toppar_all36_lipid_cholesterol.str

* Toppar stream file for cholesterol.  Stream following reading of
* top_all36_lipid.rtf
* par_all36_lipid.rtf
* top_all36_cgenff.rtf
* and par_all36_cgenff.prm
*

!topology and parameters are included for two cholesterol models. the
!model may be selected by setting variable chol_model to 1 or 2, as 
!specified below
!

set chol_model 1 !2 for original Suits et al. model

!
!1) Revised model of Lim et al.  This contains a number of NBFIXes that
!makes it unsuitable for ANTON (set chol_model 1)
!
!2) Original model of Suits et al., which is used on ANTON as well as
!being suitable for other systems (set chol_model 2 (or anything but 1....))
!
!references
!
!Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field 
!Parameters in CHARMM" 116: 203-210 (2012).
!
!Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level 
!Organization of Saturated and Polyunsaturated Fatty Acids in a 
!Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry,
!43(49):15318-28, 2004
!

!test "append"
set nat ?NATC
set app
!We're exploiting what is arguably a bug in the parser. On the left hand side,
!the quotes have priority, so NAT is correctly substituted. On the right hand
!side, the ? has priority and NATC" (sic) is not a valid substitution...
if "@NAT" ne "?NATC" if @nat ne 0 set app append

if chol_model eq 1 then

! reference
! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field 
! Parameters in CHARMM" 116: 203-210 (2012).
!

read rtf card @app
* Topology for cholesterol   
*
31  1

RESI CHL1          0.00  !cholesterol v. 2(name to avoid conflict with choline)
! by Joseph Lim, based on DEC2
! atoms names correspond to the correct cholesterol nomenclature
GROUP
ATOM C3   CRL1     0.14
ATOM H3   HGA1     0.09
ATOM O3   OHL     -0.66
ATOM H3'  HOL      0.43
GROUP
ATOM C4   CRL2    -0.18
ATOM H4A  HGA2     0.09
ATOM H4B  HGA2     0.09
GROUP
ATOM C5   CEL1     0.00
ATOM C6   CEL1    -0.15
ATOM H6   HEL1     0.15
GROUP
ATOM C7   CRL2    -0.18
ATOM H7A  HGA2     0.09
ATOM H7B  HGA2     0.09
GROUP
ATOM C8   CRL1    -0.09
ATOM H8   HGA1     0.09
GROUP
ATOM C14  CRL1    -0.09
ATOM H14  HGA1     0.09
GROUP
ATOM C15  CRL2    -0.18
ATOM H15A HGA2     0.09
ATOM H15B HGA2     0.09
GROUP
ATOM C16  CRL2    -0.18
ATOM H16A HGA2     0.09
ATOM H16B HGA2     0.09
GROUP
ATOM C17  CRL1    -0.09
ATOM H17  HGA1     0.09
GROUP
ATOM C13  CRL1     0.00
GROUP
ATOM C18  CTL3    -0.27  !methyl at c13
ATOM H18A HAL3     0.09
ATOM H18B HAL3     0.09
ATOM H18C HAL3     0.09
GROUP
ATOM C12  CRL2    -0.18
ATOM H12A HGA2     0.09
ATOM H12B HGA2     0.09
GROUP
ATOM C11  CRL2    -0.18
ATOM H11A HGA2     0.09
ATOM H11B HGA2     0.09
GROUP
ATOM C9   CRL1    -0.09
ATOM H9   HGA1     0.09
GROUP
ATOM C10  CRL1     0.00
GROUP
ATOM C19  CTL3    -0.27  !methyl at c10
ATOM H19A HAL3     0.09
ATOM H19B HAL3     0.09
ATOM H19C HAL3     0.09
GROUP
ATOM C1   CRL2    -0.18
ATOM H1A  HGA2     0.09
ATOM H1B  HGA2     0.09
GROUP
ATOM C2   CRL2    -0.18
ATOM H2A  HGA2     0.09
ATOM H2B  HGA2     0.09
GROUP
ATOM C20  CTL1    -0.09
ATOM H20  HAL1     0.09
GROUP
ATOM C21  CTL3    -0.27
ATOM H21A HAL3     0.09
ATOM H21B HAL3     0.09
ATOM H21C HAL3     0.09
GROUP
ATOM C22  CTL2    -0.18
ATOM H22A HAL2     0.09
ATOM H22B HAL2     0.09
GROUP
ATOM C23  CTL2    -0.18
ATOM H23A HAL2     0.09
ATOM H23B HAL2     0.09
GROUP
ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
ATOM H24A HAL2     0.09
ATOM H24B HAL2     0.09
GROUP
ATOM C25  CTL1    -0.09  !c25
ATOM H25  HAL1     0.09
GROUP
ATOM C26  CTL3    -0.27  !terminal methyl, c26
ATOM H26A HAL3     0.09
ATOM H26B HAL3     0.09
ATOM H26C HAL3     0.09
GROUP
ATOM C27  CTL3    -0.27  !terminal methyl, c27
ATOM H27A HAL3     0.09
ATOM H27B HAL3     0.09
ATOM H27C HAL3     0.09

BOND C3   O3   C3   H3   O3   H3'
BOND C3   C2   C2   H2A  C2   H2B
BOND C2   C1   C1   H1A  C1   H1B
BOND C3   C4   C4   H4A  C4   H4B
BOND C4   C5
BOND C5   C10
BOND C10  C1
BOND C10  C19  C19  H19A C19  H19B C19  H19C
DOUBLE C5   C6
BOND C6   H6
BOND C6   C7   C7   H7A  C7   H7B
BOND C7   C8   C8   H8
BOND C8   C9   C9   H9
BOND C9   C10
BOND C8   C14  C14  H14
BOND C14  C13
BOND C13  C12  C12  H12A C12  H12B
BOND C12  C11  C11  H11A C11  H11B
BOND C11  C9
BOND C13  C18  C18  H18A C18  H18B C18  H18C
BOND C14  C15  C15  H15A C15  H15B
BOND C15  C16  C16  H16A C16  H16B
BOND C16  C17  C17  H17
BOND C17  C13
BOND C17  C20  C20  H20
BOND C20  C21  C21  H21A C21  H21B C21  H21C
BOND C20  C22  C22  H22A C22  H22B
BOND C22  C23  C23  H23A C23  H23B
BOND C23  C24  C24  H24A C24  H24B
BOND C24  C25  C25  H25
BOND C25  C26  C26  H26A C26  H26B C26  H26C
BOND C25  C27  C27  H27A C27  H27B C27  H27C
!ICs based on CHARMM optimized structure
IC C1   C2   C3   C4    1.5383  110.44   55.92  110.66   1.5367
IC C4   C2   *C3  O3    1.5367  110.66  120.28  109.14   1.4158
IC O3   C2   *C3  H3    1.4158  109.14  118.92  109.40   1.1155
IC C2   C3   O3   H3'   1.5311  109.14  -58.51  105.39   0.9593
IC C2   C3   C4   C5    1.5311  110.66  -55.96  111.70   1.5156
IC C5   C3   *C4  H4A   1.5156  111.70  121.99  109.16   1.1099
IC H4A  C3   *C4  H4B   1.1099  109.16  115.03  107.34   1.1142
IC C3   C4   C5   C10   1.5367  111.70   54.04  115.09   1.5304
IC C10  C4   *C5  C6    1.5304  115.09 -177.32  121.28   1.3432
IC C4   C5   C6   C7    1.5156  121.28 -178.39  123.88   1.5018
IC C7   C5   *C6  H6    1.5018  123.88  177.19  119.54   1.1001
IC C5   C6   C7   C8    1.3432  123.88   14.50  112.36   1.5506
IC C8   C6   *C7  H7A   1.5506  112.36  122.18  110.84   1.1114
IC H7A  C6   *C7  H7B   1.1114  110.84  118.17  109.17   1.1124
IC C6   C7   C8   C14   1.5018  112.36 -165.89  110.02   1.5202
IC C14  C7   *C8  C9    1.5202  110.02  121.07  110.84   1.5327
IC C9   C7   *C8  H8    1.5327  110.84  119.34  108.18   1.1123
IC C7   C8   C14  C13   1.5506  110.02  179.73  115.21   1.5247
IC C13  C8   *C14 C15   1.5247  115.21  126.69  117.86   1.5382
IC C13  C8   *C14 H14   1.5247  115.21 -116.05  105.83   1.1205
IC C8   C14  C15  C16   1.5202  117.86 -163.10  103.40   1.5360
IC C16  C14  *C15 H15A  1.5360  103.40  117.45  109.62   1.1113
IC H15A C14  *C15 H15B  1.1113  109.62  121.32  111.94   1.1082
IC C14  C15  C16  C17   1.5382  103.40    7.85  106.79   1.5620
IC C17  C15  *C16 H16A  1.5620  106.79  118.96  109.25   1.1107
IC H16A C15  *C16 H16B  1.1107  109.25  120.76  111.65   1.1090
IC C13  C16  *C17 C20   1.5401  104.94  132.02  112.36   1.5633
IC C13  C16  *C17 H17   1.5401  104.94 -111.76  106.42   1.1153
IC C17  C14  *C13 C12   1.5401  100.27  122.68  106.98   1.5408
IC C12  C14  *C13 C18   1.5408  106.98  122.91  110.83   1.5518
IC C14  C13  C18  H18A  1.5247  110.83   60.33  111.48   1.1077
IC H18A C13  *C18 H18B  1.1077  111.48  119.80  110.01   1.1086
IC H18A C13  *C18 H18C  1.1077  111.48 -121.00  111.71   1.1067
IC C14  C13  C12  C11   1.5247  106.98   56.78  111.10   1.5422
IC C11  C13  *C12 H12A  1.5422  111.10  121.37  111.21   1.1067
IC H12A C13  *C12 H12B  1.1067  111.21  118.82  108.68   1.1119
IC C9   C12  *C11 H11A  1.5593  113.54  121.67  107.06   1.1093
IC H11A C12  *C11 H11B  1.1093  107.06  115.98  108.75   1.1100
IC C10  C8   *C9  H9    1.5531  112.73 -114.54  104.68   1.1185
IC C9   C5   *C10 C19   1.5531  111.91 -120.04  108.03   1.5524
IC C19  C5   *C10 C1    1.5524  108.03 -119.87  109.26   1.5579
IC C5   C10  C19  H19A  1.5304  108.03 -172.88  110.67   1.1082
IC H19A C10  *C19 H19B  1.1082  110.67  118.48  111.77   1.1080
IC H19A C10  *C19 H19C  1.1082  110.67 -120.66  110.97   1.1095
IC C2   C10  *C1  H1A   1.5383  114.55  122.42  109.26   1.1104
IC C2   C10  *C1  H1B   1.5383  114.55 -120.71  108.29   1.1134
IC C1   C3   *C2  H2A   1.5383  110.44  121.16  109.41   1.1119
IC H2A  C3   *C2  H2B   1.1119  109.41  118.30  109.70   1.1112
IC C16  C17  C20  C22   1.5620  112.36   55.21  110.55   1.5476
IC C22  C17  *C20 C21   1.5476  110.55  125.88  113.32   1.5349
IC C21  C17  *C20 H20   1.5349  113.32  118.87  107.27   1.1157
IC C17  C20  C21  H21A  1.5633  113.32   64.90  110.93   1.1077
IC H21A C20  *C21 H21B  1.1077  110.93 -121.00  110.41   1.1104
IC H21A C20  *C21 H21C  1.1077  110.93  118.40  111.29   1.1085
IC C17  C20  C22  C23   1.5633  110.55 -174.59  115.12   1.5394
IC C23  C20  *C22 H22A  1.5394  115.12  120.23  109.35   1.1116
IC H22A C20  *C22 H22B  1.1116  109.35  117.13  108.75   1.1121
IC C20  C22  C23  C24   1.5476  115.12  172.50  112.25   1.5377
IC C24  C22  *C23 H23A  1.5377  112.25  121.13  109.69   1.1108
IC H23A C22  *C23 H23B  1.1108  109.69  118.14  108.99   1.1129
IC C22  C23  C24  C25   1.5394  112.25 -176.23  114.06   1.5418
IC C25  C23  *C24 H24A  1.5418  114.06  120.56  108.44   1.1132
IC H24A C23  *C24 H24B  1.1132  108.44  117.11  109.39   1.1121
IC C23  C24  C25  C26   1.5377  114.06  174.26  111.24   1.5378
IC C26  C24  *C25 C27   1.5378  111.24  119.63  112.86   1.5381
IC C26  C24  *C25 H25   1.5378  111.24 -119.50  108.47   1.1151
IC C24  C25  C26  H26A  1.5418  111.24 -178.53  110.52   1.1105
IC H26A C25  *C26 H26B  1.1105  110.52  120.00  110.36   1.1105
IC H26A C25  *C26 H26C  1.1105  110.52 -120.09  110.33   1.1106
IC C24  C25  C27  H27A  1.5418  112.86 -178.28  110.40   1.1105
IC H27A C25  *C27 H27B  1.1105  110.40  119.95  110.31   1.1105
IC H27A C25  *C27 H27C  1.1105  110.40 -119.82  110.77   1.1097

RESI CHNS          0.00  !cholesterol with sidechain beyond c18(c20) omitted
! atoms names after the comments correspond to the
! correct cholesterol nomenclature
GROUP
ATOM C1   CRL1     0.14 !C3
ATOM H1   HGA1     0.09
ATOM O1   OHL     -0.66
ATOM HO1  HOL      0.43

ATOM C2   CRL2    -0.18 !c4
ATOM H2   HGA2     0.09
ATOM H2'  HGA2     0.09

ATOM C3   CEL1     0.00 !c5
ATOM C4   CEL1    -0.15 !c6
ATOM H4   HEL1     0.15

ATOM C5   CRL2    -0.18 !c7
ATOM H5   HGA2     0.09
ATOM H5'  HGA2     0.09

ATOM C6   CRL1    -0.09 !c8
ATOM H6   HGA1     0.09

ATOM C7   CRL1    -0.09 !c14
ATOM H7   HGA1     0.09

ATOM C8   CRL2    -0.18 !c15
ATOM H8   HGA2     0.09
ATOM H8'  HGA2     0.09

ATOM C9   CRL2    -0.18 !c16
ATOM H9   HGA2     0.09
ATOM H9'  HGA2     0.09

ATOM C10  CRL1    -0.09 !c17
ATOM H10  HGA1     0.09
GROUP
ATOM C11  CRL1     0.00 ! c14

ATOM Cc11 CTL3    -0.27  !c18, methyl at c13
ATOM H111 HAL3     0.09
ATOM H112 HAL3     0.09
ATOM H113 HAL3     0.09

ATOM C12  CRL2    -0.18 !c12
ATOM H12  HGA2     0.09
ATOM H12' HGA2     0.09

ATOM C13  CRL2    -0.18 !c11
ATOM H13  HGA2     0.09
ATOM H13' HGA2     0.09

ATOM C14  CRL1    -0.09 !c9
ATOM H14  HGA1     0.09

ATOM C15  CRL1     0.00 !c10

ATOM CC15 CTL3    -0.27  !c19, methyl at c10
ATOM H151 HAL3     0.09
ATOM H152 HAL3     0.09
ATOM H153 HAL3     0.09

ATOM C16  CRL2    -0.18 !c1
ATOM H16  HGA2     0.09
ATOM H16' HGA2     0.09

ATOM C17  CRL2    -0.18 !c2
ATOM H17  HGA2     0.09
ATOM H17' HGA2     0.09

ATOM C18  CTL3    -0.27 !c20
ATOM H181 HAL3     0.09
ATOM H182 HAL3     0.09
ATOM H183 HAL3     0.09

BOND C1 O1 C1 H1 C1 C2
BOND O1 HO1
BOND C2 C3 C2 H2 C2 H2'
DOUBLE C3 C4
BOND C4 C5 C4 H4
BOND C5 C6 C5 H5 C5 H5'
BOND C6 C7 C6 H6
BOND C7 C8 C7 H7
BOND C8 C9 C8 H8 C8 H8'
BOND C9 C10 C9 H9 C9 H9'
BOND C10 C18 C10 C11 C10 H10
BOND C11 CC11 C11 C7 C11 C12
BOND CC11 H111 CC11 H112 CC11 H113
BOND C12 C13 C12 H12 C12 H12'
BOND C13 C14 C13 H13 C13 H13'
BOND C14 C15 C14 C6 C14 H14
BOND C15 C16 C15 C3 C15 CC15
BOND CC15 H151 CC15 H152 CC15 H153
BOND C16 C17 C16 H16 C16 H16'
BOND C17 C1 C17 H17 C17 H17'
BOND C18  H181 C18 H182 C18 H183

!DONO HO1 O1
!ACCE O1

IC O1   C1   C2   C3     1.4158  109.24 -176.17  111.80   1.5153
IC C1   C2   C3   C4     1.5368  111.80 -123.48  121.41   1.3430
IC C2   C3   C4   C5     1.5153  121.41 -178.76  123.84   1.5019
IC C3   C4   C5   C6     1.3430  123.84   14.64  112.44   1.5504
IC C4   C5   C6   C7     1.5019  112.44 -166.16  109.90   1.5192
IC C5   C6   C7   C8     1.5504  109.90  -54.73  118.74   1.5447
IC C6   C7   C8   C9     1.5192  118.74 -161.90  103.72   1.5418
IC C7   C8   C9   C10    1.5447  103.72    5.69  105.45   1.5530
IC C8   C9   C10  C11    1.5418  105.45   21.50  105.85   1.5300
IC C9   C10  C11  C12    1.5530  105.85 -155.90  116.00   1.5351
IC C7   C12  *C11 CC11   1.5194  108.58 -123.00  111.88   1.5530
IC C10  C11  C12  C13    1.5300  116.00  167.75  110.42   1.5414
IC C10  C11  C7   C8     1.5300   99.46   43.93  105.86   1.5447
IC C11  C12  C13  C14    1.5351  110.42  -52.28  113.50   1.5626
IC CC11 C11  C12  C13    1.5530  111.88  -66.16  110.42   1.5414
IC CC11 C11  C7   C8     1.5530  111.12  -70.96  105.86   1.5447
IC C12  C13  C14  C15    1.5414  113.50  179.43  114.52   1.5524
IC C13  C14  C15  CC15   1.5626  114.52  -50.80  109.07   1.5522
IC C13  C14  C15  C16    1.5626  114.52   69.29  108.64   1.5574
IC C13  C14  C6   C7     1.5626  113.16  -48.42  109.31   1.5192
IC CC15 C15  C16  C17    1.5522  110.15  -68.75  114.54   1.5383
IC C14  C15  C16  C17    1.5524  108.64  171.83  114.54   1.5383
IC C14  C15  C3   C4     1.5524  111.86    7.71  123.46   1.3430
IC C15  C16  C17  C1     1.5574  114.54  -54.68  110.51   1.5312
IC C11  C9   *C10 C18    1.5300  105.85  126.88  114.22   1.5413
IC O1   C2   *C1  H1     1.4158  109.24 -119.02  109.53   1.1156
IC C2   C1   O1   HO1    1.5368  109.24   62.69  105.39   0.9593
IC C3   C1   *C2  H2     1.5153  111.80  121.88  109.11   1.1100
IC C3   C1   *C2  H2'    1.5153  111.80 -123.05  107.36   1.1142
IC C5   C3   *C4  H4     1.5019  123.84  177.13  119.55   1.1001
IC C6   C4   *C5  H5     1.5504  112.44  122.17  110.88   1.1114
IC C6   C4   *C5  H5'    1.5504  112.44 -119.69  109.16   1.1124
IC C7   C5   *C6  H6     1.5192  109.90 -119.58  108.19   1.1122
IC C8   C6   *C7  H7     1.5447  118.74  117.73  105.77   1.1205
IC C9   C7   *C8  H8     1.5418  103.72  117.51  109.61   1.1108
IC C9   C7   *C8  H8'    1.5418  103.72 -121.25  111.67   1.1078
IC C10  C8   *C9  H9     1.5530  105.45  118.45  109.64   1.1105
IC C10  C8   *C9  H9'    1.5530  105.45 -120.18  112.16   1.1085
IC C18  C9   *C10 H10    1.5413  114.22  119.69  107.07   1.1162
IC C7   C11  CC11 H111   1.5194  111.12 -178.60  110.01   1.1092
IC H111 C11  *CC1 H112   1.1092  110.01  118.82  111.63   1.1068
IC H111 C11  *CC1 H113   1.1092  110.01 -120.26  111.66   1.1075
IC C13  C11  *C12 H12    1.5414  110.42  122.09  109.96   1.1102
IC C13  C11  *C12 H12'   1.5414  110.42 -119.49  108.88   1.1120
IC C14  C12  *C13 H13    1.5626  113.50  121.59  107.14   1.1091
IC C14  C12  *C13 H13'   1.5626  113.50 -122.38  108.79   1.1098
IC C13  C6   *C14 H14    1.5626  113.16  113.80  104.59   1.1184
IC C3   C15  CC15 H151   1.5435  107.81 -172.81  110.68   1.1082
IC H151 C15  *CC1 H152   1.1082  110.68  118.52  111.71   1.1081
IC H151 C15  *CC1 H153   1.1082  110.68 -120.68  110.98   1.1094
IC C17  C15  *C16 H16    1.5383  114.54  122.43  109.27   1.1104
IC C17  C15  *C16 H16'   1.5383  114.54 -120.70  108.26   1.1134
IC C16  C1   *C17 H17    1.5383  110.51  121.12  109.37   1.1120
IC C16  C1   *C17 H17'   1.5383  110.51 -120.62  109.70   1.1111
!use hbuild for c18 hydrogens

RESI CHM1          0.00  !cholesterol analog with only rings 1 and 2
                        !and the position 19 methyl
! atoms names after the comments correspond to the
! correct cholesterol nomenclature
!
!ring 1
!
GROUP
ATOM C1   CRL1     0.14 !C3
ATOM H1   HGA1     0.09
ATOM O1   OHL     -0.66
ATOM HO1  HOL      0.43

ATOM C2   CRL2    -0.18 !c4
ATOM H2   HGA2     0.09
ATOM H2'  HGA2     0.09

ATOM C3   CEL1     0.00 !c5

ATOM C15  CRL1     0.00 !c10

ATOM C16  CRL2    -0.18 !c1
ATOM H16  HGA2     0.09
ATOM H16' HGA2     0.09

ATOM C17  CRL2    -0.18 !c2
ATOM H17  HGA2     0.09
ATOM H17' HGA2     0.09

ATOM CC15 CTL3    -0.27  !c19, methyl at c10
ATOM H151 HAL3     0.09
ATOM H152 HAL3     0.09
ATOM H153 HAL3     0.09

!ring 2

ATOM C4   CEL1    -0.15 !c6
ATOM H4   HEL1     0.15

ATOM C5   CRL2    -0.18 !c7
ATOM H5   HGA2     0.09
ATOM H5'  HGA2     0.09

ATOM C6   CRL2    -0.18 !c8
ATOM H6   HGA2     0.09
ATOM H6'  HGA2     0.09

ATOM C14  CRL2    -0.18 !c9
ATOM H14  HGA2     0.09
ATOM H14' HGA2     0.09


BOND C1  C2   C2   C3   C3   C15  C15  C16  C16  C17  C17  C1
BOND C1  O1   O1   HO1  C1   H1
BOND C2  H2   C2   H2'
BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153
BOND C16 H16  C16  H16'
BOND C17 H17  C17  H17'
DOUB C3  C4
BOND C4  C5   C5   C6   C6  C14  C14  C15
BOND C4  H4
BOND C5  H5   C5   H5'
BOND C6  H6   C6   H6'
BOND C14 H14  C14  H14'

IC C1    C2    C3    C15    0.0000    0.00    0.00    0.00   0.0000
IC C2    C3    C15   C16    0.0000    0.00    0.00    0.00   0.0000
IC C17   C1    C2    C3     0.0000    0.00    0.00    0.00   0.0000
IC C2    C17   *C1   O1     0.0000    0.00  120.00    0.00   0.0000
IC C2    C17   *C1   H1     0.0000    0.00 -120.00    0.00   0.0000
IC C17   C1    O1    HO1    0.0000    0.00  180.00    0.00   0.0000
IC C3    C1    *C2   H2     0.0000    0.00  120.00    0.00   0.0000
IC C3    C1    *C2   H2'    0.0000    0.00 -120.00    0.00   0.0000
IC C1    C2    C3    C4     0.0000    0.00  180.00    0.00   0.0000
IC C2    C3    C4    C5     0.0000    0.00  180.00    0.00   0.0000
IC C3    C4    C5    C6     0.0000    0.00   15.00    0.00   0.0000
IC C4    C5    C6    C14    0.0000    0.00  -45.00    0.00   0.0000
IC C14   C3    *C15  CC15   0.0000    0.00 -120.00    0.00   0.0000
IC C17   C15   *C16  H16    0.0000    0.00  120.00    0.00   0.0000
IC C17   C15   *C16  H16'   0.0000    0.00 -120.00    0.00   0.0000
IC C16   C1    *C17  H17    0.0000    0.00  120.00    0.00   0.0000
IC C16   C1    *C17  H17'   0.0000    0.00 -120.00    0.00   0.0000
IC C3    C15   CC15  H151   0.0000    0.00  180.00    0.00   0.0000
IC H151  C15   *CC15  H152   0.0000    0.00  120.00    0.00   0.0000
IC H151  C15   *CC15  H153   0.0000    0.00 -120.00    0.00   0.0000
IC C5    C3    *C4   H4     0.0000    0.00  180.00    0.00   0.0000
IC C6    C4    *C5   H5     0.0000    0.00  120.00    0.00   0.0000
IC C6    C4    *C5   H5'    0.0000    0.00 -120.00    0.00   0.0000
IC C14   C5    *C6   H6     0.0000    0.00  120.00    0.00   0.0000
IC C14   C5    *C6   H6'    0.0000    0.00 -120.00    0.00   0.0000
IC C6    C15   *C14  H14    0.0000    0.00  120.00    0.00   0.0000
IC C6    C15   *C14  H14'   0.0000    0.00 -120.00    0.00   0.0000

RESI ERG         0.0    ! Ergosterol
! Based off CHL1, Brent Rogaski (3/12)

GROUP                   !
ATOM C3 CRL1 0.14       !
ATOM O3 OHL -0.66       !
ATOM H3' HOL 0.43       !
ATOM H3 HGA1 0.09       !
GROUP                   !
ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
ATOM H4A HGA2 0.09      !                      \ /         \ /
ATOM H4B HGA2 0.09      !                       C26         C27
GROUP                   !                      / \         / \
ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
ATOM C6 CEL1 -0.15      !                          \  |  /
ATOM H6 HEL1 0.15       !                           \ | /
GROUP                   !                            \|/
ATOM C7 CEL1 -0.15      !                             C25
ATOM C8 CEL1 0.00       !                             |
ATOM H7 HEL1 0.15       !                             |       H28C
GROUP                   !                             |       |
ATOM C14 CRL1 -0.09     !                        H24--C24-----C28--H28B
ATOM H14 HGA1 0.09      !                             |       |
GROUP                   !                             |       H28A
ATOM C15 CRL2 -0.18     !                             |
ATOM H15A HGA2 0.09     !                             C23--H23
ATOM H15B HGA2 0.09     !                             |!
GROUP                   !                             |! (trans)
ATOM C16 CRL2 -0.18     !                             |!
ATOM H16A HGA2 0.09     !                        H22--C22
ATOM H16B HGA2 0.09     !                             |
GROUP                   !                     H21A    |
ATOM C17 CRL1 -0.09     !                     |       |
ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
GROUP                   !                     |       |
ATOM C13 CRL1 0.00      !                     H21C    |
GROUP                   !                             |
ATOM C18 CTL3 -0.27     !                       H18C  |
ATOM H18A HAL3 0.09     !                       |     |       H16B
ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
GROUP                   !                  H18A   \   |\      |
ATOM C12 CRL2 -0.18     !                          \  | H17   |
ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
ATOM H12B HGA2 0.09     !                    \       \|       |/
GROUP                   !               H12A--C12-----C13     C15--H15A
ATOM C11 CRL2 -0.18     !                    /         \     /
ATOM H11A HGA2 0.09     !             H11B  /           \   /
ATOM H11B HGA2 0.09     !                \ /             \ /
GROUP                   !           H11A--C11             C14--H14
ATOM C9 CRL1 -0.09      !                  \             /
ATOM H9 HGA1 0.09       !           H19C    \           /
GROUP                   !            |       \         /
ATOM C10 CRL1 0.00      !      H19A-C19-H19B  C9------C8
GROUP                   !              \     / \      \\
ATOM C19 CTL3 -0.27     !         H1B   \   /   H9     \\
ATOM H19A HAL3 0.09     !         |      \ /            \\
ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7--H7
ATOM H19C HAL3 0.09     !        /         \             /
GROUP                   ! H2A   /           \           /
ATOM C1 CRL2 -0.18      !    \ /             \  -----  /
ATOM H1A HGA2 0.09      !     C2              C5------C6
ATOM H1B HGA2 0.09      !    / \             /         \
GROUP                   ! H2B   \           /           H6
ATOM C2 CRL2 -0.18      !        \         /
ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
ATOM H2B HGA2 0.09      !         |       |
GROUP                   !         |       H4B
ATOM C20 CTL1 -0.09     !         |
ATOM H20 HAL1 0.09      !    H3'--O3
GROUP                   !
ATOM C21 CTL3 -0.27     !
ATOM H21A HAL3 0.09     !
ATOM H21B HAL3 0.09     !
ATOM H21C HAL3 0.09     !
GROUP                   !
ATOM C22 CEL1 -0.15     !
ATOM C23 CEL1 -0.15     !
ATOM H22 HEL1 0.15      !
ATOM H23 HEL1 0.15      !
GROUP                   !
ATOM C24 CTL1 -0.09     !
ATOM H24 HAL1 0.09      !
GROUP                   !
ATOM C25 CTL1 -0.09     !
ATOM H25 HAL1 0.09      !
GROUP                   !
ATOM C26 CTL3 -0.27     !
ATOM H26A HAL3 0.09     !
ATOM H26B HAL3 0.09     !
ATOM H26C HAL3 0.09     !
GROUP                   !
ATOM C27 CTL3 -0.27     !
ATOM H27A HAL3 0.09     !
ATOM H27B HAL3 0.09     !
ATOM H27C HAL3 0.09     !
GROUP                   !
ATOM C28 CTL3 -0.27     !
ATOM H28A HAL3 0.09     !
ATOM H28B HAL3 0.09     !
ATOM H28C HAL3 0.09     !

BOND C3 O3 C3 H3 O3 H3'
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7
DOUBLE C7 C8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22
DOUBLE C22 C23
BOND C23 H23
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 H28C

!ICs based on CHARMM optimized structure updated 3-2012 BJR
IC      C4      C2      *C3     O3      1.5384  111.29  120.53  109.15  1.4152
IC      O3      C2      *C3     H3      1.4152  109.15  118.43  109.07  1.1161
IC      C2      C3      O3      H3'     1.534   109.15  -59.53  105.21  0.9594
IC      C2      C3      C4      C5      1.534   111.29  -55.64  110.68  1.5147
IC      C5      C3      *C4     H4A     1.5147  110.68  -122.49 107.48  1.114
IC      H4A     C3      *C4     H4B     1.114   107.48  -115.4  109.39  1.1091
IC      C3      C4      C5      C10     1.5384  110.68  54.27   115.86  1.5508
IC      C10     C4      *C5     C6      1.5508  115.86  -176.59 122.84  1.3509
IC      C4      C5      C6      C7      1.5147  122.84  175.21  124.45  1.3514
IC      C7      C5      *C6     H6      1.3514  124.45  -178.72 117.51  1.0999
IC      C5      C6      C7      C8      1.3509  124.45  -2.28   123.72  1.349
IC      C8      C6      *C7     H7      1.349   123.72  -177.09 118.27  1.0989
IC      C6      C7      C8      C14     1.3514  123.72  -174.8  125.77  1.5158
IC      C14     C7      *C8     C9      1.5158  125.77  176.26  121.16  1.534
IC      C7      C8      C14     C13     1.349   125.77  -127.21 114.84  1.527
IC      C13     C8      *C14    C15     1.527   114.84  128.62  120.79  1.5474
IC      C13     C8      *C14    H14     1.527   114.84  -114.65 104.93  1.1181
IC      C8      C14     C15     C16     1.5158  120.79  -164.56 103.93  1.5364
IC      C16     C14     *C15    H15A    1.5364  103.93  -121.65 111.8   1.1083
IC      H15A    C14     *C15    H15B    1.1083  111.8   -121.53 110.09  1.1118
IC      C14     C15     C16     C17     1.5474  103.93  8.48    106.75  1.5641
IC      C17     C15     *C16    H16A    1.5641  106.75  -120.41 111.79  1.1095
IC      H16A    C15     *C16    H16B    1.1095  111.79  -120.41 109.03  1.1113
IC      C13     C16     *C17    C20     1.5483  105.1   131.23  112.64  1.5382
IC      C13     C16     *C17    H17     1.5483  105.1   -111.42 106.08  1.1169
IC      C17     C14     *C13    C12     1.5483  100.83  123.37  107.03  1.5453
IC      C12     C14     *C13    C18     1.5453  107.03  121.68  110     1.5503
IC      C14     C13     C18     H18A    1.527   110     64.09   111.53  1.1074
IC      H18A    C13     *C18    H18B    1.1074  111.53  -120.53 111.19  1.1083
IC      H18A    C13     *C18    H18C    1.1074  111.53  120     110.03  1.1088
IC      C14     C13     C12     C11     1.527   107.03  56.14   111.71  1.5474
IC      C11     C13     *C12    H12A    1.5474  111.71  -120.3  108.81  1.1114
IC      H12A    C13     *C12    H12B    1.1114  108.81  -118.79 110.91  1.1064
IC      C9      C12     *C11    H11A    1.5641  114.35  -121.47 108.03  1.1115
IC      H11A    C12     *C11    H11B    1.1115  108.03  -116.16 107.02  1.1107
IC      C10     C8      *C9     H9      1.5774  115.61  -115.28 104.59  1.1141
IC      C9      C5      *C10    C19     1.5774  113.62  -120.34 106.21  1.554
IC      C19     C5      *C10    C1      1.554   106.21  -117.85 108.65  1.5564
IC      C5      C10     C19     H19A    1.5508  106.21  63.88   110.62  1.1106
IC      H19A    C10     *C19    H19B    1.1106  110.62  -120.12 112.1   1.1066
IC      H19A    C10     *C19    H19C    1.1106  110.62  121.49  111.12  1.1081
IC      C2      C10     *C1     H1A     1.5411  114.47  -120.26 108.38  1.1136
IC      C2      C10     *C1     H1B     1.5411  114.47  123.02  108.74  1.1111
IC      C1      C3      *C2     H2A     1.5411  110.88  -121.14 109.65  1.1104
IC      H2A     C3      *C2     H2B     1.1104  109.65  -117.79 109.12  1.1121
IC      C16     C17     C20     C22     1.5641  112.64  51.77   111.66  1.5187
IC      C22     C17     *C20    C21     1.5187  111.66  119.38  111.66  1.5443
IC      C21     C17     *C20    H20     1.5443  111.66  119.6   109.11  1.1139
IC      C17     C20     C21     H21A    1.5382  111.66  69.91   110.37  1.1067
IC      H21A    C20     *C21    H21B    1.1067  110.37  -121    111.06  1.1104
IC      H21A    C20     *C21    H21C    1.1067  110.37  117.94  111.09  1.1119
IC      C17     C20     C22     C23     1.5382  111.66  -127.81 124.83  1.3444
IC      C23     C20     *C22    H22     1.3444  124.83  -179.53 115.68  1.1005
IC      C20     C22     C23     C24     1.5187  124.83  -179.44 124.94  1.5151
IC      C24     C22     *C23    H23     1.5151  124.94  178.9   119.39  1.1007
IC      C22     C23     C24     C25     1.3444  124.94  74.2    112.31  1.5348
IC      C25     C23     *C24    C28     1.5348  112.31  125.07  109.12  1.5491
IC      C28     C23     *C24    H24     1.5491  109.12  116.8   108.77  1.1162
IC      C23     C24     C25     C26     1.5151  112.31  66.3    112.54  1.5424
IC      C26     C24     *C25    C27     1.5424  112.54  124.63  110.25  1.5415
IC      C26     C24     *C25    H25     1.5424  112.54  -118.78 107.84  1.1178
IC      C24     C25     C26     H26A    1.5348  112.54  66.53   111.05  1.1092
IC      H26A    C25     *C26    H26B    1.1092  111.05  -121.38 111.05  1.1097
IC      H26A    C25     *C26    H26C    1.1092  111.05  119.06  109.67  1.1108
IC      C24     C25     C27     H27A    1.5348  110.25  52.82   110.63  1.11
IC      H27A    C25     *C27    H27B    1.11    110.63  -121    111.09  1.1092
IC      H27A    C25     *C27    H27C    1.11    110.63  119.67  109.85  1.1108
IC      C23     C24     C28     H28A    1.5151  109.12  59.12   110.24  1.1113
IC      H28A    C24     *C28    H28B    1.1113  110.24  -120.08 111.67  1.1097
IC      H28A    C24     *C28    H28C    1.1113  110.24  118.88  111.07  1.1085

RESI SITO         0.0   !  beta-Sitosterol
GROUP                   !
ATOM C3  CRL1 0.14      ! 
ATOM H3  HGA1 0.09      !
ATOM O3  OHL -0.66      !
ATOM H3' HOL  0.43      !
GROUP                   !
ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
ATOM H4A HGA2 0.09      !                      \ /         \ /
ATOM H4B HGA2 0.09      !                       C26         C27
GROUP                   !                      / \         / \
ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
ATOM C6 CEL1 -0.15      !                          \  |  /
ATOM H6 HEL1 0.15       !                           \ | /
GROUP                   !                            \|/
ATOM C7 CRL2 -0.18      !                             C25
ATOM H7A HGA2 0.09      !                             |
ATOM H7B HGA2 0.09      !                             |
GROUP                   !                             |
ATOM C8 CRL1 -0.09      !                             |           
ATOM H8 HGA1 0.09       !                             |       H28B     H29A
GROUP                   !                             |       |        |
ATOM C14 CRL1 -0.09     !                        H24--C24-----C28-----C29--H29B
ATOM H14 HGA1 0.09      !                             |       |        |
GROUP                   !                             |       H28A     H29C
ATOM C15 CRL2 -0.18     !                             |
ATOM H15A HGA2 0.09     !                       H23A--C23--H23B
ATOM H15B HGA2 0.09     !                             |
GROUP                   !                             |
ATOM C16 CRL2 -0.18     !                             |
ATOM H16A HGA2 0.09     !                       H22A--C22--H22B
ATOM H16B HGA2 0.09     !                             |
GROUP                   !                     H21A    |
ATOM C17 CRL1 -0.09     !                     |       |
ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
GROUP                   !                     |       |
ATOM C13 CRL1 0.00      !                     H21C    |
GROUP                   !                             |
ATOM C18 CTL3 -0.27     !                       H18C  |
ATOM H18A HAL3 0.09     !                       |     |       H16B
ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
GROUP                   !                  H18A   \   |\      |
ATOM C12 CRL2 -0.18     !                          \  | H17   |
ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
ATOM H12B HGA2 0.09     !                    \       \|       |/
GROUP                   !               H12A--C12-----C13     C15--H15A
ATOM C11 CRL2 -0.18     !                    /         \     /
ATOM H11A HGA2 0.09     !             H11B  /           \   /
ATOM H11B HGA2 0.09     !                \ /             \ /
GROUP                   !           H11A--C11             C14--H14
ATOM C9 CRL1 -0.09      !                  \             /
ATOM H9 HGA1  0.09      !           H19C    \       H8  /
GROUP                   !            |       \       \ /
ATOM C10 CRL1  0.00     !      H19A-C19-H19B  C9------C8
GROUP                   !              \     / \       \
ATOM C19 CTL3 -0.27     !         H1B   \   /   H9      \   H7A
ATOM H19A HAL3 0.09     !         |      \ /             \  /
ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7
ATOM H19C HAL3 0.09     !        /         \             / \
GROUP                   ! H2A   /           \           /   H7B
ATOM C1 CRL2 -0.18      !    \ /             \  ------ /
ATOM H1A HGA2 0.09      !     C2              C5------C6
ATOM H1B HGA2 0.09      !    / \             /         \
GROUP                   ! H2B   \           /           H6
ATOM C2 CRL2 -0.18      !        \         /
ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
ATOM H2B HGA2 0.09      !         |       |
GROUP                   !         |       H4B
ATOM C20 CTL1 -0.09     !         |
ATOM H20 HAL1   0.09    !    H3'--O3
GROUP                   !
ATOM C21 CTL3  -0.27    !
ATOM H21A HAL3  0.09    !
ATOM H21B HAL3  0.09    !
ATOM H21C HAL3  0.09    !
GROUP                   !
ATOM C22  CTL2 -0.18    !
ATOM H22A HAL2  0.09    !
ATOM H22B HAL2  0.09    !
GROUP                   !
ATOM C23  CTL2 -0.18    !
ATOM H23A HAL2  0.09    !
ATOM H23B HAL2  0.09    !
GROUP                   !
ATOM C24 CTL1 -0.09     !
ATOM H24 HAL1  0.09     !
GROUP                   !
ATOM C25 CTL1 -0.09     !
ATOM H25 HAL1  0.09     !
GROUP                   !
ATOM C26 CTL3 -0.27     !
ATOM H26A HAL3 0.09     !
ATOM H26B HAL3 0.09     !
ATOM H26C HAL3 0.09     !
GROUP                   !
ATOM C27 CTL3 -0.27     !
ATOM H27A HAL3 0.09     !
ATOM H27B HAL3 0.09     !
ATOM H27C HAL3 0.09     !
GROUP                   !
ATOM C28 CTL2 -0.18     !
ATOM H28A HAL2 0.09     !
ATOM H28B HAL2 0.09     !
GROUP                   !
ATOM C29 CTL3 -0.27     !
ATOM H29A HAL3 0.09     !
ATOM H29B HAL3 0.09     !
ATOM H29C HAL3 0.09     !

BOND C3 O3 C3 H3 O3 H3'
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!IC table by CHARMM ic generate
!      I      J      K     L  R(I(J/K)) T(I(JK/KJ))  PHI   T(JKL)  R(KL) 
IC C1    C2    C3    C4     1.5425  109.98   58.15  109.78   1.5363
IC C4    C2   *C3    O3     1.5614  110.14  115.63  112.44   1.4052
IC O3    C2   *C3    H3     1.4052  112.44  121.91  109.94   1.1110
IC C2    C3    O3    H3'    1.5481  112.44   16.69  111.55   0.9600
IC C2    C3    C4    C5     1.5481  110.14  -57.11  113.38   1.4781
IC C5    C3   *C4    H4A    1.4781  113.38  116.30  100.70   1.1110
IC H4A   C3   *C4    H4B    1.1110  100.70  121.05  113.53   1.1110
IC C3    C4    C5    C10    1.5614  113.38   47.05  115.71   1.6032
IC C10   C4   *C5    C6     1.6032  115.71 -175.59  121.48   1.3118
IC C4    C5    C6    C7     1.4781  121.48  179.72  126.06   1.5250
IC C7    C5   *C6    H6     1.5250  126.06  177.70  114.72   1.1000
IC C5    C6    C7    C8     1.3118  126.06    6.14  113.57   1.5411
IC C8    C6   *C7    H7A    1.5411  113.57  124.57  109.39   1.1110
IC H7A   C6   *C7    H7B    1.1110  109.39  112.27  105.47   1.1110
IC C6    C7    C8    C14    1.5250  113.57 -156.98  108.82   1.5247
IC C14   C7   *C8    C9     1.5247  108.82  121.65  111.80   1.5528
IC C9    C7   *C8    H8     1.5528  111.80  118.34  106.77   1.1110
IC C7    C8    C14   C13    1.5411  108.82 -179.93  114.78   1.5511
IC C13   C8   *C14   C15    1.5511  114.78  127.01  117.29   1.5049
IC C13   C8   *C14   H14    1.5511  114.78 -121.80  106.97   1.1110
IC C8    C14   C15   C16    1.5247  117.29 -164.40  105.99   1.5740
IC C16   C14  *C15   H15A   1.5740  105.99  125.51  110.98   1.1110
IC H15A  C14  *C15   H15B   1.1110  110.98  118.15  112.47   1.1110
IC C14   C15   C16   C17    1.5049  105.99    8.40  101.13   1.5604
IC C17   C15  *C16   H16A   1.5604  101.13  120.24  112.66   1.1110
IC H16A  C15  *C16   H16B   1.1110  112.66  122.80  114.92   1.1110
IC C13   C16  *C17   C20    1.5408  110.40  135.55  112.19   1.5585
IC C13   C16  *C17   H17    1.5408  110.40 -111.30  108.54   1.1110
IC C17   C14  *C13   C12    1.5408   96.21  126.93  108.95   1.5449
IC C12   C14  *C13   C18    1.5449  108.95  125.67  112.03   1.5959
IC C14   C13   C18   H18A   1.5511  112.03   59.86  105.90   1.1110
IC H18A  C13  *C18   H18B   1.1110  105.90  121.44  112.98   1.1110
IC H18A  C13  *C18   H18C   1.1110  105.90 -115.49  113.78   1.1110
IC C14   C13   C12   C11    1.5511  108.95   55.50  108.69   1.5667
IC C11   C13  *C12   H12A   1.5667  108.69  120.36  114.84   1.1110
IC H12A  C13  *C12   H12B   1.1110  114.84  134.32  111.99   1.1110
IC C9    C12  *C11   H11A   1.5661  113.29  123.44  111.09   1.1110
IC H11A  C12  *C11   H11B   1.1110  111.09  119.55  108.81   1.1110
IC C10   C8   *C9    H9     1.5596  114.24 -123.22  105.85   1.1110
IC C9    C5   *C10   C19    1.5596  108.96 -119.21  103.05   1.5822
IC C19   C5   *C10   C1     1.5822  103.05 -120.22  113.87   1.5719
IC C5    C10   C19   H19A   1.6032  103.05 -167.91  105.17   1.1110
IC H19A  C10  *C19   H19B   1.1110  105.17  117.83  110.02   1.1110
IC H19A  C10  *C19   H19C   1.1110  105.17 -113.41  116.87   1.1110
IC C2    C10  *C1    H1A    1.5748  111.85  122.31  112.41   1.1110
IC C2    C10  *C1    H1B    1.5748  111.85 -115.17  108.89   1.1110
IC C1    C3   *C2    H2A    1.5748  111.28  108.57  114.79   1.1110
IC H2A   C3   *C2    H2B    1.1110  114.79  130.06  115.45   1.1110
IC C16   C17   C20   C22    1.5604  112.19   63.09  110.55   1.5457
IC C22   C17  *C20   C21    1.5457  110.55  117.76  114.29   1.5454
IC C21   C17  *C20   H20    1.5454  114.29  123.20  112.25   1.1110
IC C17   C20   C21   H21A   1.5585  114.29   63.46  102.59   1.1110
IC H21A  C20  *C21   H21B   1.1110  102.59 -104.97  108.57   1.1110
IC H21A  C20  *C21   H21C   1.1110  102.59  124.57  117.48   1.1110
IC C17   C20   C22   C23    1.5585  110.55 -154.15  120.40   1.4799
IC C23   C20  *C22   H22A   1.4799  120.40  128.99  110.01   1.1110
IC H22A  C20  *C22   H22B   1.1110  110.01  106.96  103.91   1.1110
IC C20   C22   C23   C24    1.5457  120.40  179.97  118.23   1.5226
IC C24   C22  *C23   H23A   1.5226  118.23  117.35  116.59   1.1110
IC H23A  C22  *C23   H23B   1.1110  116.59  109.14  105.33   1.1110
IC C22   C23   C24   C25    1.4799  118.23 -141.10  108.01   1.5402
IC C25   C23  *C24   C28    1.5402  108.01 -126.79  109.69   1.5069
IC C28   C23  *C24   H24    1.5069  109.69 -120.24  107.94   1.1110
IC C23   C24   C25   C26    1.5226  108.01  -53.24  113.42   1.5913
IC C26   C24  *C25   C27    1.5913  113.42  126.06  111.29   1.5764
IC C26   C24  *C25   H25    1.5913  113.42 -117.89  114.16   1.1110
IC C24   C25   C26   H26A   1.5402  113.42    9.38  108.77   1.1110
IC H26A  C25  *C26   H26B   1.1110  108.77  118.59  114.62   1.1110
IC H26A  C25  *C26   H26C   1.1110  108.77 -121.37  111.02   1.1110
IC C24   C25   C27   H27A   1.5402  111.29  -51.12  116.25   1.1110
IC H27A  C25  *C27   H27B   1.1110  116.25  136.82  114.66   1.1110
IC H27A  C25  *C27   H27C   1.1110  116.25 -118.20  104.68   1.1110
IC C23   C24   C28   C29    1.5226  109.69  176.49  114.11   1.5039
IC C29   C24  *C28   H28A   1.5039  114.11 -122.70  109.66   1.1110
IC H28A  C24  *C28   H28B   1.1110  109.66 -121.24  113.74   1.1110
IC C24   C28   C29   H29A   1.5069  114.11  151.34  109.11   1.1110
IC H29A  C28  *C29   H29B   1.1110  109.11 -111.49  108.42   1.1110
IC H29A  C28  *C29   H29C   1.1110  109.11  130.25  116.78   1.1110


RESI STIG         0.0   !  Stigmasterol
GROUP                   !
ATOM C3  CRL1 0.14      ! 
ATOM H3  HGA1 0.09      !
ATOM O3  OHL -0.66      !
ATOM H3' HOL  0.43      !
GROUP                   !
ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
ATOM H4A HGA2 0.09      !                      \ /         \ /
ATOM H4B HGA2 0.09      !                       C26         C27
GROUP                   !                      / \         / \
ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
ATOM C6 CEL1 -0.15      !                          \  |  /
ATOM H6 HEL1 0.15       !                           \ | /
GROUP                   !                            \|/
ATOM C7 CRL2 -0.18      !                             C25
ATOM H7A HGA2 0.09      !                             |
ATOM H7B HGA2 0.09      !                             |
GROUP                   !                             |
ATOM C8 CRL1 -0.09      !                             |           
ATOM H8 HGA1 0.09       !                             |       H28B     H29A
GROUP                   !                             |       |        |
ATOM C14 CRL1 -0.09     !                        H24--C24-----C28-----C29--H29B
ATOM H14 HGA1 0.09      !                             |       |        |
GROUP                   !                             |       H28A     H29C
ATOM C15 CRL2 -0.18     !                             |
ATOM H15A HGA2 0.09     !                             C23--H23
ATOM H15B HGA2 0.09     !                             ||
GROUP                   !                             || (trans)
ATOM C16 CRL2 -0.18     !                             ||
ATOM H16A HGA2 0.09     !                        H22--C22
ATOM H16B HGA2 0.09     !                             |
GROUP                   !                     H21A    |
ATOM C17 CRL1 -0.09     !                     |       |
ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
GROUP                   !                     |       |
ATOM C13 CRL1 0.00      !                     H21C    |
GROUP                   !                             |
ATOM C18 CTL3 -0.27     !                       H18C  |
ATOM H18A HAL3 0.09     !                       |     |       H16B
ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
GROUP                   !                  H18A   \   |\      |
ATOM C12 CRL2 -0.18     !                          \  | H17   |
ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
ATOM H12B HGA2 0.09     !                    \       \|       |/
GROUP                   !               H12A--C12-----C13     C15--H15A
ATOM C11 CRL2 -0.18     !                    /         \     /
ATOM H11A HGA2 0.09     !             H11B  /           \   /
ATOM H11B HGA2 0.09     !                \ /             \ /
GROUP                   !           H11A--C11             C14--H14
ATOM C9 CRL1 -0.09      !                  \             /
ATOM H9 HGA1 0.09       !           H19C    \       H8  /
GROUP                   !            |       \       \ /
ATOM C10 CRL1 0.00      !      H19A-C19-H19B  C9------C8
GROUP                   !              \     / \       \
ATOM C19 CTL3 -0.27     !         H1B   \   /   H9      \   H7A
ATOM H19A HAL3 0.09     !         |      \ /             \  /
ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7
ATOM H19C HAL3 0.09     !        /         \             / \
GROUP                   ! H2A   /           \           /   H7B
ATOM C1 CRL2 -0.18      !    \ /             \  ------ /
ATOM H1A HGA2 0.09      !     C2              C5------C6
ATOM H1B HGA2 0.09      !    / \             /         \
GROUP                   ! H2B   \           /           H6
ATOM C2 CRL2 -0.18      !        \         /
ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
ATOM H2B HGA2 0.09      !         |       |
GROUP                   !         |       H4B
ATOM C20 CTL1 -0.09     !         |
ATOM H20 HAL1 0.09      !    H3'--O3
GROUP                   !
ATOM C21 CTL3 -0.27     !
ATOM H21A HAL3 0.09     !
ATOM H21B HAL3 0.09     !
ATOM H21C HAL3 0.09     !
GROUP                   !
ATOM C22 CEL1 -0.15     !
ATOM C23 CEL1 -0.15     !
ATOM H22 HEL1 0.15      !
ATOM H23 HEL1 0.15      !
GROUP                   !
ATOM C24 CTL1 -0.09     !
ATOM H24 HAL1  0.09     !
GROUP                   !
ATOM C25 CTL1 -0.09     !
ATOM H25 HAL1 0.09      !
GROUP                   !
ATOM C26 CTL3 -0.27     !
ATOM H26A HAL3 0.09     !
ATOM H26B HAL3 0.09     !
ATOM H26C HAL3 0.09     !
GROUP                   !
ATOM C27 CTL3 -0.27     !
ATOM H27A HAL3 0.09     !
ATOM H27B HAL3 0.09     !
ATOM H27C HAL3 0.09     !
GROUP                   !
ATOM C28 CTL2 -0.18     !
ATOM H28A HAL2 0.09     !
ATOM H28B HAL2 0.09     !
GROUP                   !
ATOM C29 CTL3 -0.27     !
ATOM H29A HAL3 0.09     !
ATOM H29B HAL3 0.09     !
ATOM H29C HAL3 0.09     !

BOND C3 O3 C3 H3 O3 H3'
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22
DOUBLE C22 C23
BOND C23 H23
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!IC table by CHARMM ic generate
!      I      J      K     L  R(I(J/K)) T(I(JK/KJ))  PHI   T(JKL)  R(KL) 
IC C1    C2    C3    C4     1.5374  109.66   53.63  111.70   1.5357
IC C4    C2   *C3    O3     1.4600  116.45  124.37  115.09   1.4138
IC O3    C2   *C3    H3     1.4138  115.09  111.63  103.06   1.1110
IC C2    C3    O3    H3'    1.5011  115.09   12.45  103.88   0.9600
IC C2    C3    C4    C5     1.5011  116.45  -48.20  113.63   1.5551
IC C5    C3   *C4    H4A    1.5551  113.63 -124.55  114.65   1.1110
IC H4A   C3   *C4    H4B    1.1110  114.65 -121.73  109.77   1.1110
IC C3    C4    C5    C10    1.4600  113.63   47.69  111.85   1.5760
IC C10   C4   *C5    C6     1.5760  111.85 -176.22  127.17   1.3458
IC C4    C5    C6    C7     1.5551  127.17 -173.81  128.86   1.4452
IC C7    C5   *C6    H6     1.4452  128.86 -179.80  115.00   1.1000
IC C5    C6    C7    C8     1.3458  128.86    1.75  111.43   1.5827
IC C8    C6   *C7    H7A    1.5827  111.43  127.40  111.35   1.1110
IC H7A   C6   *C7    H7B    1.1110  111.35  117.59  105.43   1.1110
IC C6    C7    C8    C14    1.4452  111.43 -157.15  111.37   1.5222
IC C14   C7   *C8    C9     1.5222  111.37  126.86  115.77   1.5005
IC C9    C7   *C8    H8     1.5005  115.77  116.26  103.10   1.1110
IC C7    C8    C14   C13    1.5827  111.37 -174.43  116.65   1.5236
IC C13   C8   *C14   C15    1.5236  116.65  133.34  122.31   1.5523
IC C13   C8   *C14   H14    1.5236  116.65 -111.52  101.68   1.1110
IC C8    C14   C15   C16    1.5222  122.31 -166.78  102.64   1.5553
IC C16   C14  *C15   H15A   1.5553  102.64 -122.90  109.69   1.1110
IC H15A  C14  *C15   H15B   1.1110  109.69 -119.53  111.74   1.1110
IC C14   C15   C16   C17    1.5523  102.64    5.54  107.73   1.5892
IC C17   C15  *C16   H16A   1.5892  107.73 -125.75  115.88   1.1110
IC H16A  C15  *C16   H16B   1.1110  115.88 -117.35  103.73   1.1110
IC C13   C16  *C17   C20    1.5251  103.03  137.81  115.32   1.4998
IC C13   C16  *C17   H17    1.5251  103.03 -106.00  101.80   1.1110
IC C17   C14  *C13   C12    1.5251  102.84  118.75  106.60   1.4784
IC C12   C14  *C13   C18    1.4784  106.60  125.19  108.76   1.5467
IC C14   C13   C18   H18A   1.5236  108.76 -168.94  111.63   1.1110
IC H18A  C13  *C18   H18B   1.1110  111.63 -119.95  115.77   1.1110
IC H18A  C13  *C18   H18C   1.1110  111.63  118.51  113.11   1.1110
IC C14   C13   C12   C11    1.5236  106.60   56.04  113.05   1.5836
IC C11   C13  *C12   H12A   1.5836  113.05 -121.48  105.21   1.1110
IC H12A  C13  *C12   H12B   1.1110  105.21 -122.79  112.66   1.1110
IC C9    C12  *C11   H11A   1.5522  111.03 -120.32  104.78   1.1110
IC H11A  C12  *C11   H11B   1.1110  104.78 -114.59  109.24   1.1110
IC C10   C8   *C9    H9     1.5345  116.11 -111.52   94.43   1.1110
IC C9    C5   *C10   C19    1.5345  111.76 -117.35  111.31   1.5484
IC C19   C5   *C10   C1     1.5484  111.31 -124.33  109.05   1.5749
IC C5    C10   C19   H19A   1.5760  111.31 -161.99  108.74   1.1110
IC H19A  C10  *C19   H19B   1.1110  108.74 -131.18  115.95   1.1110
IC H19A  C10  *C19   H19C   1.1110  108.74  113.77  105.26   1.1110
IC C2    C10  *C1    H1A    1.5252  110.50 -118.40  108.36   1.1110
IC C2    C10  *C1    H1B    1.5252  110.50  119.03  105.91   1.1110
IC C1    C3   *C2    H2A    1.5252  111.08 -117.58  111.07   1.1110
IC H2A   C3   *C2    H2B    1.1110  111.07 -118.37  108.64   1.1110
IC C16   C17   C20   C22    1.5892  115.32   28.71  113.92   1.4966
IC C22   C17  *C20   C21    1.4966  113.92  126.49  112.68   1.4791
IC C21   C17  *C20   H20    1.4791  112.68  123.18  109.73   1.1110
IC C17   C20   C21   H21A   1.4998  112.68 -168.75  107.07   1.1110
IC H21A  C20  *C21   H21B   1.1110  107.07  124.22  115.92   1.1110
IC H21A  C20  *C21   H21C   1.1110  107.07 -113.90  111.07   1.1110
IC C17   C20   C22   C23    1.4998  113.92 -111.53  123.11   1.3675
IC C23   C20  *C22   H22    1.3675  123.11  169.63  115.56   1.1000
IC C20   C22   C23   C24    1.4966  123.11  165.09  127.56   1.5687
IC C24   C22  *C23   H23    1.5687  127.56 -171.50  119.49   1.1000
IC C22   C23   C24   C25    1.3675  127.56 -109.85  110.86   1.4914
IC C25   C23  *C24   C28    1.4914  110.86 -116.70  112.32   1.5935
IC C28   C23  *C24   H24    1.5935  112.32 -120.62  111.47   1.1110
IC C23   C24   C25   C26    1.5687  110.86  -43.82  113.65   1.5159
IC C26   C24  *C25   C27    1.5159  113.65  127.06  109.33   1.5890
IC C26   C24  *C25   H25    1.5159  113.65 -120.79  103.04   1.1110
IC C24   C25   C26   H26A   1.4914  113.65 -173.69  108.07   1.1110
IC H26A  C25  *C26   H26B   1.1110  108.07 -121.53  112.72   1.1110
IC H26A  C25  *C26   H26C   1.1110  108.07  111.96  112.42   1.1110
IC C24   C25   C27   H27A   1.4914  109.33  -75.83  116.02   1.1110
IC H27A  C25  *C27   H27B   1.1110  116.02 -127.41  112.98   1.1110
IC H27A  C25  *C27   H27C   1.1110  116.02  125.01  102.34   1.1110
IC C23   C24   C28   C29    1.5687  112.32  -64.65  114.58   1.5403
IC C29   C24  *C28   H28A   1.5403  114.58 -111.09   99.41   1.1110
IC H28A  C24  *C28   H28B   1.1110  99.41  -111.25  120.66   1.1110
IC C24   C28   C29   H29A   1.5935  114.58 -171.60  114.68   1.1110
IC H29A  C28  *C29   H29B   1.1110  114.68 -118.84  111.22   1.1110
IC H29A  C28  *C29   H29C   1.1110  114.68  124.20  111.33   1.1110


RESI CHSD         -1.00  ! Cholesteryl HemiSuccinate (deprotonated) Y01
! based on CHL1 / LAU / LPPC
GROUP
ATOM C3   CRL1     0.17! LPPC
ATOM H3   HGA1     0.09! LPPC
ATOM O3   OSL     -0.49! LPPC
ATOM C4'  CL       0.90! LPPC
ATOM O2'  OBL     -0.63! LPPC
ATOM C5'  CTL2    -0.22! LPPC
ATOM H5A'  HAL2    0.09! LPPC
ATOM H5B'  HAL2    0.09! LPPC
GROUP
ATOM O3'   OCL    -0.76! LAU
ATOM O4'   OCL    -0.76! LAU
ATOM C7'   CL      0.62! LAU
ATOM C6'   CTL2   -0.28! LAU
ATOM H6A'  HAL2    0.09! LAU
ATOM H6B'  HAL2    0.09! LAU
GROUP
ATOM C4   CRL2    -0.18
ATOM H4A  HGA2     0.09
ATOM H4B  HGA2     0.09
GROUP
ATOM C5   CEL1     0.00
ATOM C6   CEL1    -0.15
ATOM H6   HEL1     0.15
GROUP
ATOM C7   CRL2    -0.18
ATOM H7A  HGA2     0.09
ATOM H7B  HGA2     0.09
GROUP
ATOM C8   CRL1    -0.09
ATOM H8   HGA1     0.09
GROUP
ATOM C14  CRL1    -0.09
ATOM H14  HGA1     0.09
GROUP
ATOM C15  CRL2    -0.18
ATOM H15A HGA2     0.09
ATOM H15B HGA2     0.09
GROUP
ATOM C16  CRL2    -0.18
ATOM H16A HGA2     0.09
ATOM H16B HGA2     0.09
GROUP
ATOM C17  CRL1    -0.09
ATOM H17  HGA1     0.09
GROUP
ATOM C13  CRL1     0.00
GROUP
ATOM C18  CTL3    -0.27  !methyl at c13
ATOM H18A HAL3     0.09
ATOM H18B HAL3     0.09
ATOM H18C HAL3     0.09
GROUP
ATOM C12  CRL2    -0.18
ATOM H12A HGA2     0.09
ATOM H12B HGA2     0.09
GROUP
ATOM C11  CRL2    -0.18
ATOM H11A HGA2     0.09
ATOM H11B HGA2     0.09
GROUP
ATOM C9   CRL1    -0.09
ATOM H9   HGA1     0.09
GROUP
ATOM C10  CRL1     0.00
GROUP
ATOM C19  CTL3    -0.27  !methyl at c10
ATOM H19A HAL3     0.09
ATOM H19B HAL3     0.09
ATOM H19C HAL3     0.09
GROUP
ATOM C1   CRL2    -0.18
ATOM H1A  HGA2     0.09
ATOM H1B  HGA2     0.09
GROUP
ATOM C2   CRL2    -0.18
ATOM H2A  HGA2     0.09
ATOM H2B  HGA2     0.09
GROUP
ATOM C20  CTL1    -0.09
ATOM H20  HAL1     0.09
GROUP
ATOM C21  CTL3    -0.27
ATOM H21A HAL3     0.09
ATOM H21B HAL3     0.09
ATOM H21C HAL3     0.09
GROUP
ATOM C22  CTL2    -0.18
ATOM H22A HAL2     0.09
ATOM H22B HAL2     0.09
GROUP
ATOM C23  CTL2    -0.18
ATOM H23A HAL2     0.09
ATOM H23B HAL2     0.09
GROUP
ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
ATOM H24A HAL2     0.09
ATOM H24B HAL2     0.09
GROUP
ATOM C25  CTL1    -0.09  !c25
ATOM H25  HAL1     0.09
GROUP
ATOM C26  CTL3    -0.27  !terminal methyl, c26
ATOM H26A HAL3     0.09
ATOM H26B HAL3     0.09
ATOM H26C HAL3     0.09
GROUP
ATOM C27  CTL3    -0.27  !terminal methyl, c27
ATOM H27A HAL3     0.09
ATOM H27B HAL3     0.09
ATOM H27C HAL3     0.09

BOND C3   O3   C3   H3   O3   C4'
BOND C4'  O2'  C4'  C5'  C5'  H5A'
BOND C5'  H5B' C5'  C6'
BOND C6'  H6A' C6'  H6B' C6'  C7'
BOND C7'  O3'
DOUBLE C7' O4'
BOND C3   C2   C2   H2A  C2   H2B
BOND C2   C1   C1   H1A  C1   H1B
BOND C3   C4   C4   H4A  C4   H4B
BOND C4   C5
BOND C5   C10
BOND C10  C1
BOND C10  C19  C19  H19A C19  H19B C19  H19C
DOUBLE C5   C6
BOND C6   H6
BOND C6   C7   C7   H7A  C7   H7B
BOND C7   C8   C8   H8
BOND C8   C9   C9   H9
BOND C9   C10
BOND C8   C14  C14  H14
BOND C14  C13
BOND C13  C12  C12  H12A C12  H12B
BOND C12  C11  C11  H11A C11  H11B
BOND C11  C9
BOND C13  C18  C18  H18A C18  H18B C18  H18C
BOND C14  C15  C15  H15A C15  H15B
BOND C15  C16  C16  H16A C16  H16B
BOND C16  C17  C17  H17
BOND C17  C13
BOND C17  C20  C20  H20
BOND C20  C21  C21  H21A C21  H21B C21  H21C
BOND C20  C22  C22  H22A C22  H22B
BOND C22  C23  C23  H23A C23  H23B
BOND C23  C24  C24  H24A C24  H24B
BOND C24  C25  C25  H25
BOND C25  C26  C26  H26A C26  H26B C26  H26C
BOND C25  C27  C27  H27A C27  H27B C27  H27C

!ICs based on CHARMM optimized structure

IC C6'    O3'    *C7'    O4'        1.5288  108.67 -179.80  126.24   1.2203
IC O3'    C7'    C6'     C5'        1.3189  108.67 -167.94  112.47   1.5443
IC C5'    C7'    *C6'    H6A'       1.5443  112.47 -121.71  107.41   1.1092
IC H6A'   C7'    *C6'    H6B'       1.1092  107.41 -116.85  107.91   1.1098
IC C7'    C6'    C5'     C4'        1.5288  112.47  179.46  112.33   1.5340
IC C3     O3     C4'     C5'        1.4362  114.22 -174.70  108.67   1.5288
IC C5'    O3     *C4'    O2'        1.5288  108.67 -179.80  126.24   1.2203
IC O3     C4'    C5'     C6'        1.3189  108.67 -167.94  112.47   1.5443
IC C6'    C4'    *C5'    H5A'       1.5443  112.47 -121.71  107.41   1.1092
IC H5A'   C4'    *C5'    H5B'       1.1092  107.41 -116.85  107.91   1.1098
IC C2     C3     O3      C4'        1.5380  109.70  -60.00  109.60   1.3340
IC C1     C2     C3      C4         1.5383  110.44   55.92  110.66   1.5367
IC C4     C2     *C3     O3         1.5367  110.66  120.28  109.14   1.4158
IC O3     C2     *C3     H3         1.4158  109.14  118.92  109.40   1.1155
IC C2     C3     C4      C5         1.5311  110.66  -55.96  111.70   1.5156
IC C5     C3     *C4     H4A        1.5156  111.70  121.99  109.16   1.1099
IC H4A    C3     *C4     H4B        1.1099  109.16  115.03  107.34   1.1142
IC C3     C4     C5      C10        1.5367  111.70   54.04  115.09   1.5304
IC C10    C4     *C5     C6         1.5304  115.09 -177.32  121.28   1.3432
IC C4     C5     C6      C7         1.5156  121.28 -178.39  123.88   1.5018
IC C7     C5     *C6     H6         1.5018  123.88  177.19  119.54   1.1001
IC C5     C6     C7      C8         1.3432  123.88   14.50  112.36   1.5506
IC C8     C6     *C7     H7A        1.5506  112.36  122.18  110.84   1.1114
IC H7A    C6     *C7     H7B        1.1114  110.84  118.17  109.17   1.1124
IC C6     C7     C8      C14        1.5018  112.36 -165.89  110.02   1.5202
IC C14    C7     *C8     C9         1.5202  110.02  121.07  110.84   1.5327
IC C9     C7     *C8     H8         1.5327  110.84  119.34  108.18   1.1123
IC C7     C8     C14     C13        1.5506  110.02  179.73  115.21   1.5247
IC C13    C8     *C14    C15        1.5247  115.21  126.69  117.86   1.5382
IC C13    C8     *C14    H14        1.5247  115.21 -116.05  105.83   1.1205
IC C8     C14    C15     C16        1.5202  117.86 -163.10  103.40   1.5360
IC C16    C14    *C15    H15A       1.5360  103.40  117.45  109.62   1.1113
IC H15A   C14    *C15    H15B       1.1113  109.62  121.32  111.94   1.1082
IC C14    C15    C16     C17        1.5382  103.40    7.85  106.79   1.5620
IC C17    C15    *C16    H16A       1.5620  106.79  118.96  109.25   1.1107
IC H16A   C15    *C16    H16B       1.1107  109.25  120.76  111.65   1.1090
IC C13    C16    *C17    C20        1.5401  104.94  132.02  112.36   1.5633
IC C13    C16    *C17    H17        1.5401  104.94 -111.76  106.42   1.1153
IC C17    C14    *C13    C12        1.5401  100.27  122.68  106.98   1.5408
IC C12    C14    *C13    C18        1.5408  106.98  122.91  110.83   1.5518
IC C14    C13    C18     H18A       1.5247  110.83   60.33  111.48   1.1077
IC H18A   C13    *C18    H18B       1.1077  111.48  119.80  110.01   1.1086
IC H18A   C13    *C18    H18C       1.1077  111.48 -121.00  111.71   1.1067
IC C14    C13    C12     C11        1.5247  106.98   56.78  111.10   1.5422
IC C11    C13    *C12    H12A       1.5422  111.10  121.37  111.21   1.1067
IC H12A   C13    *C12    H12B       1.1067  111.21  118.82  108.68   1.1119
IC C9     C12    *C11    H11A       1.5593  113.54  121.67  107.06   1.1093
IC H11A   C12    *C11    H11B       1.1093  107.06  115.98  108.75   1.1100
IC C10    C8     *C9     H9         1.5531  112.73 -114.54  104.68   1.1185
IC C9     C5     *C10    C19        1.5531  111.91 -120.04  108.03   1.5524
IC C19    C5     *C10    C1         1.5524  108.03 -119.87  109.26   1.5579
IC C5     C10    C19     H19A       1.5304  108.03 -172.88  110.67   1.1082
IC H19A   C10    *C19    H19B       1.1082  110.67  118.48  111.77   1.1080
IC H19A   C10    *C19    H19C       1.1082  110.67 -120.66  110.97   1.1095
IC C2     C10    *C1     H1A        1.5383  114.55  122.42  109.26   1.1104
IC C2     C10    *C1     H1B        1.5383  114.55 -120.71  108.29   1.1134
IC C1     C3     *C2     H2A        1.5383  110.44  121.16  109.41   1.1119
IC H2A    C3     *C2     H2B        1.1119  109.41  118.30  109.70   1.1112
IC C16    C17    C20     C22        1.5620  112.36   55.21  110.55   1.5476
IC C22    C17    *C20    C21        1.5476  110.55  125.88  113.32   1.5349
IC C21    C17    *C20    H20        1.5349  113.32  118.87  107.27   1.1157
IC C17    C20    C21     H21A       1.5633  113.32   64.90  110.93   1.1077
IC H21A   C20    *C21    H21B       1.1077  110.93 -121.00  110.41   1.1104
IC H21A   C20    *C21    H21C       1.1077  110.93  118.40  111.29   1.1085
IC C17    C20    C22     C23        1.5633  110.55 -174.59  115.12   1.5394
IC C23    C20    *C22    H22A       1.5394  115.12  120.23  109.35   1.1116
IC H22A   C20    *C22    H22B       1.1116  109.35  117.13  108.75   1.1121
IC C20    C22    C23     C24        1.5476  115.12  172.50  112.25   1.5377
IC C24    C22    *C23    H23A       1.5377  112.25  121.13  109.69   1.1108
IC H23A   C22    *C23    H23B       1.1108  109.69  118.14  108.99   1.1129
IC C22    C23    C24     C25        1.5394  112.25 -176.23  114.06   1.5418
IC C25    C23    *C24    H24A       1.5418  114.06  120.56  108.44   1.1132
IC H24A   C23    *C24    H24B       1.1132  108.44  117.11  109.39   1.1121
IC C23    C24    C25     C26        1.5377  114.06  174.26  111.24   1.5378
IC C26    C24    *C25    C27        1.5378  111.24  119.63  112.86   1.5381
IC C26    C24    *C25    H25        1.5378  111.24 -119.50  108.47   1.1151
IC C24    C25    C26     H26A       1.5418  111.24 -178.53  110.52   1.1105
IC H26A   C25    *C26    H26B       1.1105  110.52  120.00  110.36   1.1105
IC H26A   C25    *C26    H26C       1.1105  110.52 -120.09  110.33   1.1106
IC C24    C25    C27     H27A       1.5418  112.86 -178.28  110.40   1.1105
IC H27A   C25    *C27    H27B       1.1105  110.40  119.95  110.31   1.1105
IC H27A   C25    *C27    H27C       1.1105  110.40 -119.82  110.77   1.1097


RESI CHSP          0.00  ! Cholesteryl HemiSuccinate (protonated) Y01
! based on CHL1 / LAUP / LPPC
GROUP
ATOM C3   CRL1     0.17! LPPC
ATOM H3   HGA1     0.09! LPPC
ATOM O3   OSL     -0.49! LPPC
ATOM C4'  CL       0.90! LPPC
ATOM O2'  OBL     -0.63! LPPC
ATOM C5'  CTL2    -0.22! LPPC
ATOM H5A'  HAL2    0.09! LPPC
ATOM H5B'  HAL2    0.09! LPPC
GROUP
ATOM H31'  HOL     0.44! LAUP
ATOM O3'   OHL    -0.61! LAUP
ATOM O4'   OBL    -0.55! LAUP
ATOM C7'   CL      0.75! LAUP
ATOM C6'   CTL2   -0.21! LAUP
ATOM H6A'  HAL2    0.09! LAUP
ATOM H6B'  HAL2    0.09! LAUP
GROUP
ATOM C4   CRL2    -0.18
ATOM H4A  HGA2     0.09
ATOM H4B  HGA2     0.09
GROUP
ATOM C5   CEL1     0.00
ATOM C6   CEL1    -0.15
ATOM H6   HEL1     0.15
GROUP
ATOM C7   CRL2    -0.18
ATOM H7A  HGA2     0.09
ATOM H7B  HGA2     0.09
GROUP
ATOM C8   CRL1    -0.09
ATOM H8   HGA1     0.09
GROUP
ATOM C14  CRL1    -0.09
ATOM H14  HGA1     0.09
GROUP
ATOM C15  CRL2    -0.18
ATOM H15A HGA2     0.09
ATOM H15B HGA2     0.09
GROUP
ATOM C16  CRL2    -0.18
ATOM H16A HGA2     0.09
ATOM H16B HGA2     0.09
GROUP
ATOM C17  CRL1    -0.09
ATOM H17  HGA1     0.09
GROUP
ATOM C13  CRL1     0.00
GROUP
ATOM C18  CTL3    -0.27  !methyl at c13
ATOM H18A HAL3     0.09
ATOM H18B HAL3     0.09
ATOM H18C HAL3     0.09
GROUP
ATOM C12  CRL2    -0.18
ATOM H12A HGA2     0.09
ATOM H12B HGA2     0.09
GROUP
ATOM C11  CRL2    -0.18
ATOM H11A HGA2     0.09
ATOM H11B HGA2     0.09
GROUP
ATOM C9   CRL1    -0.09
ATOM H9   HGA1     0.09
GROUP
ATOM C10  CRL1     0.00
GROUP
ATOM C19  CTL3    -0.27  !methyl at c10
ATOM H19A HAL3     0.09
ATOM H19B HAL3     0.09
ATOM H19C HAL3     0.09
GROUP
ATOM C1   CRL2    -0.18
ATOM H1A  HGA2     0.09
ATOM H1B  HGA2     0.09
GROUP
ATOM C2   CRL2    -0.18
ATOM H2A  HGA2     0.09
ATOM H2B  HGA2     0.09
GROUP
ATOM C20  CTL1    -0.09
ATOM H20  HAL1     0.09
GROUP
ATOM C21  CTL3    -0.27
ATOM H21A HAL3     0.09
ATOM H21B HAL3     0.09
ATOM H21C HAL3     0.09
GROUP
ATOM C22  CTL2    -0.18
ATOM H22A HAL2     0.09
ATOM H22B HAL2     0.09
GROUP
ATOM C23  CTL2    -0.18
ATOM H23A HAL2     0.09
ATOM H23B HAL2     0.09
GROUP
ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
ATOM H24A HAL2     0.09
ATOM H24B HAL2     0.09
GROUP
ATOM C25  CTL1    -0.09  !c25
ATOM H25  HAL1     0.09
GROUP
ATOM C26  CTL3    -0.27  !terminal methyl, c26
ATOM H26A HAL3     0.09
ATOM H26B HAL3     0.09
ATOM H26C HAL3     0.09
GROUP
ATOM C27  CTL3    -0.27  !terminal methyl, c27
ATOM H27A HAL3     0.09
ATOM H27B HAL3     0.09
ATOM H27C HAL3     0.09

BOND C3   O3   C3   H3   O3   C4'
BOND C4'  O2'  C4'  C5'  C5'  H5A'
BOND C5'  H5B' C5'  C6'
BOND C6'  H6A' C6'  H6B' C6'  C7'
BOND C7'  O3' O3' H31'
DOUBLE C7' O4'

BOND C3   C2   C2   H2A  C2   H2B
BOND C2   C1   C1   H1A  C1   H1B
BOND C3   C4   C4   H4A  C4   H4B
BOND C4   C5
BOND C5   C10
BOND C10  C1
BOND C10  C19  C19  H19A C19  H19B C19  H19C
DOUBLE C5   C6
BOND C6   H6
BOND C6   C7   C7   H7A  C7   H7B
BOND C7   C8   C8   H8
BOND C8   C9   C9   H9
BOND C9   C10
BOND C8   C14  C14  H14
BOND C14  C13
BOND C13  C12  C12  H12A C12  H12B
BOND C12  C11  C11  H11A C11  H11B
BOND C11  C9
BOND C13  C18  C18  H18A C18  H18B C18  H18C
BOND C14  C15  C15  H15A C15  H15B
BOND C15  C16  C16  H16A C16  H16B
BOND C16  C17  C17  H17
BOND C17  C13
BOND C17  C20  C20  H20
BOND C20  C21  C21  H21A C21  H21B C21  H21C
BOND C20  C22  C22  H22A C22  H22B
BOND C22  C23  C23  H23A C23  H23B
BOND C23  C24  C24  H24A C24  H24B
BOND C24  C25  C25  H25
BOND C25  C26  C26  H26A C26  H26B C26  H26C
BOND C25  C27  C27  H27A C27  H27B C27  H27C

!ICs based on CHARMM optimized structure

IC H31'   O3'    C7'    C6'         0.9561  107.32  175.23  112.43   1.5243
IC C6'    O3'    *C7'    O4'        1.5288  108.67 -179.80  126.24   1.2203
IC O3'    C7'    C6'     C5'        1.3189  108.67 -167.94  112.47   1.5443
IC C5'    C7'    *C6'    H6A'       1.5443  112.47 -121.71  107.41   1.1092
IC H6A'   C7'    *C6'    H6B'       1.1092  107.41 -116.85  107.91   1.1098
IC C7'    C6'    C5'     C4'        1.5288  112.47  179.46  112.33   1.5340
IC C3     O3     C4'     C5'        1.4362  114.22 -174.70  108.67   1.5288
IC C5'    O3     *C4'    O2'        1.5288  108.67 -179.80  126.24   1.2203
IC O3     C4'    C5'     C6'        1.3189  108.67 -167.94  112.47   1.5443
IC C6'    C4'    *C5'    H5A'       1.5443  112.47 -121.71  107.41   1.1092
IC H5A'   C4'    *C5'    H5B'       1.1092  107.41 -116.85  107.91   1.1098
IC C2     C3     O3      C4'        1.5380  109.70  -60.00  109.60   1.3340
IC C1     C2     C3      C4         1.5383  110.44   55.92  110.66   1.5367
IC C4     C2     *C3     O3         1.5367  110.66  120.28  109.14   1.4158
IC O3     C2     *C3     H3         1.4158  109.14  118.92  109.40   1.1155
IC C2     C3     C4      C5         1.5311  110.66  -55.96  111.70   1.5156
IC C5     C3     *C4     H4A        1.5156  111.70  121.99  109.16   1.1099
IC H4A    C3     *C4     H4B        1.1099  109.16  115.03  107.34   1.1142
IC C3     C4     C5      C10        1.5367  111.70   54.04  115.09   1.5304
IC C10    C4     *C5     C6         1.5304  115.09 -177.32  121.28   1.3432
IC C4     C5     C6      C7         1.5156  121.28 -178.39  123.88   1.5018
IC C7     C5     *C6     H6         1.5018  123.88  177.19  119.54   1.1001
IC C5     C6     C7      C8         1.3432  123.88   14.50  112.36   1.5506
IC C8     C6     *C7     H7A        1.5506  112.36  122.18  110.84   1.1114
IC H7A    C6     *C7     H7B        1.1114  110.84  118.17  109.17   1.1124
IC C6     C7     C8      C14        1.5018  112.36 -165.89  110.02   1.5202
IC C14    C7     *C8     C9         1.5202  110.02  121.07  110.84   1.5327
IC C9     C7     *C8     H8         1.5327  110.84  119.34  108.18   1.1123
IC C7     C8     C14     C13        1.5506  110.02  179.73  115.21   1.5247
IC C13    C8     *C14    C15        1.5247  115.21  126.69  117.86   1.5382
IC C13    C8     *C14    H14        1.5247  115.21 -116.05  105.83   1.1205
IC C8     C14    C15     C16        1.5202  117.86 -163.10  103.40   1.5360
IC C16    C14    *C15    H15A       1.5360  103.40  117.45  109.62   1.1113
IC H15A   C14    *C15    H15B       1.1113  109.62  121.32  111.94   1.1082
IC C14    C15    C16     C17        1.5382  103.40    7.85  106.79   1.5620
IC C17    C15    *C16    H16A       1.5620  106.79  118.96  109.25   1.1107
IC H16A   C15    *C16    H16B       1.1107  109.25  120.76  111.65   1.1090
IC C13    C16    *C17    C20        1.5401  104.94  132.02  112.36   1.5633
IC C13    C16    *C17    H17        1.5401  104.94 -111.76  106.42   1.1153
IC C17    C14    *C13    C12        1.5401  100.27  122.68  106.98   1.5408
IC C12    C14    *C13    C18        1.5408  106.98  122.91  110.83   1.5518
IC C14    C13    C18     H18A       1.5247  110.83   60.33  111.48   1.1077
IC H18A   C13    *C18    H18B       1.1077  111.48  119.80  110.01   1.1086
IC H18A   C13    *C18    H18C       1.1077  111.48 -121.00  111.71   1.1067
IC C14    C13    C12     C11        1.5247  106.98   56.78  111.10   1.5422
IC C11    C13    *C12    H12A       1.5422  111.10  121.37  111.21   1.1067
IC H12A   C13    *C12    H12B       1.1067  111.21  118.82  108.68   1.1119
IC C9     C12    *C11    H11A       1.5593  113.54  121.67  107.06   1.1093
IC H11A   C12    *C11    H11B       1.1093  107.06  115.98  108.75   1.1100
IC C10    C8     *C9     H9         1.5531  112.73 -114.54  104.68   1.1185
IC C9     C5     *C10    C19        1.5531  111.91 -120.04  108.03   1.5524
IC C19    C5     *C10    C1         1.5524  108.03 -119.87  109.26   1.5579
IC C5     C10    C19     H19A       1.5304  108.03 -172.88  110.67   1.1082
IC H19A   C10    *C19    H19B       1.1082  110.67  118.48  111.77   1.1080
IC H19A   C10    *C19    H19C       1.1082  110.67 -120.66  110.97   1.1095
IC C2     C10    *C1     H1A        1.5383  114.55  122.42  109.26   1.1104
IC C2     C10    *C1     H1B        1.5383  114.55 -120.71  108.29   1.1134
IC C1     C3     *C2     H2A        1.5383  110.44  121.16  109.41   1.1119
IC H2A    C3     *C2     H2B        1.1119  109.41  118.30  109.70   1.1112
IC C16    C17    C20     C22        1.5620  112.36   55.21  110.55   1.5476
IC C22    C17    *C20    C21        1.5476  110.55  125.88  113.32   1.5349
IC C21    C17    *C20    H20        1.5349  113.32  118.87  107.27   1.1157
IC C17    C20    C21     H21A       1.5633  113.32   64.90  110.93   1.1077
IC H21A   C20    *C21    H21B       1.1077  110.93 -121.00  110.41   1.1104
IC H21A   C20    *C21    H21C       1.1077  110.93  118.40  111.29   1.1085
IC C17    C20    C22     C23        1.5633  110.55 -174.59  115.12   1.5394
IC C23    C20    *C22    H22A       1.5394  115.12  120.23  109.35   1.1116
IC H22A   C20    *C22    H22B       1.1116  109.35  117.13  108.75   1.1121
IC C20    C22    C23     C24        1.5476  115.12  172.50  112.25   1.5377
IC C24    C22    *C23    H23A       1.5377  112.25  121.13  109.69   1.1108
IC H23A   C22    *C23    H23B       1.1108  109.69  118.14  108.99   1.1129
IC C22    C23    C24     C25        1.5394  112.25 -176.23  114.06   1.5418
IC C25    C23    *C24    H24A       1.5418  114.06  120.56  108.44   1.1132
IC H24A   C23    *C24    H24B       1.1132  108.44  117.11  109.39   1.1121
IC C23    C24    C25     C26        1.5377  114.06  174.26  111.24   1.5378
IC C26    C24    *C25    C27        1.5378  111.24  119.63  112.86   1.5381
IC C26    C24    *C25    H25        1.5378  111.24 -119.50  108.47   1.1151
IC C24    C25    C26     H26A       1.5418  111.24 -178.53  110.52   1.1105
IC H26A   C25    *C26    H26B       1.1105  110.52  120.00  110.36   1.1105
IC H26A   C25    *C26    H26C       1.1105  110.52 -120.09  110.33   1.1106
IC C24    C25    C27     H27A       1.5418  112.86 -178.28  110.40   1.1105
IC H27A   C25    *C27    H27B       1.1105  110.40  119.95  110.31   1.1105
IC H27A   C25    *C27    H27C       1.1105  110.40 -119.82  110.77   1.1097

RESI LANO          0.00  ! Lanosterol
GROUP
ATOM C3   CRL1     0.14
ATOM H3   HGA1     0.09
ATOM O3   OHL     -0.66
ATOM H3'  HOL      0.43
GROUP
ATOM C4   CRL1     0.00
GROUP
ATOM C29  CTL3    -0.27  !methyl at c4
ATOM H29A HAL3     0.09
ATOM H29B HAL3     0.09
ATOM H29C HAL3     0.09
GROUP
ATOM C30  CTL3    -0.27  !methyl at c4
ATOM H30A HAL3     0.09
ATOM H30B HAL3     0.09
ATOM H30C HAL3     0.09
GROUP
ATOM C5   CRL1    -0.09
ATOM H5   HGA1     0.09
GROUP
ATOM C6   CRL2    -0.18
ATOM H6A  HGA2     0.09
ATOM H6B  HGA2     0.09
GROUP
ATOM C7   CRL2    -0.18
ATOM H7A  HGA2     0.09
ATOM H7B  HGA2     0.09
GROUP
ATOM C8   CEL1     0.00
ATOM C9   CEL1     0.00
GROUP
ATOM C14  CRL1     0.00
GROUP
ATOM C28  CTL3    -0.27  !methyl at c14
ATOM H28A HAL3     0.09
ATOM H28B HAL3     0.09
ATOM H28C HAL3     0.09
GROUP
ATOM C15  CRL2    -0.18
ATOM H15A HGA2     0.09
ATOM H15B HGA2     0.09
GROUP
ATOM C16  CRL2    -0.18
ATOM H16A HGA2     0.09
ATOM H16B HGA2     0.09
GROUP
ATOM C17  CRL1    -0.09
ATOM H17  HGA1     0.09
GROUP
ATOM C13  CRL1     0.00
GROUP
ATOM C18  CTL3    -0.27  !methyl at c13
ATOM H18A HAL3     0.09
ATOM H18B HAL3     0.09
ATOM H18C HAL3     0.09
GROUP
ATOM C12  CRL2    -0.18
ATOM H12A HGA2     0.09
ATOM H12B HGA2     0.09
GROUP
ATOM C11  CRL2    -0.18
ATOM H11A HGA2     0.09
ATOM H11B HGA2     0.09
GROUP
ATOM C10  CRL1     0.00
GROUP
ATOM C19  CTL3    -0.27  !methyl at c10
ATOM H19A HAL3     0.09
ATOM H19B HAL3     0.09
ATOM H19C HAL3     0.09
GROUP
ATOM C1   CRL2    -0.18
ATOM H1A  HGA2     0.09
ATOM H1B  HGA2     0.09
GROUP
ATOM C2   CRL2    -0.18
ATOM H2A  HGA2     0.09
ATOM H2B  HGA2     0.09
GROUP
ATOM C20  CTL1    -0.09
ATOM H20  HAL1     0.09
GROUP
ATOM C21  CTL3    -0.27
ATOM H21A HAL3     0.09
ATOM H21B HAL3     0.09
ATOM H21C HAL3     0.09
GROUP
ATOM C22  CTL2    -0.18
ATOM H22A HAL2     0.09
ATOM H22B HAL2     0.09
GROUP
ATOM C23  CTL2    -0.18
ATOM H23A HAL2     0.09
ATOM H23B HAL2     0.09
GROUP
ATOM C24  CEL1    -0.15  !
ATOM H24  HEL1     0.15
ATOM C25  CEL1     0.00  !
GROUP
ATOM C26  CTL3    -0.27  !terminal methyl, c26
ATOM H26A HAL3     0.09
ATOM H26B HAL3     0.09
ATOM H26C HAL3     0.09
GROUP
ATOM C27  CTL3    -0.27  !terminal methyl, c27
ATOM H27A HAL3     0.09
ATOM H27B HAL3     0.09
ATOM H27C HAL3     0.09

BOND C3   O3   C3   H3   O3   H3'
BOND C3   C2   C2   H2A  C2   H2B
BOND C2   C1   C1   H1A  C1   H1B
BOND C3   C4   C4   C29  C4   C30
BOND C29  H29A C29  H29B C29  H29C
BOND C30  H30A C30  H30B C30  H30C

BOND C4   C5   C5   H5
BOND C5   C10
BOND C10  C1
BOND C10  C19  C19  H19A C19  H19B C19  H19C
DOUBLE C5   C6
BOND C6   H6A   C6  H6B
BOND C6   C7   C7   H7A  C7   H7B
BOND C7   C8
BOND C8   C9
BOND C9   C10
BOND C8   C14  C14  C28
BOND C28  H28A C28  H28B C28  H28C
BOND C14  C13
BOND C13  C12  C12  H12A C12  H12B
BOND C12  C11  C11  H11A C11  H11B
BOND C11  C9
BOND C13  C18  C18  H18A C18  H18B C18  H18C
BOND C14  C15  C15  H15A C15  H15B
BOND C15  C16  C16  H16A C16  H16B
BOND C16  C17  C17  H17
BOND C17  C13
BOND C17  C20  C20  H20
BOND C20  C21  C21  H21A C21  H21B C21  H21C
BOND C20  C22  C22  H22A C22  H22B
BOND C22  C23  C23  H23A C23  H23B
BOND C23  C24  C24  H24
BOND C24  C25
BOND C25  C26  C26  H26A C26  H26B C26  H26C
BOND C25  C27  C27  H27A C27  H27B C27  H27C

!ICs based on CHARMM optimized structure
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC C1       C2       C3       C4         1.5379  111.57   54.94  113.88   1.5375
IC C4       C2       *C3      O3         1.5375  113.88  124.95  108.35   1.4221
IC O3       C2       *C3      H3         1.4221  108.35  115.85  107.07   1.1163
IC C2       C3       O3       H3'        1.5364  108.35  -78.03  104.42   0.9596
IC C2       C3       C4       C5         1.5364  113.88  -48.68  110.10   1.5534
IC C5       C3       *C4      C29        1.5534  110.10  126.59  111.49   1.5499
IC C3       C4       C29      H29A       1.5375  111.49   72.78  109.77   1.1105
IC H29A     C4       *C29     H29B       1.1105  109.77  118.19  110.64   1.1087
IC H29A     C4       *C29     H29C       1.1105  109.77 -119.77  112.38   1.1039
IC C29      C3       *C4      C30        1.5499  111.49  117.06  105.83   1.5533
IC C3       C4       C30      H30A       1.5375  105.83   65.64  111.02   1.1092
IC H30A     C4       *C30     H30B       1.1092  111.02  121.58  111.29   1.1074
IC H30A     C4       *C30     H30C       1.1092  111.02 -119.55  110.02   1.1105
IC C3       C4       C5       C10        1.5375  110.10   47.71  117.55   1.5578
IC C10      C4       *C5      C6         1.5578  117.55  135.37  115.98   1.5495
IC C10      C4       *C5      H5         1.5578  117.55 -112.46  101.79   1.1235
IC C4       C5       C6       C7         1.5534  115.98  159.48  110.48   1.5425
IC C7       C5       *C6      H6A        1.5425  110.48  121.56  109.92   1.1094
IC H6A      C5       *C6      H6B        1.1094  109.92  118.61  112.09   1.1081
IC C5       C6       C7       C8         1.5495  110.48   40.00  113.33   1.5129
IC C8       C6       *C7      H7A        1.5129  113.33  123.72  107.31   1.1117
IC H7A      C6       *C7      H7B        1.1117  107.31  115.30  108.11   1.1120
IC C6       C7       C8       C14        1.5425  113.33  168.47  113.96   1.5320
IC C14      C7       *C8      C9         1.5320  113.96 -176.29  123.74   1.3578
IC C7       C8       C14      C13        1.5129  113.96 -151.16  111.70   1.5558
IC C13      C8       *C14     C15        1.5558  111.70  121.57  121.82   1.5430
IC C13      C8       *C14     C28        1.5558  111.70 -120.53  102.26   1.5639
IC C8       C14      C28      H28A       1.5320  102.26  176.95  111.99   1.1058
IC H18A     C14      *C28     H28B       4.3458   17.73  131.76  110.21   1.1106
IC H18A     C14      *C28     H28C       4.3458   17.73 -108.28  112.43   1.1087
IC C8       C14      C15      C16        1.5320  121.82 -162.77  104.00   1.5424
IC C16      C14      *C15     H15A       1.5424  104.00  117.70  110.32   1.1104
IC H15A     C14      *C15     H15B       1.1104  110.32  120.99  112.08   1.1078
IC C14      C15      C16      C17        1.5430  104.00   15.22  107.48   1.5685
IC C17      C15      *C16     H16A       1.5685  107.48  120.39  108.90   1.1101
IC H16A     C15      *C16     H16B       1.1101  108.90  119.90  111.12   1.1094
IC C13      C16      *C17     C20        1.5488  103.63  131.30  112.17   1.5433
IC C13      C16      *C17     H17        1.5488  103.63 -113.06  107.76   1.1134
IC C17      C14      *C13     C12        1.5488  102.40  127.71  108.69   1.5431
IC C12      C14      *C13     C18        1.5431  108.69  119.81  110.37   1.5636
IC C14      C13      C18      H18A       1.5558  110.37   67.11  112.25   1.1066
IC H18A     C13      *C18     H18B       1.1066  112.25  119.91  109.88   1.1084
IC H18A     C13      *C18     H18C       1.1066  112.25 -121.16  112.10   1.1061
IC C14      C13      C12      C11        1.5558  108.69   57.87  111.32   1.5581
IC C11      C13      *C12     H12A       1.5581  111.32  120.29  111.50   1.1058
IC H12A     C13      *C12     H12B       1.1058  111.50  117.75  109.86   1.1085
IC C9       C12      *C11     H11A       1.5259  116.57  121.72  106.51   1.1119
IC H11A     C12      *C11     H11B       1.1119  106.51  113.60  106.03   1.1118
IC C9       C5       *C10     C19        1.5533  109.14 -114.53  112.75   1.5545
IC C19      C5       *C10     C1         1.5545  112.75 -121.59  108.73   1.5515
IC C5       C10      C19      H19A       1.5578  112.75  177.89  110.86   1.1098
IC H19A     C10      *C19     H19B       1.1098  110.86  117.91  112.01   1.1010
IC H19A     C10      *C19     H19C       1.1098  110.86 -120.32  111.90   1.1086
IC C2       C10      *C1      H1A        1.5379  112.65  120.84  110.22   1.1115
IC C2       C10      *C1      H1B        1.5379  112.65 -120.41  109.05   1.1131
IC C1       C3       *C2      H2A        1.5379  111.57  120.49  108.71   1.1130
IC H2A      C3       *C2      H2B        1.1130  108.71  117.09  109.90   1.1096
IC C16      C17      C20      C22        1.5685  112.17   56.23  112.11   1.5563
IC C22      C17      *C20     C21        1.5563  112.11  122.82  110.68   1.5441
IC C21      C17      *C20     H20        1.5441  110.68  119.37  109.01   1.1139
IC C17      C20      C21      H21A       1.5433  110.68   70.20  110.84   1.1067
IC H21A     C20      *C21     H21B       1.1067  110.84 -121.32  110.48   1.1100
IC H21A     C20      *C21     H21C       1.1067  110.84  118.50  111.04   1.1082
IC C17      C20      C22      C23        1.5433  112.11 -164.95  113.97   1.5453
IC C23      C20      *C22     H22A       1.5453  113.97  120.13  109.69   1.1114
IC H22A     C20      *C22     H22B       1.1114  109.69  117.10  108.55   1.1121
IC C20      C22      C23      C24        1.5563  113.97  174.98  111.64   1.5118
IC C24      C22      *C23     H23A       1.5118  111.64  124.29  109.27   1.1092
IC H23A     C22      *C23     H23B       1.1092  109.27  115.37  108.03   1.1128
IC C22      C23      C24      C25        1.5453  111.64  114.63  128.18   1.3474
IC C25      C23      *C24     H24        1.3474  128.18 -178.90  114.13   1.0997
IC C23      C24      C25      C26        1.5118  128.18  179.89  122.29   1.5066
IC C26      C24      *C25     C27        1.5066  122.29  179.78  126.47   1.5078
IC C24      C25      C26      H26A       1.3474  122.29 -120.36  110.66   1.1110
IC H26A     C25      *C26     H26B       1.1110  110.66  120.41  112.86   1.1122
IC H26A     C25      *C26     H26C       1.1110  110.66 -119.16  110.66   1.1110
IC C24      C25      C27      H27A       1.3474  126.47  119.17  110.52   1.1108
IC H27A     C25      *C27     H27B       1.1108  110.52  118.75  110.50   1.1108
IC H27A     C25      *C27     H27C       1.1108  110.52 -120.76  113.53   1.1099

RESI CAMP            0.000  !  Campesterol
GROU
ATOM C3    CRL1      0.140  ! 
ATOM H3    HGA1      0.090  !
ATOM O3    OHL      -0.660  !
ATOM H3'   HOL       0.430  !
GROUP                        !
ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09    !                      \ /         \ /
ATOM H4B   HGA2      0.09    !                       C26         C27
GROUP                        !                      / \         / \
ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15    !                          \  |  /
ATOM H6    HEL1      0.15    !                           \ | /
GROUP                        !                            \|/
ATOM C7    CRL2     -0.18    !                             C25
ATOM H7A   HGA2      0.09    !                             |
ATOM H7B   HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C8    CRL1     -0.09    !                             |           
ATOM H8    HGA1      0.09    !                             |       H28B
GROUP                        !                             |       |
ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
ATOM H14   HGA1      0.09    !                             |       |
GROUP                        !                             |       H28A
ATOM C15   CRL2     -0.18    !                             |
ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
ATOM H15B  HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C16   CRL2     -0.18    !                             |
ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
ATOM H16B  HGA2      0.09    !                             |
GROUP                        !                     H21A    |
ATOM C17   CRL1     -0.09    !                     |       |
ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
GROUP                        !                     |       |
ATOM C13   CRL1      0.00    !                     H21C    |
GROUP                        !                             |
ATOM C18   CTL3     -0.27    !                       H18C  |
ATOM H18A  HAL3      0.09    !                       |     |       H16B
ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
GROUP                        !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18    !                          \  | H17   |
ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09    !                    \       \|       |/
GROUP                        !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18    !                    /         \     /
ATOM H11A  HGA2      0.09    !             H11B  /           \   /
ATOM H11B  HGA2      0.09    !                \ /             \ /
GROUP                        !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09    !                  \             /
ATOM H9    HGA1      0.09    !           H19C    \       H8  /
GROUP                        !            |       \       \ /
ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
GROUP                        !              \     / \       \
ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09    !         |      \ /             \  /
ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09    !        /         \             / \
GROUP                        ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
ATOM H1A   HGA2      0.09    !     C2              C5------C6
ATOM H1B   HGA2      0.09    !    / \             /         \
GROUP                        ! H2B   \           /           H6
ATOM C2    CRL2     -0.18    !        \         /
ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09    !         |       |
GROUP                        !         |       H4B
ATOM C20   CTL1     -0.09    !         |
ATOM H20   HAL1      0.09    !    BGLC-2O1
GROUP                        !
ATOM C21   CTL3     -0.27    !
ATOM H21A  HAL3      0.09    !
ATOM H21B  HAL3      0.09    !
ATOM H21C  HAL3      0.09    !
GROUP                        !
ATOM C22   CTL2     -0.18    !
ATOM H22A  HAL2      0.09    !
ATOM H22B  HAL2      0.09    !
GROUP                        !
ATOM C23   CTL2     -0.18    !
ATOM H23A  HAL2      0.09    !
ATOM H23B  HAL2      0.09    !
GROUP                        !
ATOM C24   CTL1     -0.09    !
ATOM H24   HAL1      0.09    !
GROUP                        !
ATOM C25   CTL1     -0.09    !
ATOM H25   HAL1      0.09    !
GROUP                        !
ATOM C26   CTL3     -0.27    !
ATOM H26A  HAL3      0.09    !
ATOM H26B  HAL3      0.09    !
ATOM H26C  HAL3      0.09    !
GROUP                        !
ATOM C27   CTL3     -0.27    !
ATOM H27A  HAL3      0.09    !
ATOM H27B  HAL3      0.09    !
ATOM H27C  HAL3      0.09    !
GROUP                        !
ATOM C28   CTL3     -0.27    !
ATOM H28A  HAL3      0.09    !
ATOM H28B  HAL3      0.09    !
ATOM H28C  HAL3      0.09    !

BOND C3 O3 C3 H3 O3 H3'
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 H28C

!IC table by CHARMM ic generate
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
IC C4       C2       *C3      O3         1.5453  109.65  120.63  107.90   1.4244
IC O3       C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
IC C2       C3       O3       H3'        1.5311  109.14  -58.51  105.39   0.9593
IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095

RESI GSTIG           0.000  !  Stigmasteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  !
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140  !
ATOM 2H4   HCA1      0.090  !
ATOM 2O4   OC311    -0.650  !
ATOM 2HO4  HCP1      0.420  !
GROU
ATOM 2C6   CC321     0.050  !
ATOM 2H61  HCA2      0.090  !
ATOM 2H62  HCA2      0.090  !
ATOM 2O6   OC311    -0.650  !
ATOM 2HO6  HCP1      0.420  !
!
GROUP                       !
ATOM C4    CRL2     -0.18   !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09   !                      \ /         \ /
ATOM H4B   HGA2      0.09   !                       C26         C27
GROUP                       !                      / \         / \
ATOM C5    CEL1      0.00   !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15   !                          \  |  /
ATOM H6    HEL1      0.15   !                           \ | /
GROUP                       !                            \|/
ATOM C7    CRL2     -0.18   !                             C25
ATOM H7A   HGA2      0.09   !                             |
ATOM H7B   HGA2      0.09   !                             |
GROUP                       !                             |
ATOM C8    CRL1     -0.09   !                             |           
ATOM H8    HGA1      0.09   !                             |       H28B     H29A
GROUP                       !                             |       |        |
ATOM C14   CRL1     -0.09   !                        H24--C24-----C28-----C29--H29B
ATOM H14   HGA1      0.09   !                             |       |        |
GROUP                       !                             |       H28A     H29C
ATOM C15   CRL2     -0.18   !                             |
ATOM H15A  HGA2      0.09   !                             C23--H23
ATOM H15B  HGA2      0.09   !                             ||
GROUP                       !                             || (trans)
ATOM C16   CRL2     -0.18   !                             ||
ATOM H16A  HGA2      0.09   !                        H22--C22
ATOM H16B  HGA2      0.09   !                             |
GROUP                       !                     H21A    |
ATOM C17   CRL1     -0.09   !                     |       |
ATOM H17   HGA1      0.09   !               H21B--C21-----C20--H20
GROUP                       !                     |       |
ATOM C13   CRL1      0.00   !                     H21C    |
GROUP                       !                             |
ATOM C18   CTL3     -0.27   !                       H18C  |
ATOM H18A  HAL3      0.09   !                       |     |       H16B
ATOM H18B  HAL3      0.09   !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09   !                      / \    C17-----C16--H16A
GROUP                       !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18   !                          \  | H17   |
ATOM H12A  HGA2      0.09   !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09   !                    \       \|       |/
GROUP                       !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18   !                    /         \     /
ATOM H11A  HGA2      0.09   !             H11B  /           \   /
ATOM H11B  HGA2      0.09   !                \ /             \ /
GROUP                       !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09   !                  \             /
ATOM H9    HGA1      0.09   !           H19C    \       H8  /
GROUP                       !            |       \       \ /
ATOM C10   CRL1      0.00   !      H19A-C19-H19B  C9------C8
GROUP                       !              \     / \       \
ATOM C19   CTL3     -0.27   !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09   !         |      \ /             \  /
ATOM H19B  HAL3      0.09   !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09   !        /         \             / \
GROUP                       ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18   !    \ /             \  ------ /
ATOM H1A   HGA2      0.09   !     C2              C5------C6
ATOM H1B   HGA2      0.09   !    / \             /         \
GROUP                       ! H2B   \           /           H6
ATOM C2    CRL2     -0.18   !        \         /
ATOM H2A   HGA2      0.09   !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09   !         |       |
GROUP                       !         |       H4B
ATOM C20   CTL1     -0.09   !         |
ATOM H20   HAL1      0.09   !   BGLC--2O1
GROUP                       !
ATOM C21   CTL3     -0.27   !
ATOM H21A  HAL3      0.09   !
ATOM H21B  HAL3      0.09   !
ATOM H21C  HAL3      0.09   !
GROUP                       !
ATOM C22   CEL1     -0.15   !
ATOM C23   CEL1     -0.15   !
ATOM H22   HEL1      0.15   !
ATOM H23   HEL1      0.15   !
GROUP                       !
ATOM C24   CTL1     -0.09   !
ATOM H24   HAL1      0.09   !
GROUP                       !
ATOM C25   CTL1     -0.09   !
ATOM H25   HAL1      0.09   !
GROUP                       !
ATOM C26   CTL3     -0.27   !
ATOM H26A  HAL3      0.09   !
ATOM H26B  HAL3      0.09   !
ATOM H26C  HAL3      0.09   !
GROUP                       !
ATOM C27   CTL3     -0.27   !
ATOM H27A  HAL3      0.09   !
ATOM H27B  HAL3      0.09   !
ATOM H27C  HAL3      0.09   !
GROUP                       !
ATOM C28   CTL2     -0.18   !
ATOM H28A  HAL2      0.09   !
ATOM H28B  HAL2      0.09   !
GROUP                       !
ATOM C29   CTL3     -0.27   !
ATOM H29A  HAL3      0.09   !
ATOM H29B  HAL3      0.09   !
ATOM H29C  HAL3      0.09   !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6       
!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22
DOUBLE C22 C23
BOND C23 H23
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!  I        J        K         L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1      2H1        1.4082  106.55  119.82  109.38   1.1124
IC 2O1      2O5      *2C1      2C2        1.4082  111.67  116.36  107.22   1.5152
IC 2O2      2C3      *2C2      2H2        1.4316  111.13 -118.01  108.36   1.1176
IC 2O2      2C1      *2C2      2C3        1.4316  112.03 -123.93  109.74   1.5153
IC 2O3      2C4      *2C3      2H3        1.4263  111.23  117.89  108.32   1.1182
IC 2O3      2C2      *2C3      2C4        1.4263  111.54  123.92  110.00   1.5134
IC 2O4      2C5      *2C4      2H4        1.4206  110.56 -118.31  108.24   1.1173
IC 2O4      2C3      *2C4      2C5        1.4206  110.99 -122.82  110.21   1.5217
IC 2C6      2O5      *2C5      2H5        1.5138  108.18  117.54  109.57   1.1172
IC 2C6      2C4      *2C5      2O5        1.5138  113.09  120.32  108.94   1.4400
IC 2O6      2H62     *2C6      2H61       1.4280  109.26 -117.67  107.74   1.1143
IC 2O6      2C5      *2C6      2H62       1.4280  111.28 -121.27  110.07   1.1133
IC 2O5      2C1      2C2       2C3        1.4340  107.22   60.85  109.74   1.5153
IC 2C1      2C2      2C3       2C4        1.5152  109.74  -55.80  110.00   1.5134
IC 2C2      2C3      2C4       2C5        1.5153  110.00   53.07  110.21   1.5217
IC 2C3      2C4      2C5       2O5        1.5134  110.21  -55.99  108.94   1.4400
IC 2C4      2C5      2O5       2C1        1.5217  108.94   64.09  111.80   1.4340
IC 2C5      2O5      2C1       2C2        1.4400  111.80  -66.20  107.22   1.5152
IC 2C4      2C5      2C6       2O6        1.5217  113.09 -178.92  111.28   1.4280
IC 2C1      2C2      2O2       2HO2       1.5152  112.03   60.11  108.29   0.9659
IC 2C2      2C3      2O3       2HO3       1.5153  111.54  -46.33  106.80   0.9670
IC 2C3      2C4      2O4       2HO4       1.5134  110.99   47.37  106.95   0.9668
IC 2C5      2C6      2O6       2HO6       1.5138  111.28  -61.50  108.65   0.9633
IC 2O5      2C1      2O1       C1         1.4340  111.67  -54.33  137.34   3.7661
IC 2C1      2O1      C1        C2         1.4082  137.34  156.70   21.08   1.5371
IC C1       C2       C3        C4         1.5371  111.22   56.43  109.37   1.5455
IC C4       C2       *C3       2O1        1.5455  109.37  120.69  108.04   1.4253
IC 2O1      C2       *C3       H3         1.4253  108.04  119.55  108.37   1.1147
IC C2       C3       C4        C5         1.5350  109.37  -55.81  112.53   1.5176
IC C5       C3       *C4       H4A        1.5176  112.53 -123.22  108.97   1.1099
IC H4A      C3       *C4       H4B        1.1099  108.97 -115.13  107.75   1.1108
IC C3       C4       C5        C10        1.5455  112.53   53.12  115.40   1.5438
IC C10      C4       *C5       C6         1.5438  115.40 -176.28  121.26   1.3429
IC C4       C5       C6        C7         1.5176  121.26 -178.31  123.98   1.5025
IC C7       C5       *C6       H6         1.5025  123.98  176.40  119.63   1.1000
IC C5       C6       C7        C8         1.3429  123.98   12.38  112.89   1.5527
IC C8       C6       *C7       H7A        1.5527  112.89  121.53  110.45   1.1115
IC H7A      C6       *C7       H7B        1.1115  110.45  117.84  109.10   1.1115
IC C6       C7       C8        C14        1.5025  112.89 -164.85  110.03   1.5227
IC C14      C7       *C8       C9         1.5227  110.03  121.39  110.94   1.5337
IC C9       C7       *C8       H8         1.5337  110.94  119.38  107.63   1.1118
IC C7       C8       C14       C13        1.5527  110.03  179.54  115.32   1.5275
IC C13      C8       *C14      C15        1.5275  115.32  126.70  117.67   1.5386
IC C13      C8       *C14      H14        1.5275  115.32 -116.33  105.81   1.1209
IC C8       C14      C15       C16        1.5227  117.67 -163.04  103.62   1.5358
IC C16      C14      *C15      H15A       1.5358  103.62 -121.30  112.12   1.1083
IC H15A     C14      *C15      H15B       1.1083  112.12 -121.27  109.56   1.1113
IC C14      C15      C16       C17        1.5386  103.62    8.04  106.92   1.5662
IC C17      C15      *C16      H16A       1.5662  106.92 -120.24  111.60   1.1092
IC H16A     C15      *C16      H16B       1.1092  111.60 -120.18  108.88   1.1109
IC C13      C16      *C17      C20        1.5478  104.79  130.71  112.66   1.5387
IC C13      C16      *C17      H17        1.5478  104.79 -111.64  106.17   1.1167
IC C17      C14      *C13      C12        1.5478  100.43  123.51  107.00   1.5418
IC C12      C14      *C13      C18        1.5418  107.00  122.03  110.81   1.5518
IC C14      C13      C18       H18A       1.5275  110.81 -177.29  109.98   1.1094
IC H18A     C13      *C18      H18B       1.1094  109.98 -120.23  111.53   1.1079
IC H18A     C13      *C18      H18C       1.1094  109.98  118.88  111.60   1.1063
IC C14      C13      C12       C11        1.5275  107.00   56.66  111.18   1.5441
IC C11      C13      *C12      H12A       1.5441  111.18 -120.09  108.92   1.1115
IC H12A     C13      *C12      H12B       1.1115  108.92 -118.98  110.96   1.1067
IC C9       C12      *C11      H11A       1.5603  113.67 -122.37  108.57   1.1100
IC H11A     C12      *C11      H11B       1.1100  108.57 -115.76  107.19   1.1089
IC C10      C8       *C9       H9         1.5560  112.59 -114.63  104.65   1.1190
IC C9       C5       *C10      C19        1.5560  111.79 -119.90  107.64   1.5524
IC C19      C5       *C10      C1         1.5524  107.64 -119.57  109.25   1.5578
IC C5       C10      C19       H19A       1.5438  107.64 -173.05  110.73   1.1081
IC H19A     C10      *C19      H19B       1.1081  110.73 -120.63  110.96   1.1093
IC H19A     C10      *C19      H19C       1.1081  110.73  118.61  111.72   1.1085
IC C2       C10      *C1       H1A        1.5371  114.81 -120.93  108.55   1.1130
IC C2       C10      *C1       H1B        1.5371  114.81  122.15  109.09   1.1107
IC C1       C3       *C2       H2A        1.5371  111.22 -120.96  108.79   1.1118
IC H2A      C3       *C2       H2B        1.1118  108.79 -117.39  109.29   1.1116
IC C16      C17      C20       C22        1.5662  112.66   48.93  111.40   1.5180
IC C22      C17      *C20      C21        1.5180  111.40  120.24  111.36   1.5450
IC C21      C17      *C20      H20        1.5450  111.36  119.42  109.26   1.1133
IC C17      C20      C21       H21A       1.5387  111.36 -171.73  111.02   1.1117
IC H21A     C20      *C21      H21B       1.1117  111.02  120.92  111.09   1.1102
IC H21A     C20      *C21      H21C       1.1117  111.02 -118.18  110.39   1.1071
IC C17      C20      C22       C23        1.5387  111.40 -118.47  123.96   1.3455
IC C23      C20      *C22      H22        1.3455  123.96  179.62  116.24   1.1000
IC C20      C22      C23       C24        1.5180  123.96  179.75  126.04   1.5179
IC C24      C22      *C23      H23        1.5179  126.04  179.50  118.88   1.0997
IC C22      C23      C24       C25        1.3455  126.04 -110.01  113.50   1.5322
IC C25      C23      *C24      C28        1.5322  113.50 -125.82  109.81   1.5529
IC C28      C23      *C24      H24        1.5529  109.81 -115.87  109.35   1.1169
IC C23      C24      C25       C26        1.5179  113.50  -56.22  112.16   1.5433
IC C26      C24      *C25      C27        1.5433  112.16  124.15  109.87   1.5414
IC C26      C24      *C25      H25        1.5433  112.16 -118.83  107.75   1.1161
IC C24      C25      C26       H26A       1.5322  112.16 -177.11  109.78   1.1106
IC H26A     C25      *C26      H26B       1.1106  109.78 -119.05  110.91   1.1096
IC H26A     C25      *C26      H26C       1.1106  109.78  119.65  111.18   1.1090
IC C24      C25      C27       H27A       1.5322  109.87  -64.62  110.65   1.1094
IC H27A     C25      *C27      H27B       1.1094  110.65 -119.49  110.05   1.1105
IC H27A     C25      *C27      H27C       1.1094  110.65  120.55  110.58   1.1100
IC C23      C24      C28       C29        1.5179  109.81  -65.13  113.73   1.5348
IC C29      C24      *C28      H28A       1.5348  113.73 -120.35  107.89   1.1136
IC H28A     C24      *C28      H28B       1.1136  107.89 -116.65  110.07   1.1121
IC C24      C28      C29       H29A       1.5529  113.73 -178.57  110.40   1.1110
IC H29A     C28      *C29      H29B       1.1110  110.40 -119.92  110.93   1.1108
IC H29A     C28      *C29      H29C       1.1110  110.40  119.92  110.42   1.1109

RESI GSITO           0.000  !  Sitosteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  ! 
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140
ATOM 2H4   HCA1      0.090
ATOM 2O4   OC311    -0.650
ATOM 2HO4  HCP1      0.420
GROU
ATOM 2C6   CC321     0.050
ATOM 2H61  HCA2      0.090
ATOM 2H62  HCA2      0.090
ATOM 2O6   OC311    -0.650
ATOM 2HO6  HCP1      0.420
                             !                   
GROUP                        !
ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09    !                      \ /         \ /
ATOM H4B   HGA2      0.09    !                       C26         C27
GROUP                        !                      / \         / \
ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15    !                          \  |  /
ATOM H6    HEL1      0.15    !                           \ | /
GROUP                        !                            \|/
ATOM C7    CRL2     -0.18    !                             C25
ATOM H7A   HGA2      0.09    !                             |
ATOM H7B   HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C8    CRL1     -0.09    !                             |           
ATOM H8    HGA1      0.09    !                             |       H28B     H29A
GROUP                        !                             |       |        |
ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----C29--H29B
ATOM H14   HGA1      0.09    !                             |       |        |
GROUP                        !                             |       H28A     H29C
ATOM C15   CRL2     -0.18    !                             |
ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
ATOM H15B  HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C16   CRL2     -0.18    !                             |
ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
ATOM H16B  HGA2      0.09    !                             |
GROUP                        !                     H21A    |
ATOM C17   CRL1     -0.09    !                     |       |
ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
GROUP                        !                     |       |
ATOM C13   CRL1      0.00    !                     H21C    |
GROUP                        !                             |
ATOM C18   CTL3     -0.27    !                       H18C  |
ATOM H18A  HAL3      0.09    !                       |     |       H16B
ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
GROUP                        !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18    !                          \  | H17   |
ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09    !                    \       \|       |/
GROUP                        !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18    !                    /         \     /
ATOM H11A  HGA2      0.09    !             H11B  /           \   /
ATOM H11B  HGA2      0.09    !                \ /             \ /
GROUP                        !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09    !                  \             /
ATOM H9    HGA1      0.09    !           H19C    \       H8  /
GROUP                        !            |       \       \ /
ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
GROUP                        !              \     / \       \
ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09    !         |      \ /             \  /
ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09    !        /         \             / \
GROUP                        ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
ATOM H1A   HGA2      0.09    !     C2              C5------C6
ATOM H1B   HGA2      0.09    !    / \             /         \
GROUP                        ! H2B   \           /           H6
ATOM C2    CRL2     -0.18    !        \         /
ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09    !         |       |
GROUP                        !         |       H4B
ATOM C20   CTL1     -0.09    !         |
ATOM H20   HAL1      0.09    !    BGLC-2O1
GROUP                        !
ATOM C21   CTL3     -0.27    !
ATOM H21A  HAL3      0.09    !
ATOM H21B  HAL3      0.09    !
ATOM H21C  HAL3      0.09    !
GROUP                        !
ATOM C22   CTL2     -0.18    !
ATOM H22A  HAL2      0.09    !
ATOM H22B  HAL2      0.09    !
GROUP                        !
ATOM C23   CTL2     -0.18    !
ATOM H23A  HAL2      0.09    !
ATOM H23B  HAL2      0.09    !
GROUP                        !
ATOM C24   CTL1     -0.09    !
ATOM H24   HAL1      0.09    !
GROUP                        !
ATOM C25   CTL1     -0.09    !
ATOM H25   HAL1      0.09    !
GROUP                        !
ATOM C26   CTL3     -0.27    !
ATOM H26A  HAL3      0.09    !
ATOM H26B  HAL3      0.09    !
ATOM H26C  HAL3      0.09    !
GROUP                        !
ATOM C27   CTL3     -0.27    !
ATOM H27A  HAL3      0.09    !
ATOM H27B  HAL3      0.09    !
ATOM H27C  HAL3      0.09    !
GROUP                        !
ATOM C28   CTL2     -0.18    !
ATOM H28A  HAL2      0.09    !
ATOM H28B  HAL2      0.09    !
GROUP                        !
ATOM C29   CTL3     -0.27    !
ATOM H29A  HAL3      0.09    !
ATOM H29B  HAL3      0.09    !
ATOM H29C  HAL3      0.09    !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6       
!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!IC table by CHARMM ic generate
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1     2H1        1.4086  106.58  119.78  109.70   1.1127
IC 2O1      2O5      *2C1     2C2        1.4086  111.50  116.31  107.24   1.5145
IC 2O2      2C3      *2C2     2H2        1.4309  111.16 -118.10  108.26   1.1178
IC 2O2      2C1      *2C2     2C3        1.4309  111.83 -123.96  109.91   1.5160
IC 2O3      2C4      *2C3     2H3        1.4264  111.26  117.90  108.28   1.1180
IC 2O3      2C2      *2C3     2C4        1.4264  111.39  124.02  110.24   1.5140
IC 2O4      2C5      *2C4     2H4        1.4206  110.57 -118.28  108.31   1.1169
IC 2O4      2C3      *2C4     2C5        1.4206  111.09 -122.77  110.01   1.5205
IC 2C6      2O5      *2C5     2H5        1.5136  108.21  117.45  109.71   1.1170
IC 2C6      2C4      *2C5     2O5        1.5136  113.45  120.27  108.47   1.4393
IC 2O6      2H62     *2C6     2H61       1.4279  109.33 -117.59  107.84   1.1144
IC 2O6      2C5      *2C6     2H62       1.4279  111.19 -121.35  110.14   1.1132
IC 2O5      2C1      2C2      2C3        1.4337  107.24   59.91  109.91   1.5160
IC 2C1      2C2      2C3      2C4        1.5145  109.91  -55.07  110.24   1.5140
IC 2C2      2C3      2C4      2C5        1.5160  110.24   53.20  110.01   1.5205
IC 2C3      2C4      2C5      2O5        1.5140  110.01  -56.74  108.47   1.4393
IC 2C4      2C5      2O5      2C1        1.5205  108.47   65.03  111.89   1.4337
IC 2C5      2O5      2C1      2C2        1.4393  111.89  -66.32  107.24   1.5145
IC 2C4      2C5      2C6      2O6        1.5205  113.45 -179.58  111.19   1.4279
IC 2C1      2C2      2O2      2HO2       1.5145  111.83   57.17  108.21   0.9664
IC 2C2      2C3      2O3      2HO3       1.5160  111.39  -46.46  106.75   0.9668
IC 2C3      2C4      2O4      2HO4       1.5140  111.09   48.02  106.84   0.9668
IC 2C5      2C6      2O6      2HO6       1.5136  111.19  -61.09  108.59   0.9641
IC 2O5      2C1      2O1      C1         1.4337  111.50  -50.94  135.49   3.7640
IC 2C1      2O1      C1       C2         1.4086  135.49  153.50   21.51   1.5370
IC C1       C2       C3       C4         1.5370  110.69   58.03  109.37   1.5438
IC C4       C2       *C3      2O1        1.5438  109.37  120.84  108.43   1.4242
IC 2O1      C2       *C3      H3         1.4242  108.43  119.65  108.03   1.1150
IC C2       C3       C4       C5         1.5346  109.37  -57.91  111.47   1.5170
IC C5       C3       *C4      H4A        1.5170  111.47  121.54  108.05   1.1109
IC H4A      C3       *C4      H4B        1.1109  108.05  115.31  109.17   1.1101
IC C3       C4       C5       C10        1.5438  111.47   54.17  115.36   1.5443
IC C10      C4       *C5      C6         1.5443  115.36 -175.94  121.16   1.3423
IC C4       C5       C6       C7         1.5170  121.16 -179.24  124.02   1.5009
IC C7       C5       *C6      H6         1.5009  124.02  176.94  119.62   1.1000
IC C5       C6       C7       C8         1.3423  124.02   12.78  113.03   1.5521
IC C8       C6       *C7      H7A        1.5521  113.03  121.71  110.54   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.54  117.75  108.96   1.1120
IC C6       C7       C8       C14        1.5009  113.03 -163.53  109.73   1.5222
IC C14      C7       *C8      C9         1.5222  109.73  120.73  111.37   1.5329
IC C9       C7       *C8      H8         1.5329  111.37  119.62  107.82   1.1119
IC C7       C8       C14      C13        1.5521  109.73 -179.43  115.72   1.5283
IC C13      C8       *C14     C15        1.5283  115.72  127.34  117.83   1.5374
IC C13      C8       *C14     H14        1.5283  115.72 -116.17  105.54   1.1214
IC C8       C14      C15      C16        1.5222  117.83 -165.39  103.20   1.5349
IC C16      C14      *C15     H15A       1.5349  103.20  117.56  109.64   1.1113
IC H15A     C14      *C15     H15B       1.1113  109.64  121.37  112.24   1.1083
IC C14      C15      C16      C17        1.5374  103.20    9.72  107.00   1.5661
IC C17      C15      *C16     H16A       1.5661  107.00  119.65  109.17   1.1107
IC H16A     C15      *C16     H16B       1.1107  109.17  120.30  111.32   1.1096
IC C13      C16      *C17     C20        1.5485  104.97  131.98  112.00   1.5386
IC C13      C16      *C17     H17        1.5485  104.97 -111.67  106.39   1.1162
IC C17      C14      *C13     C12        1.5485  100.03  123.06  106.97   1.5441
IC C12      C14      *C13     C18        1.5441  106.97  122.35  110.64   1.5517
IC C14      C13      C18      H18A       1.5283  110.64   61.74  111.64   1.1075
IC H18A     C13      *C18     H18B       1.1075  111.64  120.19  110.30   1.1084
IC H18A     C13      *C18     H18C       1.1075  111.64 -120.87  111.30   1.1069
IC C14      C13      C12      C11        1.5283  106.97   55.20  111.51   1.5439
IC C11      C13      *C12     H12A       1.5439  111.51  121.23  111.14   1.1070
IC H12A     C13      *C12     H12B       1.1070  111.14  118.82  108.77   1.1116
IC C9       C12      *C11     H11A       1.5592  113.50  121.62  107.29   1.1094
IC H11A     C12      *C11     H11B       1.1094  107.29  116.00  108.61   1.1099
IC C10      C8       *C9      H9         1.5554  113.11 -114.76  104.73   1.1188
IC C9       C5       *C10     C19        1.5554  111.93 -119.86  107.51   1.5512
IC C19      C5       *C10     C1         1.5512  107.51 -119.45  109.51   1.5588
IC C5       C10      C19      H19A       1.5443  107.51 -173.24  110.71   1.1083
IC H19A     C10      *C19     H19B       1.1083  110.71  118.50  111.65   1.1085
IC H19A     C10      *C19     H19C       1.1083  110.71 -120.67  110.86   1.1094
IC C2       C10      *C1      H1A        1.5370  114.77  122.47  109.21   1.1105
IC C2       C10      *C1      H1B        1.5370  114.77 -120.63  108.52   1.1131
IC C1       C3       *C2      H2A        1.5370  110.69  121.34  109.33   1.1116
IC H2A      C3       *C2      H2B        1.1116  109.33  117.64  109.00   1.1114
IC C16      C17      C20      C22        1.5661  112.00   58.66  111.73   1.5542
IC C22      C17      *C20     C21        1.5542  111.73  122.55  111.07   1.5436
IC C21      C17      *C20     H20        1.5436  111.07  119.26  108.60   1.1144
IC C17      C20      C21      H21A       1.5386  111.07   67.86  110.94   1.1070
IC H21A     C20      *C21     H21B       1.1070  110.94 -121.27  110.40   1.1100
IC H21A     C20      *C21     H21C       1.1070  110.94  118.68  110.85   1.1086
IC C17      C20      C22      C23        1.5386  111.73 -163.83  114.17   1.5426
IC C23      C20      *C22     H22A       1.5426  114.17  119.51  110.42   1.1113
IC H22A     C20      *C22     H22B       1.1113  110.42  117.00  108.07   1.1100
IC C20      C22      C23      C24        1.5542  114.17 -178.59  113.43   1.5532
IC C24      C22      *C23     H23A       1.5532  113.43  121.74  110.70   1.1096
IC H23A     C22      *C23     H23B       1.1096  110.70  116.73  106.96   1.1100
IC C22      C23      C24      C25        1.5426  113.43 -156.26  113.80   1.5315
IC C25      C23      *C24     C28        1.5315  113.80 -128.11  110.23   1.5545
IC C28      C23      *C24     H24        1.5545  110.23 -115.05  106.66   1.1168
IC C23      C24      C25      C26        1.5532  113.80  -53.81  111.63   1.5412
IC C26      C24      *C25     C27        1.5412  111.63  124.26  110.09   1.5431
IC C26      C24      *C25     H25        1.5412  111.63 -119.14  108.49   1.1146
IC C24      C25      C26      H26A       1.5315  111.63  -56.68  110.96   1.1089
IC H26A     C25      *C26     H26B       1.1089  110.96  121.13  110.95   1.1095
IC H26A     C25      *C26     H26C       1.1089  110.96 -119.50  109.85   1.1108
IC C24      C25      C27      H27A       1.5315  110.09  -65.94  111.26   1.1086
IC H27A     C25      *C27     H27B       1.1086  111.26  120.86  110.57   1.1102
IC H27A     C25      *C27     H27C       1.1086  111.26 -119.47  109.95   1.1105
IC C23      C24      C28      C29        1.5532  110.23 -167.78  114.60   1.5345
IC C29      C24      *C28     H28A       1.5345  114.60 -123.72  109.46   1.1108
IC H28A     C24      *C28     H28B       1.1108  109.46 -116.03  108.33   1.1120
IC C24      C28      C29      H29A       1.5545  114.60  172.32  110.15   1.1115
IC H29A     C28      *C29     H29B       1.1115  110.15 -119.54  110.35   1.1109
IC H29A     C28      *C29     H29C       1.1115  110.15  119.71  111.31   1.1100

RESI GCAMP           0.000  !  Campesteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  ! 
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140
ATOM 2H4   HCA1      0.090
ATOM 2O4   OC311    -0.650
ATOM 2HO4  HCP1      0.420
GROU
ATOM 2C6   CC321     0.050
ATOM 2H61  HCA2      0.090
ATOM 2H62  HCA2      0.090
ATOM 2O6   OC311    -0.650
ATOM 2HO6  HCP1      0.420
GROUP                        !
ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09    !                      \ /         \ /
ATOM H4B   HGA2      0.09    !                       C26         C27
GROUP                        !                      / \         / \
ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15    !                          \  |  /
ATOM H6    HEL1      0.15    !                           \ | /
GROUP                        !                            \|/
ATOM C7    CRL2     -0.18    !                             C25
ATOM H7A   HGA2      0.09    !                             |
ATOM H7B   HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C8    CRL1     -0.09    !                             |           
ATOM H8    HGA1      0.09    !                             |       H28B
GROUP                        !                             |       |
ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
ATOM H14   HGA1      0.09    !                             |       |
GROUP                        !                             |       H28A
ATOM C15   CRL2     -0.18    !                             |
ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
ATOM H15B  HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C16   CRL2     -0.18    !                             |
ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
ATOM H16B  HGA2      0.09    !                             |
GROUP                        !                     H21A    |
ATOM C17   CRL1     -0.09    !                     |       |
ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
GROUP                        !                     |       |
ATOM C13   CRL1      0.00    !                     H21C    |
GROUP                        !                             |
ATOM C18   CTL3     -0.27    !                       H18C  |
ATOM H18A  HAL3      0.09    !                       |     |       H16B
ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
GROUP                        !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18    !                          \  | H17   |
ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09    !                    \       \|       |/
GROUP                        !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18    !                    /         \     /
ATOM H11A  HGA2      0.09    !             H11B  /           \   /
ATOM H11B  HGA2      0.09    !                \ /             \ /
GROUP                        !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09    !                  \             /
ATOM H9    HGA1      0.09    !           H19C    \       H8  /
GROUP                        !            |       \       \ /
ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
GROUP                        !              \     / \       \
ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09    !         |      \ /             \  /
ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09    !        /         \             / \
GROUP                        ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
ATOM H1A   HGA2      0.09    !     C2              C5------C6
ATOM H1B   HGA2      0.09    !    / \             /         \
GROUP                        ! H2B   \           /           H6
ATOM C2    CRL2     -0.18    !        \         /
ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09    !         |       |
GROUP                        !         |       H4B
ATOM C20   CTL1     -0.09    !         |
ATOM H20   HAL1      0.09    !    BGLC-2O1
GROUP                        !
ATOM C21   CTL3     -0.27    !
ATOM H21A  HAL3      0.09    !
ATOM H21B  HAL3      0.09    !
ATOM H21C  HAL3      0.09    !
GROUP                        !
ATOM C22   CTL2     -0.18    !
ATOM H22A  HAL2      0.09    !
ATOM H22B  HAL2      0.09    !
GROUP                        !
ATOM C23   CTL2     -0.18    !
ATOM H23A  HAL2      0.09    !
ATOM H23B  HAL2      0.09    !
GROUP                        !
ATOM C24   CTL1     -0.09    !
ATOM H24   HAL1      0.09    !
GROUP                        !
ATOM C25   CTL1     -0.09    !
ATOM H25   HAL1      0.09    !
GROUP                        !
ATOM C26   CTL3     -0.27    !
ATOM H26A  HAL3      0.09    !
ATOM H26B  HAL3      0.09    !
ATOM H26C  HAL3      0.09    !
GROUP                        !
ATOM C27   CTL3     -0.27    !
ATOM H27A  HAL3      0.09    !
ATOM H27B  HAL3      0.09    !
ATOM H27C  HAL3      0.09    !
GROUP                        !
ATOM C28   CTL3     -0.27    !
ATOM H28A  HAL3      0.09    !
ATOM H28B  HAL3      0.09    !
ATOM H28C  HAL3      0.09    !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6       
!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 H28C

!IC table by CHARMM ic generate
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1     2H1        1.4081  105.94  119.70  109.70   1.1126
IC 2O1      2O5      *2C1     2C2        1.4081  111.59  115.71  107.43   1.5153
IC 2O2      2C3      *2C2     2H2        1.4311  111.09 -117.96  108.21   1.1180
IC 2O2      2C1      *2C2     2C3        1.4311  111.92 -124.07  110.09   1.5154
IC 2O3      2C4      *2C3     2H3        1.4265  111.26  117.96  108.34   1.1180
IC 2O3      2C2      *2C3     2C4        1.4265  111.37  123.92  110.13   1.5136
IC 2O4      2C5      *2C4     2H4        1.4207  110.62 -118.26  108.28   1.1169
IC 2O4      2C3      *2C4     2C5        1.4207  111.06 -122.85  110.07   1.5215
IC 2C6      2O5      *2C5     2H5        1.5134  108.13  117.49  109.70   1.1170
IC 2C6      2C4      *2C5     2O5        1.5134  113.26  120.21  108.72   1.4397
IC 2O6      2H62     *2C6     2H61       1.4290  109.32 -117.58  107.85   1.1139
IC 2O6      2C5      *2C6     2H62       1.4290  111.28 -121.36  110.08   1.1132
IC 2O5      2C1      2C2      2C3        1.4333  107.43   59.78  110.09   1.5154
IC 2C1      2C2      2C3      2C4        1.5153  110.09  -55.03  110.13   1.5136
IC 2C2      2C3      2C4      2C5        1.5154  110.13   53.14  110.07   1.5215
IC 2C3      2C4      2C5      2O5        1.5136  110.07  -56.65  108.72   1.4397
IC 2C4      2C5      2O5      2C1        1.5215  108.72   64.59  111.89   1.4333
IC 2C5      2O5      2C1      2C2        1.4397  111.89  -65.79  107.43   1.5153
IC 2C4      2C5      2C6      2O6        1.5215  113.26 -179.49  111.28   1.4290
IC 2C1      2C2      2O2      2HO2       1.5153  111.92   58.40  108.23   0.9665
IC 2C2      2C3      2O3      2HO3       1.5154  111.37  -45.84  106.80   0.9671
IC 2C3      2C4      2O4      2HO4       1.5136  111.06   47.66  106.88   0.9667
IC 2C5      2C6      2O6      2HO6       1.5134  111.28  -61.57  108.71   0.9628
IC 2O5      2C1      2O1      C1         1.4333  111.59  -53.54  137.42   3.7630
IC 2C1      2O1      C1       C2         1.4081  137.42  154.47   21.06   1.5364
IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
IC C4       C2       *C3      2O1        1.5453  109.65  120.63  107.90   1.4244
IC 2O1      C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095

RESI PGSTIG          0.000  ! 16:0 palmitoyl stigmasteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  !
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140  !
ATOM 2H4   HCA1      0.090  !
ATOM 2O4   OC311    -0.650  !
ATOM 2HO4  HCP1      0.420  !
GROU
ATOM 2C6   CC321     0.080  !
ATOM 2H61  HCA2      0.090  !
ATOM 2H62  HCA2      0.090  !
ATOM 2O6   OSL      -0.490  !
ATOM 3C1   CL        0.90   !           O1=C1
ATOM 3O1   OBL      -0.63   !               |
ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
ATOM 3H2A  HAL2      0.09   !               |
ATOM 3H2B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
ATOM 3H3A  HAL2      0.09   !               |
ATOM 3H3B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
ATOM 3H4A  HAL2      0.09   !               |
ATOM 3H4B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
ATOM 3H5A  HAL2      0.09   !               |
ATOM 3H5B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
ATOM 3H6A  HAL2      0.09   !               |
ATOM 3H6B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
ATOM 3H7A  HAL2      0.09   !               |
ATOM 3H7B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
ATOM 3H8A  HAL2      0.09   !               |
ATOM 3H8B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
ATOM 3H9A  HAL2      0.09   !               |
ATOM 3H9B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
ATOM 3H10A HAL2      0.09   !               |
ATOM 3H10B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
ATOM 3H11A HAL2      0.09   !               |
ATOM 3H11B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
ATOM 3H12A HAL2      0.09   !               |
ATOM 3H12B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
ATOM 3H13A HAL2      0.09   !               |
ATOM 3H13B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
ATOM 3H14A HAL2      0.09   !               |
ATOM 3H14B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
ATOM 3H15A HAL2      0.09   !               |
ATOM 3H15B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
ATOM 3H16A HAL3      0.09   !               |
ATOM 3H16B HAL3      0.09   !             H16C
ATOM 3H16C HAL3      0.09   !
!
GROUP                       !
ATOM C4    CRL2     -0.18   !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09   !                      \ /         \ /
ATOM H4B   HGA2      0.09   !                       C26         C27
GROUP                       !                      / \         / \
ATOM C5    CEL1      0.00   !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15   !                          \  |  /
ATOM H6    HEL1      0.15   !                           \ | /
GROUP                       !                            \|/
ATOM C7    CRL2     -0.18   !                             C25
ATOM H7A   HGA2      0.09   !                             |
ATOM H7B   HGA2      0.09   !                             |
GROUP                       !                             |
ATOM C8    CRL1     -0.09   !                             |           
ATOM H8    HGA1      0.09   !                             |       H28B     H29A
GROUP                       !                             |       |        |
ATOM C14   CRL1     -0.09   !                        H24--C24-----C28-----C29--H29B
ATOM H14   HGA1      0.09   !                             |       |        |
GROUP                       !                             |       H28A     H29C
ATOM C15   CRL2     -0.18   !                             |
ATOM H15A  HGA2      0.09   !                             C23--H23
ATOM H15B  HGA2      0.09   !                             ||
GROUP                       !                             || (trans)
ATOM C16   CRL2     -0.18   !                             ||
ATOM H16A  HGA2      0.09   !                        H22--C22
ATOM H16B  HGA2      0.09   !                             |
GROUP                       !                     H21A    |
ATOM C17   CRL1     -0.09   !                     |       |
ATOM H17   HGA1      0.09   !               H21B--C21-----C20--H20
GROUP                       !                     |       |
ATOM C13   CRL1      0.00   !                     H21C    |
GROUP                       !                             |
ATOM C18   CTL3     -0.27   !                       H18C  |
ATOM H18A  HAL3      0.09   !                       |     |       H16B
ATOM H18B  HAL3      0.09   !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09   !                      / \    C17-----C16--H16A
GROUP                       !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18   !                          \  | H17   |
ATOM H12A  HGA2      0.09   !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09   !                    \       \|       |/
GROUP                       !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18   !                    /         \     /
ATOM H11A  HGA2      0.09   !             H11B  /           \   /
ATOM H11B  HGA2      0.09   !                \ /             \ /
GROUP                       !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09   !                  \             /
ATOM H9    HGA1      0.09   !           H19C    \       H8  /
GROUP                       !            |       \       \ /
ATOM C10   CRL1      0.00   !      H19A-C19-H19B  C9------C8
GROUP                       !              \     / \       \
ATOM C19   CTL3     -0.27   !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09   !         |      \ /             \  /
ATOM H19B  HAL3      0.09   !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09   !        /         \             / \
GROUP                       ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18   !    \ /             \  ------ /
ATOM H1A   HGA2      0.09   !     C2              C5------C6
ATOM H1B   HGA2      0.09   !    / \             /         \
GROUP                       ! H2B   \           /           H6
ATOM C2    CRL2     -0.18   !        \         /
ATOM H2A   HGA2      0.09   !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09   !         |       |
GROUP                       !         |       H4B
ATOM C20   CTL1     -0.09   !         |
ATOM H20   HAL1      0.09   !   BGLC--2O1
GROUP                       !
ATOM C21   CTL3     -0.27   !
ATOM H21A  HAL3      0.09   !
ATOM H21B  HAL3      0.09   !
ATOM H21C  HAL3      0.09   !
GROUP                       !
ATOM C22   CEL1     -0.15   !
ATOM C23   CEL1     -0.15   !
ATOM H22   HEL1      0.15   !
ATOM H23   HEL1      0.15   !
GROUP                       !
ATOM C24   CTL1     -0.09   !
ATOM H24   HAL1      0.09   !
GROUP                       !
ATOM C25   CTL1     -0.09   !
ATOM H25   HAL1      0.09   !
GROUP                       !
ATOM C26   CTL3     -0.27   !
ATOM H26A  HAL3      0.09   !
ATOM H26B  HAL3      0.09   !
ATOM H26C  HAL3      0.09   !
GROUP                       !
ATOM C27   CTL3     -0.27   !
ATOM H27A  HAL3      0.09   !
ATOM H27B  HAL3      0.09   !
ATOM H27C  HAL3      0.09   !
GROUP                       !
ATOM C28   CTL2     -0.18   !
ATOM H28A  HAL2      0.09   !
ATOM H28B  HAL2      0.09   !
GROUP                       !
ATOM C29   CTL3     -0.27   !
ATOM H29A  HAL3      0.09   !
ATOM H29B  HAL3      0.09   !
ATOM H29C  HAL3      0.09   !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6

BOND 2O6 3C1
DOUBLE  3C1  3O1
BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
IMPR 3C1 3O1 2O6 3C2

ACCEPTOR 3O1 3C1
!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22
DOUBLE C22 C23
BOND C23 H23
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1     2H1        1.4070  105.51  119.72  109.69   1.1123
IC 2O1      2O5      *2C1     2C2        1.4070  111.52  115.44  107.92   1.5151
IC 2O2      2C3      *2C2     2H2        1.4317  111.11 -118.00  108.21   1.1179
IC 2O2      2C1      *2C2     2C3        1.4317  111.90 -124.08  110.10   1.5140
IC 2O3      2C4      *2C3     2H3        1.4260  111.34  118.16  108.45   1.1181
IC 2O3      2C2      *2C3     2C4        1.4260  111.45  123.76  109.66   1.5121
IC 2O4      2C5      *2C4     2H4        1.4208  110.69 -118.19  108.39   1.1168
IC 2O4      2C3      *2C4     2C5        1.4208  111.10 -122.93  110.02   1.5221
IC 2C6      2O5      *2C5     2H5        1.5204  109.34  119.13  109.37   1.1149
IC 2C6      2C4      *2C5     2O5        1.5204  112.28  120.94  108.48   1.4381
IC 2O6      2H62     *2C6     2H61       1.4296  107.83 -119.18  106.46   1.1162
IC 2O6      2C5      *2C6     2H62       1.4296  113.19 -119.17  107.79   1.1143
IC 2O5      2C1      2C2      2C3        1.4341  107.92   59.36  110.10   1.5140
IC 2C1      2C2      2C3      2C4        1.5151  110.10  -55.34  109.66   1.5121
IC 2C2      2C3      2C4      2C5        1.5140  109.66   54.35  110.02   1.5221
IC 2C3      2C4      2C5      2O5        1.5121  110.02  -57.76  108.48   1.4381
IC 2C4      2C5      2O5      2C1        1.5221  108.48   64.37  111.84   1.4341
IC 2C5      2O5      2C1      2C2        1.4381  111.84  -65.02  107.92   1.5151
IC 2C4      2C5      2C6      2O6        1.5221  112.28  175.35  113.19   1.4296
IC 2C1      2C2      2O2      2HO2       1.5151  111.90   57.82  108.03   0.9662
IC 2C2      2C3      2O3      2HO3       1.5140  111.45  -45.78  106.67   0.9676
IC 2C3      2C4      2O4      2HO4       1.5121  111.10   44.70  106.77   0.9663
IC 2C5      2C6      2O6      3C1        1.5204  113.19   76.33  115.99   1.3285
IC 2C6      2O6      3C1      3C2        1.4296  115.99  168.17  108.74   1.5289
IC 3C2      2O6      *3C1     3O1        1.5289  108.74 -178.93  125.84   1.2161
IC 2O6      3C1      3C2      3C3        1.3285  108.74 -174.20  112.61   1.5456
IC 3C3      3C1      *3C2     3H2A       1.5456  112.61 -122.93  108.80   1.1082
IC 3H2A     3C1      *3C2     3H2B       1.1082  108.80 -117.08  106.96   1.1108
IC 3C1      3C2      3C3      3C4        1.5289  112.61  162.24  112.17   1.5345
IC 3C4      3C2      *3C3     3H3A       1.5345  112.17 -119.22  109.83   1.1157
IC 3H3A     3C2      *3C3     3H3B       1.1157  109.83 -117.99  109.97   1.1128
IC 3C2      3C3      3C4      3C5        1.5456  112.17 -179.25  112.67   1.5351
IC 3C5      3C3      *3C4     3H4A       1.5351  112.67 -122.27  109.87   1.1125
IC 3H4A     3C3      *3C4     3H4B       1.1125  109.87 -117.43  108.48   1.1139
IC 3C3      3C4      3C5      3C6        1.5345  112.67  169.13  112.61   1.5351
IC 3C6      3C4      *3C5     3H5A       1.5351  112.61 -120.43  109.05   1.1139
IC 3H5A     3C4      *3C5     3H5B       1.1139  109.05 -117.45  109.25   1.1127
IC 3C4      3C5      3C6      3C7        1.5351  112.61  177.74  112.78   1.5350
IC 3C7      3C5      *3C6     3H6A       1.5350  112.78 -121.68  109.50   1.1129
IC 3H6A     3C5      *3C6     3H6B       1.1129  109.50 -117.40  108.70   1.1136
IC 3C5      3C6      3C7      3C8        1.5351  112.78  173.60  112.61   1.5350
IC 3C8      3C6      *3C7     3H7A       1.5350  112.61 -120.95  109.29   1.1132
IC 3H7A     3C6      *3C7     3H7B       1.1132  109.29 -117.44  109.00   1.1129
IC 3C6      3C7      3C8      3C9        1.5350  112.61  175.59  112.78   1.5351
IC 3C9      3C7      *3C8     3H8A       1.5351  112.78 -121.18  109.23   1.1131
IC 3H8A     3C7      *3C8     3H8B       1.1131  109.23 -117.39  108.90   1.1134
IC 3C7      3C8      3C9      3C10       1.5350  112.78  175.58  112.59   1.5350
IC 3C10     3C8      *3C9     3H9A       1.5350  112.59 -121.18  109.34   1.1129
IC 3H9A     3C8      *3C9     3H9B       1.1129  109.34 -117.49  108.89   1.1134
IC 3C8      3C9      3C10     3C11       1.5351  112.59  174.67  112.82   1.5349
IC 3C11     3C9      *3C10    3H10A      1.5349  112.82 -120.94  109.04   1.1130
IC 3H10A    3C9      *3C10    3H10B      1.1130  109.04 -117.37  109.07   1.1132
IC 3C9      3C10     3C11     3C12       1.5350  112.82  178.04  112.62   1.5351
IC 3C12     3C10     *3C11    3H11A      1.5351  112.62 -121.42  109.32   1.1127
IC 3H11A    3C10     *3C11    3H11B      1.1127  109.32 -117.44  108.87   1.1134
IC 3C10     3C11     3C12     3C13       1.5349  112.62  175.31  112.74   1.5351
IC 3C13     3C11     *3C12    3H12A      1.5351  112.74 -121.00  109.01   1.1132
IC 3H12A    3C11     *3C12    3H12B      1.1132  109.01 -117.37  109.08   1.1132
IC 3C11     3C12     3C13     3C14       1.5351  112.74  178.87  112.67   1.5352
IC 3C14     3C12     *3C13    3H13A      1.5352  112.67 -121.43  109.23   1.1131
IC 3H13A    3C12     *3C13    3H13B      1.1131  109.23 -117.44  108.94   1.1133
IC 3C12     3C13     3C14     3C15       1.5351  112.67  177.62  112.73   1.5344
IC 3C15     3C13     *3C14    3H14A      1.5344  112.73 -121.25  109.16   1.1132
IC 3H14A    3C13     *3C14    3H14B      1.1132  109.16 -117.37  109.06   1.1130
IC 3C13     3C14     3C15     3C16       1.5352  112.73  178.91  113.43   1.5311
IC 3C16     3C14     *3C15    3H15A      1.5311  113.43 -121.72  108.80   1.1140
IC 3H15A    3C14     *3C15    3H15B      1.1140  108.80 -116.66  108.67   1.1140
IC 3C14     3C15     3C16     3H16A      1.5344  113.43  -60.59  110.45   1.1112
IC 3H16A    3C15     *3C16    3H16B      1.1112  110.45  119.92  110.52   1.1113
IC 3H16A    3C15     *3C16    3H16C      1.1112  110.45 -120.01  110.58   1.1113
IC 2O5      2C1      2O1      C1         1.4341  111.52  -58.57  137.88   3.7616
IC 2C1      2O1      C1       C2         1.4070  137.88  148.30   20.85   1.5363
IC C1       C2       C3       C4         1.5363  111.64   53.88  109.99   1.5466
IC C4       C2       *C3      2O1        1.5466  109.99  120.13  107.64   1.4231
IC 2O1      C2       *C3      H3         1.4231  107.64  119.62  108.48   1.1152
IC C2       C3       C4       C5         1.5358  109.99  -52.92  113.26   1.5166
IC C5       C3       *C4      H4A        1.5166  113.26 -123.63  108.64   1.1106
IC H4A      C3       *C4      H4B        1.1106  108.64 -114.62  107.62   1.1110
IC C3       C4       C5       C10        1.5466  113.26   52.77  115.14   1.5424
IC C10      C4       *C5      C6         1.5424  115.14 -176.92  121.62   1.3440
IC C4       C5       C6       C7         1.5166  121.62 -177.48  123.88   1.5022
IC C7       C5       *C6      H6         1.5022  123.88  175.80  119.57   1.1000
IC C5       C6       C7       C8         1.3440  123.88   13.70  112.62   1.5531
IC C8       C6       *C7      H7A        1.5531  112.62  121.40  110.50   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.50  118.00  109.30   1.1119
IC C6       C7       C8       C14        1.5022  112.62 -166.25  110.18   1.5223
IC C14      C7       *C8      C9         1.5223  110.18  121.35  110.81   1.5336
IC C9       C7       *C8      H8         1.5336  110.81  119.30  107.68   1.1120
IC C7       C8       C14      C13        1.5531  110.18  179.36  115.31   1.5278
IC C13      C8       *C14     C15        1.5278  115.31  126.70  117.81   1.5386
IC C13      C8       *C14     H14        1.5278  115.31 -116.32  105.79   1.1209
IC C8       C14      C15      C16        1.5223  117.81 -163.74  103.51   1.5362
IC C16      C14      *C15     H15A       1.5362  103.51 -121.31  112.17   1.1081
IC H15A     C14      *C15     H15B       1.1081  112.17 -121.25  109.52   1.1113
IC C14      C15      C16      C17        1.5386  103.51    8.84  106.86   1.5661
IC C17      C15      *C16     H16A       1.5661  106.86 -120.14  111.60   1.1091
IC H16A     C15      *C16     H16B       1.1091  111.60 -120.24  109.10   1.1108
IC C13      C16      *C17     C20        1.5463  104.94  130.88  112.39   1.5376
IC C13      C16      *C17     H17        1.5463  104.94 -111.37  106.30   1.1170
IC C17      C14      *C13     C12        1.5463  100.37  123.13  107.01   1.5422
IC C12      C14      *C13     C18        1.5422  107.01  122.37  110.81   1.5519
IC C14      C13      C18      H18A       1.5278  110.81 -177.73  110.07   1.1091
IC H18A     C13      *C18     H18B       1.1091  110.07 -120.22  111.55   1.1078
IC H18A     C13      *C18     H18C       1.1091  110.07  118.96  111.51   1.1066
IC C14      C13      C12      C11        1.5278  107.01   56.76  111.14   1.5425
IC C11      C13      *C12     H12A       1.5425  111.14 -120.01  108.92   1.1115
IC H12A     C13      *C12     H12B       1.1115  108.92 -118.96  111.14   1.1067
IC C9       C12      *C11     H11A       1.5600  113.63 -122.42  108.67   1.1100
IC H11A     C12      *C11     H11B       1.1100  108.67 -115.70  106.98   1.1089
IC C10      C8       *C9      H9         1.5544  112.52 -114.71  104.69   1.1189
IC C9       C5       *C10     C19        1.5544  112.13 -120.07  107.95   1.5527
IC C19      C5       *C10     C1         1.5527  107.95 -119.58  108.51   1.5566
IC C5       C10      C19      H19A       1.5424  107.95 -171.93  110.70   1.1082
IC H19A     C10      *C19     H19B       1.1082  110.70 -120.71  110.87   1.1093
IC H19A     C10      *C19     H19C       1.1082  110.70  118.45  111.89   1.1079
IC C2       C10      *C1      H1A        1.5363  114.50 -121.05  108.71   1.1131
IC C2       C10      *C1      H1B        1.5363  114.50  121.97  109.21   1.1105
IC C1       C3       *C2      H2A        1.5363  111.64 -121.05  108.81   1.1116
IC H2A      C3       *C2      H2B        1.1116  108.81 -117.12  109.12   1.1117
IC C16      C17      C20      C22        1.5661  112.39   54.65  110.67   1.5169
IC C22      C17      *C20     C21        1.5169  110.67  119.46  111.85   1.5448
IC C21      C17      *C20     H20        1.5448  111.85  119.83  109.23   1.1139
IC C17      C20      C21      H21A       1.5376  111.85 -171.81  111.01   1.1117
IC H21A     C20      *C21     H21B       1.1117  111.01  120.98  111.05   1.1104
IC H21A     C20      *C21     H21C       1.1117  111.01 -118.11  110.36   1.1076
IC C17      C20      C22      C23        1.5376  110.67 -119.13  124.91   1.3446
IC C23      C20      *C22     H22        1.3446  124.91 -179.67  115.68   1.1000
IC C20      C22      C23      C24        1.5169  124.91 -179.45  125.15   1.5185
IC C24      C22      *C23     H23        1.5185  125.15  178.91  119.26   1.0998
IC C22      C23      C24      C25        1.3446  125.15 -111.62  113.74   1.5319
IC C25      C23      *C24     C28        1.5319  113.74 -126.60  110.00   1.5529
IC C28      C23      *C24     H24        1.5529  110.00 -115.52  109.15   1.1174
IC C23      C24      C25      C26        1.5185  113.74  -58.25  112.17   1.5428
IC C26      C24      *C25     C27        1.5428  112.17  124.22  109.77   1.5418
IC C26      C24      *C25     H25        1.5428  112.17 -118.79  107.74   1.1162
IC C24      C25      C26      H26A       1.5319  112.17 -177.41  109.77   1.1107
IC H26A     C25      *C26     H26B       1.1107  109.77 -119.16  110.94   1.1095
IC H26A     C25      *C26     H26C       1.1107  109.77  119.54  111.12   1.1090
IC C24      C25      C27      H27A       1.5319  109.77  -65.62  110.65   1.1097
IC H27A     C25      *C27     H27B       1.1097  110.65 -119.54  110.12   1.1104
IC H27A     C25      *C27     H27C       1.1097  110.65  120.48  110.56   1.1101
IC C23      C24      C28      C29        1.5185  110.00  -64.69  113.69   1.5352
IC C29      C24      *C28     H28A       1.5352  113.69 -120.28  107.85   1.1136
IC H28A     C24      *C28     H28B       1.1136  107.85 -116.73  110.11   1.1119
IC C24      C28      C29      H29A       1.5529  113.69 -176.68  110.44   1.1111
IC H29A     C28      *C29     H29B       1.1111  110.44 -119.95  110.88   1.1109
IC H29A     C28      *C29     H29C       1.1111  110.44  119.93  110.43   1.1109

RESI PGSITO          0.000  ! 16:0 palmitoyl sitosteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  ! 
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140
ATOM 2H4   HCA1      0.090
ATOM 2O4   OC311    -0.650
ATOM 2HO4  HCP1      0.420
GROU
ATOM 2C6   CC321     0.080  !
ATOM 2H61  HCA2      0.090  !
ATOM 2H62  HCA2      0.090  !
ATOM 2O6   OSL      -0.490  !
ATOM 3C1   CL        0.90   !           O1=C1
ATOM 3O1   OBL      -0.63   !               |
ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
ATOM 3H2A  HAL2      0.09   !               |
ATOM 3H2B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
ATOM 3H3A  HAL2      0.09   !               |
ATOM 3H3B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
ATOM 3H4A  HAL2      0.09   !               |
ATOM 3H4B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
ATOM 3H5A  HAL2      0.09   !               |
ATOM 3H5B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
ATOM 3H6A  HAL2      0.09   !               |
ATOM 3H6B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
ATOM 3H7A  HAL2      0.09   !               |
ATOM 3H7B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
ATOM 3H8A  HAL2      0.09   !               |
ATOM 3H8B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
ATOM 3H9A  HAL2      0.09   !               |
ATOM 3H9B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
ATOM 3H10A HAL2      0.09   !               |
ATOM 3H10B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
ATOM 3H11A HAL2      0.09   !               |
ATOM 3H11B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
ATOM 3H12A HAL2      0.09   !               |
ATOM 3H12B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
ATOM 3H13A HAL2      0.09   !               |
ATOM 3H13B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
ATOM 3H14A HAL2      0.09   !               |
ATOM 3H14B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
ATOM 3H15A HAL2      0.09   !               |
ATOM 3H15B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
ATOM 3H16A HAL3      0.09   !               |
ATOM 3H16B HAL3      0.09   !             H16C
ATOM 3H16C HAL3      0.09   !
!
GROUP                        !
ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09    !                      \ /         \ /
ATOM H4B   HGA2      0.09    !                       C26         C27
GROUP                        !                      / \         / \
ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15    !                          \  |  /
ATOM H6    HEL1      0.15    !                           \ | /
GROUP                        !                            \|/
ATOM C7    CRL2     -0.18    !                             C25
ATOM H7A   HGA2      0.09    !                             |
ATOM H7B   HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C8    CRL1     -0.09    !                             |           
ATOM H8    HGA1      0.09    !                             |       H28B     H29A
GROUP                        !                             |       |        |
ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----C29--H29B
ATOM H14   HGA1      0.09    !                             |       |        |
GROUP                        !                             |       H28A     H29C
ATOM C15   CRL2     -0.18    !                             |
ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
ATOM H15B  HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C16   CRL2     -0.18    !                             |
ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
ATOM H16B  HGA2      0.09    !                             |
GROUP                        !                     H21A    |
ATOM C17   CRL1     -0.09    !                     |       |
ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
GROUP                        !                     |       |
ATOM C13   CRL1      0.00    !                     H21C    |
GROUP                        !                             |
ATOM C18   CTL3     -0.27    !                       H18C  |
ATOM H18A  HAL3      0.09    !                       |     |       H16B
ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
GROUP                        !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18    !                          \  | H17   |
ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09    !                    \       \|       |/
GROUP                        !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18    !                    /         \     /
ATOM H11A  HGA2      0.09    !             H11B  /           \   /
ATOM H11B  HGA2      0.09    !                \ /             \ /
GROUP                        !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09    !                  \             /
ATOM H9    HGA1      0.09    !           H19C    \       H8  /
GROUP                        !            |       \       \ /
ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
GROUP                        !              \     / \       \
ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09    !         |      \ /             \  /
ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09    !        /         \             / \
GROUP                        ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
ATOM H1A   HGA2      0.09    !     C2              C5------C6
ATOM H1B   HGA2      0.09    !    / \             /         \
GROUP                        ! H2B   \           /           H6
ATOM C2    CRL2     -0.18    !        \         /
ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09    !         |       |
GROUP                        !         |       H4B
ATOM C20   CTL1     -0.09    !         |
ATOM H20   HAL1      0.09    !    BGLC-2O1
GROUP                        !
ATOM C21   CTL3     -0.27    !
ATOM H21A  HAL3      0.09    !
ATOM H21B  HAL3      0.09    !
ATOM H21C  HAL3      0.09    !
GROUP                        !
ATOM C22   CTL2     -0.18    !
ATOM H22A  HAL2      0.09    !
ATOM H22B  HAL2      0.09    !
GROUP                        !
ATOM C23   CTL2     -0.18    !
ATOM H23A  HAL2      0.09    !
ATOM H23B  HAL2      0.09    !
GROUP                        !
ATOM C24   CTL1     -0.09    !
ATOM H24   HAL1      0.09    !
GROUP                        !
ATOM C25   CTL1     -0.09    !
ATOM H25   HAL1      0.09    !
GROUP                        !
ATOM C26   CTL3     -0.27    !
ATOM H26A  HAL3      0.09    !
ATOM H26B  HAL3      0.09    !
ATOM H26C  HAL3      0.09    !
GROUP                        !
ATOM C27   CTL3     -0.27    !
ATOM H27A  HAL3      0.09    !
ATOM H27B  HAL3      0.09    !
ATOM H27C  HAL3      0.09    !
GROUP                        !
ATOM C28   CTL2     -0.18    !
ATOM H28A  HAL2      0.09    !
ATOM H28B  HAL2      0.09    !
GROUP                        !
ATOM C29   CTL3     -0.27    !
ATOM H29A  HAL3      0.09    !
ATOM H29B  HAL3      0.09    !
ATOM H29C  HAL3      0.09    !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6

BOND 2O6 3C1
DOUBLE  3C1  3O1
BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
IMPR 3C1 3O1 2O6 3C2

ACCEPTOR 3O1 3C1

!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 C29
BOND C29 H29A C29 H29B C29 H29C

!IC table by CHARMM ic generate
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1     2H1        1.4070  105.81  119.72  109.60   1.1125
IC 2O1      2O5      *2C1     2C2        1.4070  111.47  115.62  107.66   1.5154
IC 2O2      2C3      *2C2     2H2        1.4313  111.09 -117.94  108.24   1.1179
IC 2O2      2C1      *2C2     2C3        1.4313  111.99 -124.11  110.06   1.5144
IC 2O3      2C4      *2C3     2H3        1.4264  111.34  118.09  108.42   1.1181
IC 2O3      2C2      *2C3     2C4        1.4264  111.39  123.80  109.78   1.5125
IC 2O4      2C5      *2C4     2H4        1.4202  110.64 -118.25  108.42   1.1168
IC 2O4      2C3      *2C4     2C5        1.4202  111.14 -122.82  109.91   1.5212
IC 2C6      2O5      *2C5     2H5        1.5197  109.10  118.96  109.44   1.1151
IC 2C6      2C4      *2C5     2O5        1.5197  112.58  120.77  108.37   1.4374
IC 2O6      2H62     *2C6     2H61       1.4297  107.88 -119.65  106.57   1.1164
IC 2O6      2C5      *2C6     2H62       1.4297  112.49 -118.91  107.95   1.1139
IC 2O5      2C1      2C2      2C3        1.4333  107.66   59.42  110.06   1.5144
IC 2C1      2C2      2C3      2C4        1.5154  110.06  -55.28  109.78   1.5125
IC 2C2      2C3      2C4      2C5        1.5144  109.78   54.21  109.91   1.5212
IC 2C3      2C4      2C5      2O5        1.5125  109.91  -57.77  108.37   1.4374
IC 2C4      2C5      2O5      2C1        1.5212  108.37   64.85  111.87   1.4333
IC 2C5      2O5      2C1      2C2        1.4374  111.87  -65.45  107.66   1.5154
IC 2C4      2C5      2C6      2O6        1.5212  112.58  172.99  112.49   1.4297
IC 2C1      2C2      2O2      2HO2       1.5154  111.99   58.58  108.11   0.9659
IC 2C2      2C3      2O3      2HO3       1.5144  111.39  -44.89  106.70   0.9672
IC 2C3      2C4      2O4      2HO4       1.5125  111.14   43.78  106.68   0.9669
IC 2C5      2C6      2O6      3C1        1.5197  112.49   75.08  115.94   1.3273
IC 2C6      2O6      3C1      3C2        1.4297  115.94  174.68  108.93   1.5278
IC 3C2      2O6      *3C1     3O1        1.5278  108.93 -179.43  125.81   1.2167
IC 2O6      3C1      3C2      3C3        1.3273  108.93 -168.58  111.94   1.5442
IC 3C3      3C1      *3C2     3H2A       1.5442  111.94 -122.09  108.47   1.1087
IC 3H2A     3C1      *3C2     3H2B       1.1087  108.47 -117.52  107.61   1.1104
IC 3C1      3C2      3C3      3C4        1.5278  111.94  169.88  112.48   1.5342
IC 3C4      3C2      *3C3     3H3A       1.5342  112.48 -119.79  109.42   1.1156
IC 3H3A     3C2      *3C3     3H3B       1.1156  109.42 -117.68  110.02   1.1133
IC 3C2      3C3      3C4      3C5        1.5442  112.48 -176.10  112.20   1.5344
IC 3C5      3C3      *3C4     3H4A       1.5344  112.20 -122.07  109.86   1.1126
IC 3H4A     3C3      *3C4     3H4B       1.1126  109.86 -117.74  108.79   1.1139
IC 3C3      3C4      3C5      3C6        1.5342  112.20  173.24  113.00   1.5345
IC 3C6      3C4      *3C5     3H5A       1.5345  113.00 -120.45  108.72   1.1139
IC 3H5A     3C4      *3C5     3H5B       1.1139  108.72 -117.24  109.46   1.1127
IC 3C4      3C5      3C6      3C7        1.5344  113.00 -177.05  112.13   1.5345
IC 3C7      3C5      *3C6     3H6A       1.5345  112.13 -121.87  109.57   1.1125
IC 3H6A     3C5      *3C6     3H6B       1.1125  109.57 -117.59  108.80   1.1135
IC 3C5      3C6      3C7      3C8        1.5345  112.13  175.51  113.20   1.5347
IC 3C8      3C6      *3C7     3H7A       1.5347  113.20 -120.76  108.75   1.1140
IC 3H7A     3C6      *3C7     3H7B       1.1140  108.75 -117.23  109.27   1.1131
IC 3C6      3C7      3C8      3C9        1.5345  113.20 -178.12  111.94   1.5346
IC 3C9      3C7      *3C8     3H8A       1.5346  111.94 -121.55  109.49   1.1127
IC 3H8A     3C7      *3C8     3H8B       1.1127  109.49 -117.77  109.01   1.1134
IC 3C7      3C8      3C9      3C10       1.5347  111.94  177.31  113.34   1.5348
IC 3C10     3C8      *3C9     3H9A       1.5348  113.34 -121.08  108.79   1.1137
IC 3H9A     3C8      *3C9     3H9B       1.1137  108.79 -117.08  109.06   1.1131
IC 3C8      3C9      3C10     3C11       1.5346  113.34 -178.87  112.02   1.5349
IC 3C11     3C9      *3C10    3H10A      1.5349  112.02 -121.40  109.40   1.1128
IC 3H10A    3C9      *3C10    3H10B      1.1128  109.40 -117.77  109.14   1.1132
IC 3C9      3C10     3C11     3C12       1.5348  112.02  178.47  113.20   1.5347
IC 3C12     3C10     *3C11    3H11A      1.5347  113.20 -121.18  108.84   1.1134
IC 3H11A    3C10     *3C11    3H11B      1.1134  108.84 -117.12  109.01   1.1132
IC 3C10     3C11     3C12     3C13       1.5349  113.20 -178.92  112.25   1.5352
IC 3C13     3C11     *3C12    3H12A      1.5352  112.25 -121.38  109.25   1.1131
IC 3H12A    3C11     *3C12    3H12B      1.1131  109.25 -117.66  109.08   1.1134
IC 3C11     3C12     3C13     3C14       1.5347  112.25  178.84  112.96   1.5349
IC 3C14     3C12     *3C13    3H13A      1.5349  112.96 -121.19  108.91   1.1134
IC 3H13A    3C12     *3C13    3H13B      1.1134  108.91 -117.25  109.10   1.1132
IC 3C12     3C13     3C14     3C15       1.5352  112.96 -178.81  112.53   1.5344
IC 3C15     3C13     *3C14    3H14A      1.5344  112.53 -121.36  109.23   1.1132
IC 3H14A    3C13     *3C14    3H14B      1.1132  109.23 -117.58  109.09   1.1133
IC 3C13     3C14     3C15     3C16       1.5349  112.53  179.43  113.47   1.5310
IC 3C16     3C14     *3C15    3H15A      1.5310  113.47 -121.62  108.63   1.1142
IC 3H15A    3C14     *3C15    3H15B      1.1142  108.63 -116.64  108.71   1.1141
IC 3C14     3C15     3C16     3H16A      1.5344  113.47  -59.78  110.45   1.1113
IC 3H16A    3C15     *3C16    3H16B      1.1113  110.45  119.91  110.50   1.1112
IC 3H16A    3C15     *3C16    3H16C      1.1113  110.45 -120.03  110.56   1.1113
IC 2O5      2C1      2O1      C1         1.4333  111.47  -56.82  138.18   3.7631
IC 2C1      2O1      C1       C2         1.4070  138.18  150.75   20.82   1.5366
IC C1       C2       C3       C4         1.5366  111.68   53.51  110.11   1.5469
IC C4       C2       *C3      2O1        1.5469  110.11  120.38  107.62   1.4243
IC 2O1      C2       *C3      H3         1.4243  107.62  119.55  108.35   1.1151
IC C2       C3       C4       C5         1.5360  110.11  -52.38  113.44   1.5173
IC C5       C3       *C4      H4A        1.5173  113.44  121.83  107.62   1.1109
IC H4A      C3       *C4      H4B        1.1109  107.62  114.64  108.54   1.1105
IC C3       C4       C5       C10        1.5469  113.44   52.48  115.10   1.5423
IC C10      C4       *C5      C6         1.5423  115.10 -177.00  121.69   1.3441
IC C4       C5       C6       C7         1.5173  121.69 -177.24  123.89   1.5031
IC C7       C5       *C6      H6         1.5031  123.89  175.60  119.56   1.1000
IC C5       C6       C7       C8         1.3441  123.89   13.77  112.52   1.5533
IC C8       C6       *C7      H7A        1.5533  112.52  121.29  110.46   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.46  118.07  109.40   1.1118
IC C6       C7       C8       C14        1.5031  112.52 -166.81  110.39   1.5235
IC C14      C7       *C8      C9         1.5235  110.39  121.62  110.68   1.5338
IC C9       C7       *C8      H8         1.5338  110.68  119.12  107.55   1.1120
IC C7       C8       C14      C13        1.5533  110.39  179.46  115.24   1.5287
IC C13      C8       *C14     C15        1.5287  115.24  126.54  117.76   1.5379
IC C13      C8       *C14     H14        1.5287  115.24 -116.42  105.87   1.1207
IC C8       C14      C15      C16        1.5235  117.76 -163.46  103.54   1.5363
IC C16      C14      *C15     H15A       1.5363  103.54  117.44  109.48   1.1114
IC H15A     C14      *C15     H15B       1.1114  109.48  121.17  112.16   1.1082
IC C14      C15      C16      C17        1.5379  103.54    9.19  107.08   1.5654
IC C17      C15      *C16     H16A       1.5654  107.08  119.52  108.96   1.1109
IC H16A     C15      *C16     H16B       1.1109  108.96  120.23  111.51   1.1093
IC C13      C16      *C17     C20        1.5479  104.84  131.32  112.33   1.5406
IC C13      C16      *C17     H17        1.5479  104.84 -111.89  106.37   1.1158
IC C17      C14      *C13     C12        1.5479  100.67  123.24  106.54   1.5435
IC C12      C14      *C13     C18        1.5435  106.54  122.40  110.59   1.5525
IC C14      C13      C18      H18A       1.5287  110.59   61.71  111.51   1.1078
IC H18A     C13      *C18     H18B       1.1078  111.51  120.22  110.30   1.1084
IC H18A     C13      *C18     H18C       1.1078  111.51 -120.75  111.57   1.1063
IC C14      C13      C12      C11        1.5287  106.54   57.44  111.18   1.5422
IC C11      C13      *C12     H12A       1.5422  111.18  121.09  111.61   1.1059
IC H12A     C13      *C12     H12B       1.1059  111.61  118.97  108.79   1.1117
IC C9       C12      *C11     H11A       1.5595  113.64  121.98  106.91   1.1088
IC H11A     C12      *C11     H11B       1.1088  106.91  115.64  108.67   1.1101
IC C10      C8       *C9      H9         1.5547  112.47 -114.74  104.68   1.1189
IC C9       C5       *C10     C19        1.5547  112.09 -120.10  108.02   1.5527
IC C19      C5       *C10     C1         1.5527  108.02 -119.50  108.47   1.5564
IC C5       C10      C19      H19A       1.5423  108.02 -171.69  110.68   1.1082
IC H19A     C10      *C19     H19B       1.1082  110.68  118.43  111.92   1.1079
IC H19A     C10      *C19     H19C       1.1082  110.68 -120.69  110.92   1.1090
IC C2       C10      *C1      H1A        1.5366  114.44  121.86  109.18   1.1106
IC C2       C10      *C1      H1B        1.5366  114.44 -121.13  108.71   1.1131
IC C1       C3       *C2      H2A        1.5366  111.68  121.80  109.08   1.1117
IC H2A      C3       *C2      H2B        1.1117  109.08  117.07  108.80   1.1116
IC C16      C17      C20      C22        1.5654  112.33   55.34  112.12   1.5548
IC C22      C17      *C20     C21        1.5548  112.12  123.31  110.74   1.5442
IC C21      C17      *C20     H20        1.5442  110.74  118.89  108.76   1.1146
IC C17      C20      C21      H21A       1.5406  110.74   67.79  110.76   1.1067
IC H21A     C20      *C21     H21B       1.1067  110.76 -121.40  110.53   1.1099
IC H21A     C20      *C21     H21C       1.1067  110.76  118.14  111.11   1.1080
IC C17      C20      C22      C23        1.5406  112.12 -170.54  113.96   1.5435
IC C23      C20      *C22     H22A       1.5435  113.96  119.39  109.86   1.1113
IC H22A     C20      *C22     H22B       1.1113  109.86  117.53  108.32   1.1103
IC C20      C22      C23      C24        1.5548  113.96  171.46  114.28   1.5546
IC C24      C22      *C23     H23A       1.5546  114.28  121.88  109.84   1.1098
IC H23A     C22      *C23     H23B       1.1098  109.84  116.68  107.07   1.1102
IC C22      C23      C24      C25        1.5435  114.28 -164.43  113.46   1.5329
IC C25      C23      *C24     C28        1.5329  113.46 -128.19  110.60   1.5543
IC C28      C23      *C24     H24        1.5543  110.60 -115.07  106.74   1.1167
IC C23      C24      C25      C26        1.5546  113.46  -54.75  111.67   1.5414
IC C26      C24      *C25     C27        1.5414  111.67  124.43  110.19   1.5427
IC C26      C24      *C25     H25        1.5414  111.67 -119.16  108.65   1.1145
IC C24      C25      C26      H26A       1.5329  111.67  -56.94  110.89   1.1094
IC H26A     C25      *C26     H26B       1.1094  110.89  121.11  110.97   1.1095
IC H26A     C25      *C26     H26C       1.1094  110.89 -119.62  109.85   1.1106
IC C24      C25      C27      H27A       1.5329  110.19  -66.78  111.34   1.1085
IC H27A     C25      *C27     H27B       1.1085  111.34  121.06  110.46   1.1103
IC H27A     C25      *C27     H27C       1.1085  111.34 -119.41  109.85   1.1106
IC C23      C24      C28      C29        1.5546  110.60 -172.53  114.81   1.5350
IC C29      C24      *C28     H28A       1.5350  114.81 -123.73  109.33   1.1111
IC H28A     C24      *C28     H28B       1.1111  109.33 -116.20  108.22   1.1121
IC C24      C28      C29      H29A       1.5543  114.81  172.56  110.17   1.1113
IC H29A     C28      *C29     H29B       1.1113  110.17 -119.71  110.53   1.1110
IC H29A     C28      *C29     H29C       1.1113  110.17  119.51  111.23   1.1100

RESI PGCAMP          0.000  ! 16:0 palmitoyl campesteryl glucoside
GROU                        ! BGLC
ATOM 2C1   CC3162    0.290  !
ATOM 2H1   HCA1      0.090  !
ATOM 2O1   OC301    -0.360  !
ATOM 2C5   CC3163    0.110  !
ATOM 2H5   HCA1      0.090  !
ATOM 2O5   OC3C61   -0.400  !
ATOM C3    CRL1      0.090  ! 
ATOM H3    HGA1      0.090  !
GROU                        !
ATOM 2C2   CC3161    0.140  !
ATOM 2H2   HCA1      0.090  !
ATOM 2O2   OC311    -0.650  !
ATOM 2HO2  HCP1      0.420  !
GROU                        !
ATOM 2C3   CC3161    0.140  !
ATOM 2H3   HCA1      0.090  !
ATOM 2O3   OC311    -0.650  !
ATOM 2HO3  HCP1      0.420  !
GROU
ATOM 2C4   CC3161    0.140
ATOM 2H4   HCA1      0.090
ATOM 2O4   OC311    -0.650
ATOM 2HO4  HCP1      0.420
GROU
ATOM 2C6   CC321     0.080  !
ATOM 2H61  HCA2      0.090  !
ATOM 2H62  HCA2      0.090  !
ATOM 2O6   OSL      -0.490  !
ATOM 3C1   CL        0.90   !           O1=C1
ATOM 3O1   OBL      -0.63   !               |
ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
ATOM 3H2A  HAL2      0.09   !               |
ATOM 3H2B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
ATOM 3H3A  HAL2      0.09   !               |
ATOM 3H3B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
ATOM 3H4A  HAL2      0.09   !               |
ATOM 3H4B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
ATOM 3H5A  HAL2      0.09   !               |
ATOM 3H5B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
ATOM 3H6A  HAL2      0.09   !               |
ATOM 3H6B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
ATOM 3H7A  HAL2      0.09   !               |
ATOM 3H7B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
ATOM 3H8A  HAL2      0.09   !               |
ATOM 3H8B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
ATOM 3H9A  HAL2      0.09   !               |
ATOM 3H9B  HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
ATOM 3H10A HAL2      0.09   !               |
ATOM 3H10B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
ATOM 3H11A HAL2      0.09   !               |
ATOM 3H11B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
ATOM 3H12A HAL2      0.09   !               |
ATOM 3H12B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
ATOM 3H13A HAL2      0.09   !               |
ATOM 3H13B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
ATOM 3H14A HAL2      0.09   !               |
ATOM 3H14B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
ATOM 3H15A HAL2      0.09   !               |
ATOM 3H15B HAL2      0.09   !               |
GROUP                       !               |
ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
ATOM 3H16A HAL3      0.09   !               |
ATOM 3H16B HAL3      0.09   !             H16C
ATOM 3H16C HAL3      0.09   !
!
GROUP                        !
ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
ATOM H4A   HGA2      0.09    !                      \ /         \ /
ATOM H4B   HGA2      0.09    !                       C26         C27
GROUP                        !                      / \         / \
ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
ATOM C6    CEL1     -0.15    !                          \  |  /
ATOM H6    HEL1      0.15    !                           \ | /
GROUP                        !                            \|/
ATOM C7    CRL2     -0.18    !                             C25
ATOM H7A   HGA2      0.09    !                             |
ATOM H7B   HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C8    CRL1     -0.09    !                             |           
ATOM H8    HGA1      0.09    !                             |       H28B
GROUP                        !                             |       |
ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
ATOM H14   HGA1      0.09    !                             |       |
GROUP                        !                             |       H28A
ATOM C15   CRL2     -0.18    !                             |
ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
ATOM H15B  HGA2      0.09    !                             |
GROUP                        !                             |
ATOM C16   CRL2     -0.18    !                             |
ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
ATOM H16B  HGA2      0.09    !                             |
GROUP                        !                     H21A    |
ATOM C17   CRL1     -0.09    !                     |       |
ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
GROUP                        !                     |       |
ATOM C13   CRL1      0.00    !                     H21C    |
GROUP                        !                             |
ATOM C18   CTL3     -0.27    !                       H18C  |
ATOM H18A  HAL3      0.09    !                       |     |       H16B
ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
GROUP                        !                  H18A   \   |\      |
ATOM C12   CRL2     -0.18    !                          \  | H17   |
ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
ATOM H12B  HGA2      0.09    !                    \       \|       |/
GROUP                        !               H12A--C12-----C13     C15--H15A
ATOM C11   CRL2     -0.18    !                    /         \     /
ATOM H11A  HGA2      0.09    !             H11B  /           \   /
ATOM H11B  HGA2      0.09    !                \ /             \ /
GROUP                        !           H11A--C11             C14--H14
ATOM C9    CRL1     -0.09    !                  \             /
ATOM H9    HGA1      0.09    !           H19C    \       H8  /
GROUP                        !            |       \       \ /
ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
GROUP                        !              \     / \       \
ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
ATOM H19A  HAL3      0.09    !         |      \ /             \  /
ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
ATOM H19C  HAL3      0.09    !        /         \             / \
GROUP                        ! H2A   /           \           /   H7B
ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
ATOM H1A   HGA2      0.09    !     C2              C5------C6
ATOM H1B   HGA2      0.09    !    / \             /         \
GROUP                        ! H2B   \           /           H6
ATOM C2    CRL2     -0.18    !        \         /
ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
ATOM H2B   HGA2      0.09    !         |       |
GROUP                        !         |       H4B
ATOM C20   CTL1     -0.09    !         |
ATOM H20   HAL1      0.09    !    BGLC-2O1
GROUP                        !
ATOM C21   CTL3     -0.27    !
ATOM H21A  HAL3      0.09    !
ATOM H21B  HAL3      0.09    !
ATOM H21C  HAL3      0.09    !
GROUP                        !
ATOM C22   CTL2     -0.18    !
ATOM H22A  HAL2      0.09    !
ATOM H22B  HAL2      0.09    !
GROUP                        !
ATOM C23   CTL2     -0.18    !
ATOM H23A  HAL2      0.09    !
ATOM H23B  HAL2      0.09    !
GROUP                        !
ATOM C24   CTL1     -0.09    !
ATOM H24   HAL1      0.09    !
GROUP                        !
ATOM C25   CTL1     -0.09    !
ATOM H25   HAL1      0.09    !
GROUP                        !
ATOM C26   CTL3     -0.27    !
ATOM H26A  HAL3      0.09    !
ATOM H26B  HAL3      0.09    !
ATOM H26C  HAL3      0.09    !
GROUP                        !
ATOM C27   CTL3     -0.27    !
ATOM H27A  HAL3      0.09    !
ATOM H27B  HAL3      0.09    !
ATOM H27C  HAL3      0.09    !
GROUP                        !
ATOM C28   CTL3     -0.27    !
ATOM H28A  HAL3      0.09    !
ATOM H28B  HAL3      0.09    !
ATOM H28C  HAL3      0.09    !

!
BOND 2C1   2O1        2C1   2H1
BOND 2C1   2O5        2C1   2C2
BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3        
BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4        
BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5        
BOND 2C5   2H5        2C5   2O5        2C5   2C6        
BOND 2C6   2H61       2C6   2H62       2C6   2O6

BOND 2O6 3C1
DOUBLE  3C1  3O1
BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
IMPR 3C1 3O1 2O6 3C2

ACCEPTOR 3O1 3C1
!
BOND C3 2O1 C3 H3
BOND C3 C2 C2 H2A C2 H2B
BOND C2 C1 C1 H1A C1 H1B
BOND C3 C4 C4 H4A C4 H4B
BOND C4 C5
BOND C5 C10
BOND C10 C1
BOND C10 C19 C19 H19A C19 H19B C19 H19C
DOUBLE C5 C6
BOND C6 H6
BOND C6 C7 C7 H7A C7 H7B
BOND C7 C8 C8 H8
BOND C8 C9 C9 H9
BOND C9 C10
BOND C8 C14 C14 H14
BOND C14 C13
BOND C13 C12 C12 H12A C12 H12B
BOND C12 C11 C11 H11A C11 H11B
BOND C11 C9
BOND C13 C18 C18 H18A C18 H18B C18 H18C
BOND C14 C15 C15 H15A C15 H15B
BOND C15 C16 C16 H16A C16 H16B
BOND C16 C17 C17 H17
BOND C17 C13
BOND C17 C20 C20 H20
BOND C20 C21 C21 H21A C21 H21B C21 H21C
BOND C20 C22 C22 H22A C22 H22B
BOND C22 C23 C23 H23A C23 H23B
BOND C23 C24 C24 H24 C24 C28
BOND C24 C25 C25 H25
BOND C25 C26 C26 H26A C26 H26B C26 H26C
BOND C25 C27 C27 H27A C27 H27B C27 H27C
BOND C28 H28A C28 H28B C28 H28C

!IC table by CHARMM ic generate
!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
IC 2O1      2C2      *2C1     2H1        1.4081  105.94  119.70  109.70   1.1126
IC 2O1      2O5      *2C1     2C2        1.4081  111.59  115.71  107.43   1.5153
IC 2O2      2C3      *2C2     2H2        1.4311  111.09 -117.96  108.21   1.1180
IC 2O2      2C1      *2C2     2C3        1.4311  111.92 -124.07  110.09   1.5154
IC 2O3      2C4      *2C3     2H3        1.4265  111.26  117.96  108.34   1.1180
IC 2O3      2C2      *2C3     2C4        1.4265  111.37  123.92  110.13   1.5136
IC 2O4      2C5      *2C4     2H4        1.4207  110.62 -118.26  108.28   1.1169
IC 2O4      2C3      *2C4     2C5        1.4207  111.06 -122.85  110.07   1.5215
IC 2C6      2O5      *2C5     2H5        1.5134  108.13  117.49  109.70   1.1170
IC 2C6      2C4      *2C5     2O5        1.5134  113.26  120.21  108.72   1.4397
IC 2O6      2H62     *2C6     2H61       1.4290  109.32 -117.58  107.85   1.1139
IC 2O6      2C5      *2C6     2H62       1.4290  111.28 -121.36  110.08   1.1132
IC 2O5      2C1      2C2      2C3        1.4333  107.43   59.78  110.09   1.5154
IC 2C1      2C2      2C3      2C4        1.5153  110.09  -55.03  110.13   1.5136
IC 2C2      2C3      2C4      2C5        1.5154  110.13   53.14  110.07   1.5215
IC 2C3      2C4      2C5      2O5        1.5136  110.07  -56.65  108.72   1.4397
IC 2C4      2C5      2O5      2C1        1.5215  108.72   64.59  111.89   1.4333
IC 2C5      2O5      2C1      2C2        1.4397  111.89  -65.79  107.43   1.5153
IC 2C4      2C5      2C6      2O6        1.5215  113.26 -179.49  111.28   1.4290
IC 2C1      2C2      2O2      2HO2       1.5153  111.92   58.40  108.23   0.9665
IC 2C2      2C3      2O3      2HO3       1.5154  111.37  -45.84  106.80   0.9671
IC 2C3      2C4      2O4      2HO4       1.5136  111.06   47.66  106.88   0.9667
IC 2C5      2C6      2O6      3C1        1.5204  113.19   76.33  115.99   1.3285
IC 2C6      2O6      3C1      3C2        1.4296  115.99  168.17  108.74   1.5289
IC 3C2      2O6      *3C1     3O1        1.5289  108.74 -178.93  125.84   1.2161
IC 2O6      3C1      3C2      3C3        1.3285  108.74 -174.20  112.61   1.5456
IC 3C3      3C1      *3C2     3H2A       1.5456  112.61 -122.93  108.80   1.1082
IC 3H2A     3C1      *3C2     3H2B       1.1082  108.80 -117.08  106.96   1.1108
IC 3C1      3C2      3C3      3C4        1.5289  112.61  162.24  112.17   1.5345
IC 3C4      3C2      *3C3     3H3A       1.5345  112.17 -119.22  109.83   1.1157
IC 3H3A     3C2      *3C3     3H3B       1.1157  109.83 -117.99  109.97   1.1128
IC 3C2      3C3      3C4      3C5        1.5456  112.17 -179.25  112.67   1.5351
IC 3C5      3C3      *3C4     3H4A       1.5351  112.67 -122.27  109.87   1.1125
IC 3H4A     3C3      *3C4     3H4B       1.1125  109.87 -117.43  108.48   1.1139
IC 3C3      3C4      3C5      3C6        1.5345  112.67  169.13  112.61   1.5351
IC 3C6      3C4      *3C5     3H5A       1.5351  112.61 -120.43  109.05   1.1139
IC 3H5A     3C4      *3C5     3H5B       1.1139  109.05 -117.45  109.25   1.1127
IC 3C4      3C5      3C6      3C7        1.5351  112.61  177.74  112.78   1.5350
IC 3C7      3C5      *3C6     3H6A       1.5350  112.78 -121.68  109.50   1.1129
IC 3H6A     3C5      *3C6     3H6B       1.1129  109.50 -117.40  108.70   1.1136
IC 3C5      3C6      3C7      3C8        1.5351  112.78  173.60  112.61   1.5350
IC 3C8      3C6      *3C7     3H7A       1.5350  112.61 -120.95  109.29   1.1132
IC 3H7A     3C6      *3C7     3H7B       1.1132  109.29 -117.44  109.00   1.1129
IC 3C6      3C7      3C8      3C9        1.5350  112.61  175.59  112.78   1.5351
IC 3C9      3C7      *3C8     3H8A       1.5351  112.78 -121.18  109.23   1.1131
IC 3H8A     3C7      *3C8     3H8B       1.1131  109.23 -117.39  108.90   1.1134
IC 3C7      3C8      3C9      3C10       1.5350  112.78  175.58  112.59   1.5350
IC 3C10     3C8      *3C9     3H9A       1.5350  112.59 -121.18  109.34   1.1129
IC 3H9A     3C8      *3C9     3H9B       1.1129  109.34 -117.49  108.89   1.1134
IC 3C8      3C9      3C10     3C11       1.5351  112.59  174.67  112.82   1.5349
IC 3C11     3C9      *3C10    3H10A      1.5349  112.82 -120.94  109.04   1.1130
IC 3H10A    3C9      *3C10    3H10B      1.1130  109.04 -117.37  109.07   1.1132
IC 3C9      3C10     3C11     3C12       1.5350  112.82  178.04  112.62   1.5351
IC 3C12     3C10     *3C11    3H11A      1.5351  112.62 -121.42  109.32   1.1127
IC 3H11A    3C10     *3C11    3H11B      1.1127  109.32 -117.44  108.87   1.1134
IC 3C10     3C11     3C12     3C13       1.5349  112.62  175.31  112.74   1.5351
IC 3C13     3C11     *3C12    3H12A      1.5351  112.74 -121.00  109.01   1.1132
IC 3H12A    3C11     *3C12    3H12B      1.1132  109.01 -117.37  109.08   1.1132
IC 3C11     3C12     3C13     3C14       1.5351  112.74  178.87  112.67   1.5352
IC 3C14     3C12     *3C13    3H13A      1.5352  112.67 -121.43  109.23   1.1131
IC 3H13A    3C12     *3C13    3H13B      1.1131  109.23 -117.44  108.94   1.1133
IC 3C12     3C13     3C14     3C15       1.5351  112.67  177.62  112.73   1.5344
IC 3C15     3C13     *3C14    3H14A      1.5344  112.73 -121.25  109.16   1.1132
IC 3H14A    3C13     *3C14    3H14B      1.1132  109.16 -117.37  109.06   1.1130
IC 3C13     3C14     3C15     3C16       1.5352  112.73  178.91  113.43   1.5311
IC 3C16     3C14     *3C15    3H15A      1.5311  113.43 -121.72  108.80   1.1140
IC 3H15A    3C14     *3C15    3H15B      1.1140  108.80 -116.66  108.67   1.1140
IC 3C14     3C15     3C16     3H16A      1.5344  113.43  -60.59  110.45   1.1112
IC 3H16A    3C15     *3C16    3H16B      1.1112  110.45  119.92  110.52   1.1113
IC 3H16A    3C15     *3C16    3H16C      1.1112  110.45 -120.01  110.58   1.1113
IC 2O5      2C1      2O1      C1         1.4341  111.52  -58.57  137.88   3.7616
IC 2C1      2O1      C1       C2         1.4070  137.88  148.30   20.85   1.5363
IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
IC C4       C2       *C3      2O1        1.5453  109.65  120.63  107.90   1.4244
IC 2O1      C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095

end

read param card flex @app
* cholesterol parameters
*

BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
!
! added from par_all35_lipid_jbl.prm by jbl
CEL1  CTL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
! added for new mixing rule for decalin/heptane by jbl
! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
CTL1  CRL1  222.500     1.500   ! alkanes, 3/92
CRL1  CRL1  222.500     1.500   ! alkanes, 3/92
CRL1  CTL2  222.500     1.538   ! alkanes, 3/92
CRL1  CRL2  222.500     1.538   ! alkanes, 3/92
CTL1  CRL2  222.500     1.538   ! alkanes, 3/92
CRL2  CRL2  222.500     1.530   ! alkanes, 3/92
CTL2  CRL2  222.500     1.530   ! alkanes, 3/92
CRL1  HGA1  309.00      1.111   ! alkanes, 3/92
CRL2  HGA2  309.00      1.111   ! alkanes, 4/98
OHL   CRL1  428.0       1.420   !  glycerol
CRL1  CTL3  222.500     1.538   ! alkanes, 3/92
CEL1  CRL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
CEL1  CRL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
! Added for ergosterol (bjr 3/12)
! CEL1  CTL1  240.000     1.502   ! butene, yin,adm jr., 12/95
! for CHSD; added by Seonghoon, Im lab.
CRL1  OSL   340.00      1.430   ! From CG311  OG302
! for steryl glycoside
CRL1     OC301     360.00     1.4150 ! from CG311  OG301

ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
!
!
! Added from par_al35_lipid.prm by jbl

CTL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
CTL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
CEL1 CEL1 CTL1   48.00     123.50   ! from CEL1 CEL1 CTL1
CTL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL3 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
OHL  CTL1 CTL3   75.700    110.10   ! glycerol
! added for new mixing rule for decalin/heptane by jbl
! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
HOL  OHL  CRL1   57.500    106.00   ! glycerol
OHL  CRL1 CRL2   75.700    110.10   ! glycerol
OHL  CRL1 HGA1   45.900    108.89   ! glycerol
HAL3 CTL3 CRL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
CRL1 CRL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
CRL2 CRL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
HEL1 CEL1 CRL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
HGA2 CRL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
HAL2 CRL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
HGA2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
CRL1 CRL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
CEL1 CEL1 CRL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
CEL1 CEL1 CRL1   48.00     123.50   ! from CEL1 CEL1 CTL1
CRL1 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL1 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CRL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL3 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CRL2 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
CTL2 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
CRL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
CRL2 CRL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CRL2 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
HGA1 CRL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
HGA1 CRL1 CRL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
CRL1 CRL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CRL1 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
CRL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
HAL2 CTL2 CRL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
HGA2 CRL2 CRL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
CRL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CRL1 CRL2 CRL2   58.350    113.50   11.16   2.561  ! glycerol
CRL1 CEL1 CRL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
CRL1 CRL1 CRL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
CTL1 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
HGA1 CRL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
HGA1 CRL1 CRL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
CTL1 CRL1 CRL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
HAL1 CTL1 CRL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
CRL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
CRL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
CEL2 CEL1 CRL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CRL2 CRL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CTL2 CRL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CRL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CRL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CRL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
CTL1 CRL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
CRL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
CTL1 CEL1 CRL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
CRL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
HGA2 CRL2 HGA2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
HGA2 CRL2 CRL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
HGA1 CRL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
CRL2 CRL2 CRL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
!Angles appended for ergosterol (bjr)
CEL1 CEL1 CEL1    48.00    123.50   ! From CEL1 CEL1 CTL1
CRL1 CEL1 CRL1    50.00    113.00   ! From CTL1 CEL1 CTL2
CEL1 CRL1 HGA1    45.00    111.50   ! From HAL2 CTL2 CEL1
HEL1 CEL1 CTL1    40.00    116.00   ! From HAL2 CTL2 CEL1
CTL1 CEL1 CTL1    50.00    113.00   !guess from CTL1 CEL1 CTL2
CEL1 CTL1 HAL1    45.00    111.50   !guess from HAL2 CTL2 CEL1
! for CHSD; added by Seonghoon, Im lab.
HGA1 CRL1 OSL    60.00     109.50   ! From OG302  CG311  HGA1
OSL  CRL1 CRL2  115.00     109.70   ! From CG321  CG311  OG302
CRL1 OSL  CL     40.00     109.60   30.00   2.2651 ! From CG2O2  OG302  CG311
! for Lanosterol
CTL3     CRL1     CTL3   58.350    113.50   11.16   2.561 ! CTL3 CTL1 CTL3 or CG331  CG301  CG331
CTL3     CEL1     CTL3   58.350    113.50   11.16   2.561 ! CTL3 CTL1 CTL3 or CG331  CG301  CG331
! for steryl glycoside
CC3162 OC301 CRL1   95.00    109.70 ! from CG321 OG301 CG321
OC301  CRL1  HGA1   60.00    109.50 ! from OG301  CG311  HGA1   
OC301  CRL1  CRL2   115.00   109.70 ! from CG321 CG311 OG302

DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
!
! added for new mixing rule for decalin/heptane by jbl
! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
CRL1 CRL1 CTL1 CTL2     0.000   3     0.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL3     0.1218  3   180.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL3     0.2175  2   180.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL3     0.2398  1   180.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL2     0.1218  3   180.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL2     0.2175  2   180.00 ! 6/10, jbk
CRL1 CTL1 CTL2 CTL2     0.2398  1   180.00 ! 6/10, jbk
CRL1 CRL2 CEL1 CRL1     0.30    3   180.0  ! torR1
CTL1 CRL2 CEL1 CRL1     0.30    3   180.0  ! torR1
CRL1 CTL2 CEL1 CRL1     0.30    3   180.0  ! torR1
CRL1 CRL2 CEL1 CTL1     0.30    3   180.0  ! torR1
CTL1 CTL2 CEL1 CRL1     0.30    3   180.0  ! torR1
CTL1 CRL2 CEL1 CTL1     0.30    3   180.0  ! torR1
CRL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
X    CRL1 OHL  X        0.14    3     0.00 ! glycerol
X    CRL2 OHL  X        0.14    3     0.00 ! glycerol
CRL2 CEL1 CRL1 CRL1     0.00    3   180.0  ! bR12
CTL2 CEL1 CRL1 CRL1     0.00    3   180.0  ! bR12
CRL2 CEL1 CTL1 CRL1     0.00    3   180.0  ! bR12
CRL2 CEL1 CRL1 CTL1     0.00    3   180.0  ! bR12
CTL2 CEL1 CTL1 CRL1     0.00    3   180.0  ! bR12
CTL2 CEL1 CRL1 CTL1     0.00    3   180.0  ! bR12
CRL2 CEL1 CTL1 CTL1     0.00    3   180.0  ! bR12
CTL2 CEL1 CRL1 CTL3     0.00    3   180.0  ! bR12
CRL2 CEL1 CTL1 CTL3     0.00    3   180.0  ! bR12
CRL2 CEL1 CRL1 CRL2     0.30    3   180.0  ! torR1
CRL2 CEL1 CRL1 CTL2     0.30    3   180.0  ! torR1
CRL2 CEL1 CTL1 CRL2     0.30    3   180.0  ! torR1
CTL2 CEL1 CRL1 CRL2     0.30    3   180.0  ! torR1
CRL2 CEL1 CTL1 CTL2     0.30    3   180.0  ! torR1
CTL2 CEL1 CRL1 CTL2     0.30    3   180.0  ! torR1
CTL2 CEL1 CTL1 CRL2     0.30    3   180.0  ! torR1
CEL1 CEL1 CRL2 HGA2     0.3000  3   180.00 !2-butene, adm jr., 4/04
CEL1 CEL1 CRL2 HAL2     0.3000  3   180.00 !2-butene, adm jr., 4/04
CEL1 CEL1 CTL2 HGA2     0.3000  3   180.00 !2-butene, adm jr., 4/04
CEL1 CEL1 CRL2 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL2 CRL1     1.3000  3   180.0  !
CEL1 CEL1 CTL2 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL2 CRL1     1.3000  3   180.0  !
CEL1 CEL1 CRL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL2 CTL1     1.3000  3   180.0  !
CEL1 CEL1 CRL1 CRL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL1 CRL2     1.3000  3   180.0  !
CEL1 CEL1 CTL1 CRL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL1 CRL2     1.3000  3   180.0  !
CEL1 CEL1 CRL1 CTL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL1 CTL2     1.3000  3   180.0  !
CEL1 CEL1 CRL1 CTL3     0.5000  1   180.0  ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL1 CTL3     1.3000  3   180.0  !
CEL1 CEL1 CRL2 CTL3     0.9000  1   180.00 !2-pentene and 3-heptene
CEL1 CEL1 CRL2 CTL3     0.2000  2   180.00 !2-pentene and 3-heptene
CEL1 CRL2 CRL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CEL1 CRL2 CEL1     1.000   1   180.00 !2,5-diheptane
CEL1 CEL1 CRL2 CEL1     0.100   2     0.00 !2,5-diheptane
CEL1 CEL1 CRL2 CEL1     0.300   3   180.00 !2,5-diheptane
CEL1 CEL1 CRL2 CEL1     0.200   4     0.00 !2,5-diheptane
CEL1 CEL1 CRL1 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL1 CRL1     1.3000  3   180.0  !
CEL1 CEL1 CTL1 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL1 CRL1     1.3000  3   180.0  !
CEL1 CEL1 CRL1 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CRL1 CTL1     1.3000  3   180.0  !
CEL1 CEL1 CRL2 CRL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CRL2 CRL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CRL2 CRL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CRL2 CTL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CRL2 CTL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CRL2 CTL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CTL2 CRL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CTL2 CRL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CEL1 CTL2 CRL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
CEL1 CRL2 CRL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CTL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CTL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CTL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CRL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CRL2 CTL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
CEL1 CTL2 CRL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
X    CRL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
X    CRL1 CRL1 X        0.200   3     0.00 ! alkane, 3/92
X    CRL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
X    CRL1 CRL2 X        0.200   3     0.00 ! alkane, 3/92
X    CTL1 CRL2 X        0.200   3     0.00 ! alkane, 3/92
X    CRL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
X    CTL2 CRL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
X    CRL2 CRL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
X    CRL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
CRL2 CEL1 CRL1 CTL3     0.00    3   180.0  ! bR12
X    CRL1 NH3L X        0.1000  3     0.00 ! for POPS
HEL1 CEL1 CRL2 CRL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
HEL1 CEL1 CTL2 CRL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
HEL1 CEL1 CRL2 CTL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
HEL1 CEL1 CRL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
HEL1 CEL1 CTL2 CRL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
HEL1 CEL1 CRL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
HEL1 CEL1 CRL2 HGA2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
HEL1 CEL1 CTL2 HGA2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
HEL1 CEL1 CRL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
CEL1 CRL2 CEL1 HEL1     0.000   2     0.00 !1,4-dipentene
CEL1 CRL2 CEL1 HEL1     0.000   3     0.00 !1,4-dipentene
CRL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
CEL2 CEL1 CRL2 CRL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 CRL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 CRL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CTL2 CRL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
CEL2 CEL1 CRL2 HGA2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
CEL2 CEL1 CTL2 HGA2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
CEL2 CEL1 CRL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
CEL2 CEL1 CRL2 CEL1     1.200   1   180.00 !1,4-dipentene
CEL2 CEL1 CRL2 CEL1     0.400   2   180.00 !1,4-dipentene
CEL2 CEL1 CRL2 CEL1     1.300   3   180.00 !1,4-dipentene
HGA2 CRL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HAL2 CRL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HGA2 CTL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HGA2 CRL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HGA2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HAL2 CRL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HAL2 CTL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
HEL1 CEL1 CRL2 CRL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
!Dihedrals appended for ergosterol (bjr)
CEL1 CEL1 CTL1 HAL1     0.3000  3   180.00 ! From 2-butene
CEL1 CEL1 CRL1 HGA1     0.3000  3   180.00 ! From CEL1 CEL1 CRL2 HGA2
X CEL1 CTL1 X           0.000   3   180.00 ! from br12
HAL2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
CEL1 CEL1 CTL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL2 CTL1     1.3000  3   180.0  !
CTL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
X CEL1 CRL1 X           0.000   3   180.00 ! from br12
! for CHSD; added by Seonghoon, Im lab.
HGA1 CRL1 OSL  CL       0.0000  3     0.00 ! From HGA1   CG311  OG302  CG2O2
CL   OSL  CRL1 CRL2     0.7000  1   180.00 ! From CG321  CG311  OG302  CG2O2
! for Lanosterol
CRL2     CRL2     CEL1     CRL1      0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
CTL3     CEL1     CTL3     HAL3      0.1600  3     0.00 ! CG331  CG301  CG331  HGA3
! for steryl glycoside
CC3162   OC301    CRL1     HGA1   0.2840  3     0.00 ! from HGA1 CG311 OG301 CG331 
CC3162   OC301    CRL1     CRL2   0.4000  1     0.00 ! from CG331 CG311 OG301 CG331
CC3162   OC301    CRL1     CRL2   0.4900  3     0.00 ! from CG331 CG311 OG301 CG331
HCA1     CC3162   OC301    CRL1   0.2840  3     0.00 ! from HGA1 CG311 OG301 CG331
OC3C61   CC3162   OC301    CRL1   0.5100  1     0.00 ! from OG301 CG301 OG301 CG331
OC3C61   CC3162   OC301    CRL1   0.6700  2     0.00 ! from OG301 CG301 OG301 CG331
OC3C61   CC3162   OC301    CRL1   0.2600  3     0.00 ! from OG301 CG301 OG301 CG331
CC3161   CC3162   OC301    CRL1   0.4000  1     0.00 ! from CG331 CG311 OG301 CG331  
CC3161   CC3162   OC301    CRL1   0.4900  3     0.00 ! from CG331 CG311 OG301 CG331  

NONBONDED nbxmod  5 atom cdiel fshift vatom vdistance vfswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
!
! added for new mixing rule for decalin and heptane by jbl

NBFIX
!               Emin        Rmin
!            (kcal/mol)     (A)
!
! added for new mixing rule for decalin/heptane by jbl
CRL1 HAL2 -0.0321 3.3500
HGA1 HAL2 -0.0359 2.6800
CRL2 HAL2 -0.0415 3.3600
HGA2 HAL2 -0.0317 2.6800
CRL1 HAL1 -0.0293 3.3500
HGA1 HAL1 -0.0329 2.6800
CRL2 HAL1 -0.0379 3.3600
HGA2 HAL1 -0.0289 2.6800
CRL1 CTL1 -0.0275 4.0100
HGA1 CTL1 -0.0308 3.3400
CRL2 CTL1 -0.0355 4.0200
HGA2 CTL1 -0.0271 3.3400

end

return

endif

! Original model of Suits et al., which is used on ANTON as well as
!being suitable for other systems (set chol_model 2 (or anything but 1....))
!
!Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level 
!Organization of Saturated and Polyunsaturated Fatty Acids in a 
!Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry,
!43(49):15318-28, 2004
!

read rtf card @app
* cholesterol residues
*
36  1

RESI CHL1          0.00  !cholesterol (name to avoid conflict with choline)
! atoms names correspond to the correct cholesterol nomenclature
GROUP
ATOM C3   CTL1     0.14  
ATOM H3   HAL1     0.09
ATOM O3   OHL     -0.66
ATOM H3'  HOL      0.43
GROUP
ATOM C4   CTL2    -0.18  
ATOM H4A  HAL2     0.09
ATOM H4B  HAL2     0.09
GROUP
ATOM C5   CEL1     0.00
ATOM C6   CEL1    -0.15
ATOM H6   HEL1     0.15
GROUP
ATOM C7   CTL2    -0.18
ATOM H7A  HAL2     0.09
ATOM H7B  HAL2     0.09
GROUP
ATOM C8   CTL1    -0.09
ATOM H8   HAL1     0.09 
GROUP
ATOM C14  CTL1    -0.09
ATOM H14  HAL1     0.09 
GROUP
ATOM C15  CTL2    -0.18
ATOM H15A HAL2     0.09
ATOM H15B HAL2     0.09
GROUP
ATOM C16  CTL2    -0.18
ATOM H16A HAL2     0.09
ATOM H16B HAL2     0.09
GROUP
ATOM C17  CTL1    -0.09
ATOM H17  HAL1     0.09
GROUP
ATOM C13  CTL1     0.00
GROUP
ATOM C18  CTL3    -0.27  !methyl at c13
ATOM H18A HAL3     0.09
ATOM H18B HAL3     0.09
ATOM H18C HAL3     0.09
GROUP
ATOM C12  CTL2    -0.18
ATOM H12A HAL2     0.09
ATOM H12B HAL2     0.09
GROUP
ATOM C11  CTL2    -0.18
ATOM H11A HAL2     0.09
ATOM H11B HAL2     0.09
GROUP
ATOM C9   CTL1    -0.09
ATOM H9   HAL1     0.09
GROUP
ATOM C10  CTL1     0.00
GROUP
ATOM C19  CTL3    -0.27  !methyl at c10
ATOM H19A HAL3     0.09
ATOM H19B HAL3     0.09
ATOM H19C HAL3     0.09
GROUP
ATOM C1   CTL2    -0.18
ATOM H1A  HAL2     0.09
ATOM H1B  HAL2     0.09
GROUP
ATOM C2   CTL2    -0.18
ATOM H2A  HAL2     0.09
ATOM H2B  HAL2     0.09
GROUP
ATOM C20  CTL2    -0.09
ATOM H20  HAL2     0.09
GROUP
ATOM C21  CTL3    -0.27
ATOM H21A HAL3     0.09
ATOM H21B HAL3     0.09
ATOM H21C HAL3     0.09
GROUP
ATOM C22  CTL2    -0.18
ATOM H22A HAL2     0.09
ATOM H22B HAL2     0.09
GROUP
ATOM C23  CTL2    -0.18
ATOM H23A HAL2     0.09
ATOM H23B HAL2     0.09
GROUP
ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
ATOM H24A HAL2     0.09
ATOM H24B HAL2     0.09
GROUP
ATOM C25  CTL1    -0.09  !c25
ATOM H25  HAL1     0.09
GROUP
ATOM C26  CTL3    -0.27  !terminal methyl, c26
ATOM H26A HAL3     0.09
ATOM H26B HAL3     0.09
ATOM H26C HAL3     0.09
GROUP
ATOM C27  CTL3    -0.27  !terminal methyl, c27
ATOM H27A HAL3     0.09
ATOM H27B HAL3     0.09
ATOM H27C HAL3     0.09

BOND C3   O3   C3   H3   O3   H3'
BOND C3   C2   C2   H2A  C2   H2B
BOND C2   C1   C1   H1A  C1   H1B
BOND C3   C4   C4   H4A  C4   H4B
BOND C4   C5
BOND C5   C10  
BOND C10  C1
BOND C10  C19  C19  H19A C19  H19B C19  H19C
DOUBLE C5   C6   
BOND C6   H6
BOND C6   C7   C7   H7A  C7   H7B
BOND C7   C8   C8   H8
BOND C8   C9   C9   H9
BOND C9   C10
BOND C8   C14  C14  H14
BOND C14  C13
BOND C13  C12  C12  H12A C12  H12B
BOND C12  C11  C11  H11A C11  H11B
BOND C11  C9
BOND C13  C18  C18  H18A C18  H18B C18  H18C
BOND C14  C15  C15  H15A C15  H15B
BOND C15  C16  C16  H16A C16  H16B
BOND C16  C17  C17  H17
BOND C17  C13
BOND C17  C20  C20  H20
BOND C20  C21  C21  H21A C21  H21B C21  H21C
BOND C20  C22  C22  H22A C22  H22B
BOND C22  C23  C23  H23A C23  H23B
BOND C23  C24  C24  H24A C24  H24B
BOND C24  C25  C25  H25
BOND C25  C26  C26  H26A C26  H26B C26  H26C
BOND C25  C27  C27  H27A C27  H27B C27  H27C
!ICs based on CHARMM optimized structure
IC C1   C2   C3   C4    1.5383  110.44   55.92  110.66   1.5367
IC C4   C2   *C3  O3    1.5367  110.66  120.28  109.14   1.4158
IC O3   C2   *C3  H3    1.4158  109.14  118.92  109.40   1.1155
IC C2   C3   O3   H3'   1.5311  109.14  -58.51  105.39   0.9593
IC C2   C3   C4   C5    1.5311  110.66  -55.96  111.70   1.5156
IC C5   C3   *C4  H4A   1.5156  111.70  121.99  109.16   1.1099
IC H4A  C3   *C4  H4B   1.1099  109.16  115.03  107.34   1.1142
IC C3   C4   C5   C10   1.5367  111.70   54.04  115.09   1.5304
IC C10  C4   *C5  C6    1.5304  115.09 -177.32  121.28   1.3432
IC C4   C5   C6   C7    1.5156  121.28 -178.39  123.88   1.5018
IC C7   C5   *C6  H6    1.5018  123.88  177.19  119.54   1.1001
IC C5   C6   C7   C8    1.3432  123.88   14.50  112.36   1.5506
IC C8   C6   *C7  H7A   1.5506  112.36  122.18  110.84   1.1114
IC H7A  C6   *C7  H7B   1.1114  110.84  118.17  109.17   1.1124
IC C6   C7   C8   C14   1.5018  112.36 -165.89  110.02   1.5202
IC C14  C7   *C8  C9    1.5202  110.02  121.07  110.84   1.5327
IC C9   C7   *C8  H8    1.5327  110.84  119.34  108.18   1.1123
IC C7   C8   C14  C13   1.5506  110.02  179.73  115.21   1.5247
IC C13  C8   *C14 C15   1.5247  115.21  126.69  117.86   1.5382
IC C13  C8   *C14 H14   1.5247  115.21 -116.05  105.83   1.1205
IC C8   C14  C15  C16   1.5202  117.86 -163.10  103.40   1.5360
IC C16  C14  *C15 H15A  1.5360  103.40  117.45  109.62   1.1113
IC H15A C14  *C15 H15B  1.1113  109.62  121.32  111.94   1.1082
IC C14  C15  C16  C17   1.5382  103.40    7.85  106.79   1.5620
IC C17  C15  *C16 H16A  1.5620  106.79  118.96  109.25   1.1107
IC H16A C15  *C16 H16B  1.1107  109.25  120.76  111.65   1.1090
IC C13  C16  *C17 C20   1.5401  104.94  132.02  112.36   1.5633
IC C13  C16  *C17 H17   1.5401  104.94 -111.76  106.42   1.1153
IC C17  C14  *C13 C12   1.5401  100.27  122.68  106.98   1.5408
IC C12  C14  *C13 C18   1.5408  106.98  122.91  110.83   1.5518
IC C14  C13  C18  H18A  1.5247  110.83   60.33  111.48   1.1077
IC H18A C13  *C18 H18B  1.1077  111.48  119.80  110.01   1.1086
IC H18A C13  *C18 H18C  1.1077  111.48 -121.00  111.71   1.1067
IC C14  C13  C12  C11   1.5247  106.98   56.78  111.10   1.5422
IC C11  C13  *C12 H12A  1.5422  111.10  121.37  111.21   1.1067
IC H12A C13  *C12 H12B  1.1067  111.21  118.82  108.68   1.1119
IC C9   C12  *C11 H11A  1.5593  113.54  121.67  107.06   1.1093
IC H11A C12  *C11 H11B  1.1093  107.06  115.98  108.75   1.1100
IC C10  C8   *C9  H9    1.5531  112.73 -114.54  104.68   1.1185
IC C9   C5   *C10 C19   1.5531  111.91 -120.04  108.03   1.5524
IC C19  C5   *C10 C1    1.5524  108.03 -119.87  109.26   1.5579
IC C5   C10  C19  H19A  1.5304  108.03 -172.88  110.67   1.1082
IC H19A C10  *C19 H19B  1.1082  110.67  118.48  111.77   1.1080
IC H19A C10  *C19 H19C  1.1082  110.67 -120.66  110.97   1.1095
IC C2   C10  *C1  H1A   1.5383  114.55  122.42  109.26   1.1104
IC C2   C10  *C1  H1B   1.5383  114.55 -120.71  108.29   1.1134
IC C1   C3   *C2  H2A   1.5383  110.44  121.16  109.41   1.1119
IC H2A  C3   *C2  H2B   1.1119  109.41  118.30  109.70   1.1112
IC C16  C17  C20  C22   1.5620  112.36   55.21  110.55   1.5476
IC C22  C17  *C20 C21   1.5476  110.55  125.88  113.32   1.5349
IC C21  C17  *C20 H20   1.5349  113.32  118.87  107.27   1.1157
IC C17  C20  C21  H21A  1.5633  113.32   64.90  110.93   1.1077
IC H21A C20  *C21 H21B  1.1077  110.93 -121.00  110.41   1.1104
IC H21A C20  *C21 H21C  1.1077  110.93  118.40  111.29   1.1085
IC C17  C20  C22  C23   1.5633  110.55 -174.59  115.12   1.5394
IC C23  C20  *C22 H22A  1.5394  115.12  120.23  109.35   1.1116
IC H22A C20  *C22 H22B  1.1116  109.35  117.13  108.75   1.1121
IC C20  C22  C23  C24   1.5476  115.12  172.50  112.25   1.5377
IC C24  C22  *C23 H23A  1.5377  112.25  121.13  109.69   1.1108
IC H23A C22  *C23 H23B  1.1108  109.69  118.14  108.99   1.1129
IC C22  C23  C24  C25   1.5394  112.25 -176.23  114.06   1.5418
IC C25  C23  *C24 H24A  1.5418  114.06  120.56  108.44   1.1132
IC H24A C23  *C24 H24B  1.1132  108.44  117.11  109.39   1.1121
IC C23  C24  C25  C26   1.5377  114.06  174.26  111.24   1.5378
IC C26  C24  *C25 C27   1.5378  111.24  119.63  112.86   1.5381
IC C26  C24  *C25 H25   1.5378  111.24 -119.50  108.47   1.1151
IC C24  C25  C26  H26A  1.5418  111.24 -178.53  110.52   1.1105
IC H26A C25  *C26 H26B  1.1105  110.52  120.00  110.36   1.1105
IC H26A C25  *C26 H26C  1.1105  110.52 -120.09  110.33   1.1106
IC C24  C25  C27  H27A  1.5418  112.86 -178.28  110.40   1.1105
IC H27A C25  *C27 H27B  1.1105  110.40  119.95  110.31   1.1105
IC H27A C25  *C27 H27C  1.1105  110.40 -119.82  110.77   1.1097

RESI CHNS          0.00 !cholesterol with sidechain beyond c18(c20) omitted
! atoms names after the comments correspond to the
! correct cholesterol nomenclature
GROUP
ATOM C1   CTL1     0.14  !c3
ATOM H1   HAL1     0.09
ATOM O1   OHL     -0.66
ATOM HO1  HOL      0.43

ATOM C2   CTL2    -0.18  !c4
ATOM H2   HAL2     0.09
ATOM H2'  HAL2     0.09

ATOM C3   CEL1     0.00  !c5
ATOM C4   CEL1    -0.15  !c6
ATOM H4   HEL1     0.15

ATOM C5   CTL2    -0.18  !c7
ATOM H5   HAL2     0.09
ATOM H5'  HAL2     0.09

ATOM C6   CTL1    -0.09  !c8
ATOM H6   HAL1     0.09 

ATOM C7   CTL1    -0.09  !c14
ATOM H7   HAL1     0.09 

ATOM C8   CTL2    -0.18  !c15
ATOM H8   HAL2     0.09
ATOM H8'  HAL2     0.09

ATOM C9   CTL2    -0.18  !c16
ATOM H9   HAL2     0.09
ATOM H9'  HAL2     0.09

ATOM C10  CTL1    -0.09  !c17
ATOM H10  HAL1     0.09

ATOM C11  CTL1     0.00  !c13

ATOM CC11 CTL3    -0.27  !c18, methyl at c13
ATOM H111 HAL3     0.09
ATOM H112 HAL3     0.09
ATOM H113 HAL3     0.09

ATOM C12  CTL2    -0.18  !c12
ATOM H12  HAL2     0.09
ATOM H12' HAL2     0.09

ATOM C13  CTL2    -0.18  !c11
ATOM H13  HAL2     0.09
ATOM H13' HAL2     0.09

ATOM C14  CTL1    -0.09  !c9
ATOM H14  HAL1     0.09

ATOM C15  CTL1     0.00  !c10

ATOM CC15 CTL3    -0.27  !c19, methyl at c10
ATOM H151 HAL3     0.09
ATOM H152 HAL3     0.09
ATOM H153 HAL3     0.09

ATOM C16  CTL2    -0.18  !c1
ATOM H16  HAL2     0.09
ATOM H16' HAL2     0.09

ATOM C17  CTL2    -0.18  !c2
ATOM H17  HAL2     0.09
ATOM H17' HAL2     0.09

ATOM C18  CTL3    -0.27  !c20
ATOM H181 HAL3     0.09
ATOM H182 HAL3     0.09
ATOM H183 HAL3     0.09

BOND C1 O1 C1 H1 C1 C2
BOND O1 HO1
BOND C2 C3 C2 H2 C2 H2'
DOUBLE C3 C4
BOND C4 C5 C4 H4
BOND C5 C6 C5 H5 C5 H5'
BOND C6 C7 C6 H6
BOND C7 C8 C7 H7
BOND C8 C9 C8 H8 C8 H8'
BOND C9 C10 C9 H9 C9 H9'
BOND C10 C18 C10 C11 C10 H10
BOND C11 CC11 C11 C7 C11 C12
BOND CC11 H111 CC11 H112 CC11 H113
BOND C12 C13 C12 H12 C12 H12'
BOND C13 C14 C13 H13 C13 H13'
BOND C14 C15 C14 C6 C14 H14
BOND C15 C16 C15 C3 C15 CC15
BOND CC15 H151 CC15 H152 CC15 H153
BOND C16 C17 C16 H16 C16 H16'
BOND C17 C1 C17 H17 C17 H17'
BOND C18  H181 C18 H182 C18 H183

!DONO HO1 O1
!ACCE O1

IC O1   C1   C2   C3     1.4158  109.24 -176.17  111.80   1.5153
IC C1   C2   C3   C4     1.5368  111.80 -123.48  121.41   1.3430
IC C2   C3   C4   C5     1.5153  121.41 -178.76  123.84   1.5019
IC C3   C4   C5   C6     1.3430  123.84   14.64  112.44   1.5504
IC C4   C5   C6   C7     1.5019  112.44 -166.16  109.90   1.5192
IC C5   C6   C7   C8     1.5504  109.90  -54.73  118.74   1.5447
IC C6   C7   C8   C9     1.5192  118.74 -161.90  103.72   1.5418
IC C7   C8   C9   C10    1.5447  103.72    5.69  105.45   1.5530
IC C8   C9   C10  C11    1.5418  105.45   21.50  105.85   1.5300
IC C9   C10  C11  C12    1.5530  105.85 -155.90  116.00   1.5351
IC C7   C12  *C11 CC11   1.5194  108.58 -123.00  111.88   1.5530
IC C10  C11  C12  C13    1.5300  116.00  167.75  110.42   1.5414
IC C10  C11  C7   C8     1.5300   99.46   43.93  105.86   1.5447
IC C11  C12  C13  C14    1.5351  110.42  -52.28  113.50   1.5626
IC CC11 C11  C12  C13    1.5530  111.88  -66.16  110.42   1.5414
IC CC11 C11  C7   C8     1.5530  111.12  -70.96  105.86   1.5447
IC C12  C13  C14  C15    1.5414  113.50  179.43  114.52   1.5524
IC C13  C14  C15  CC15   1.5626  114.52  -50.80  109.07   1.5522
IC C13  C14  C15  C16    1.5626  114.52   69.29  108.64   1.5574
IC C13  C14  C6   C7     1.5626  113.16  -48.42  109.31   1.5192
IC CC15 C15  C16  C17    1.5522  110.15  -68.75  114.54   1.5383
IC C14  C15  C16  C17    1.5524  108.64  171.83  114.54   1.5383
IC C14  C15  C3   C4     1.5524  111.86    7.71  123.46   1.3430
IC C15  C16  C17  C1     1.5574  114.54  -54.68  110.51   1.5312
IC C11  C9   *C10 C18    1.5300  105.85  126.88  114.22   1.5413
IC O1   C2   *C1  H1     1.4158  109.24 -119.02  109.53   1.1156
IC C2   C1   O1   HO1    1.5368  109.24   62.69  105.39   0.9593
IC C3   C1   *C2  H2     1.5153  111.80  121.88  109.11   1.1100
IC C3   C1   *C2  H2'    1.5153  111.80 -123.05  107.36   1.1142
IC C5   C3   *C4  H4     1.5019  123.84  177.13  119.55   1.1001
IC C6   C4   *C5  H5     1.5504  112.44  122.17  110.88   1.1114
IC C6   C4   *C5  H5'    1.5504  112.44 -119.69  109.16   1.1124
IC C7   C5   *C6  H6     1.5192  109.90 -119.58  108.19   1.1122
IC C8   C6   *C7  H7     1.5447  118.74  117.73  105.77   1.1205
IC C9   C7   *C8  H8     1.5418  103.72  117.51  109.61   1.1108
IC C9   C7   *C8  H8'    1.5418  103.72 -121.25  111.67   1.1078
IC C10  C8   *C9  H9     1.5530  105.45  118.45  109.64   1.1105
IC C10  C8   *C9  H9'    1.5530  105.45 -120.18  112.16   1.1085
IC C18  C9   *C10 H10    1.5413  114.22  119.69  107.07   1.1162
IC C7   C11  CC11 H111   1.5194  111.12 -178.60  110.01   1.1092
IC H111 C11  *CC1 H112   1.1092  110.01  118.82  111.63   1.1068
IC H111 C11  *CC1 H113   1.1092  110.01 -120.26  111.66   1.1075
IC C13  C11  *C12 H12    1.5414  110.42  122.09  109.96   1.1102
IC C13  C11  *C12 H12'   1.5414  110.42 -119.49  108.88   1.1120
IC C14  C12  *C13 H13    1.5626  113.50  121.59  107.14   1.1091
IC C14  C12  *C13 H13'   1.5626  113.50 -122.38  108.79   1.1098
IC C13  C6   *C14 H14    1.5626  113.16  113.80  104.59   1.1184
IC C3   C15  CC15 H151   1.5435  107.81 -172.81  110.68   1.1082
IC H151 C15  *CC1 H152   1.1082  110.68  118.52  111.71   1.1081
IC H151 C15  *CC1 H153   1.1082  110.68 -120.68  110.98   1.1094
IC C17  C15  *C16 H16    1.5383  114.54  122.43  109.27   1.1104
IC C17  C15  *C16 H16'   1.5383  114.54 -120.70  108.26   1.1134
IC C16  C1   *C17 H17    1.5383  110.51  121.12  109.37   1.1120
IC C16  C1   *C17 H17'   1.5383  110.51 -120.62  109.70   1.1111
!use hbuild for c18 hydrogens

RESI CHM1          0.00 !cholesterol analog with only rings 1 and 2
                        !and the position 19 methyl
! atoms names after the comments correspond to the
! correct cholesterol nomenclature
!
!ring 1
!
GROUP
ATOM C1   CTL1     0.14  !c3
ATOM H1   HAL1     0.09
ATOM O1   OHL     -0.66
ATOM HO1  HOL      0.43

ATOM C2   CTL2    -0.18  !c4
ATOM H2   HAL2     0.09
ATOM H2'  HAL2     0.09

ATOM C3   CEL1     0.00  !c5

ATOM C15  CTL1     0.00  !c10

ATOM C16  CTL2    -0.18  !c1
ATOM H16  HAL2     0.09
ATOM H16' HAL2     0.09

ATOM C17  CTL2    -0.18  !c2
ATOM H17  HAL2     0.09
ATOM H17' HAL2     0.09

ATOM CC15 CTL3    -0.27  !c19, methyl at c10
ATOM H151 HAL3     0.09
ATOM H152 HAL3     0.09
ATOM H153 HAL3     0.09

!ring 2
ATOM C4   CEL1    -0.15  !c6
ATOM H4   HEL1     0.15

ATOM C5   CTL2    -0.18  !c7
ATOM H5   HAL2     0.09
ATOM H5'  HAL2     0.09

ATOM C6   CTL2    -0.18  !c8
ATOM H6   HAL2     0.09 
ATOM H6'  HAL2     0.09

ATOM C14  CTL2    -0.18  !c9
ATOM H14  HAL2     0.09
ATOM H14' HAL2     0.09

BOND C1  C2   C2   C3   C3   C15  C15  C16  C16  C17  C17  C1
BOND C1  O1   O1   HO1  C1   H1
BOND C2  H2   C2   H2'
BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153
BOND C16 H16  C16  H16'
BOND C17 H17  C17  H17'
DOUB C3  C4
BOND C4  C5   C5   C6   C6  C14  C14  C15
BOND C4  H4
BOND C5  H5   C5   H5'
BOND C6  H6   C6   H6'
BOND C14 H14  C14  H14'

IC C1    C2    C3    C15    0.0000    0.00    0.00    0.00   0.0000
IC C2    C3    C15   C16    0.0000    0.00    0.00    0.00   0.0000
IC C17   C1    C2    C3     0.0000    0.00    0.00    0.00   0.0000
IC C2    C17   *C1   O1     0.0000    0.00  120.00    0.00   0.0000
IC C2    C17   *C1   H1     0.0000    0.00 -120.00    0.00   0.0000
IC C17   C1    O1    HO1    0.0000    0.00  180.00    0.00   0.0000
IC C3    C1    *C2   H2     0.0000    0.00  120.00    0.00   0.0000
IC C3    C1    *C2   H2'    0.0000    0.00 -120.00    0.00   0.0000
IC C1    C2    C3    C4     0.0000    0.00  180.00    0.00   0.0000
IC C2    C3    C4    C5     0.0000    0.00  180.00    0.00   0.0000
IC C3    C4    C5    C6     0.0000    0.00   15.00    0.00   0.0000
IC C4    C5    C6    C14    0.0000    0.00  -45.00    0.00   0.0000
IC C14   C3    *C15  CC15   0.0000    0.00 -120.00    0.00   0.0000
IC C17   C15   *C16  H16    0.0000    0.00  120.00    0.00   0.0000
IC C17   C15   *C16  H16'   0.0000    0.00 -120.00    0.00   0.0000
IC C16   C1    *C17  H17    0.0000    0.00  120.00    0.00   0.0000
IC C16   C1    *C17  H17'   0.0000    0.00 -120.00    0.00   0.0000
IC C3    C15   CC15  H151   0.0000    0.00  180.00    0.00   0.0000
IC H151  C15   *CC15  H152   0.0000    0.00  120.00    0.00   0.0000
IC H151  C15   *CC15  H153   0.0000    0.00 -120.00    0.00   0.0000
IC C5    C3    *C4   H4     0.0000    0.00  180.00    0.00   0.0000
IC C6    C4    *C5   H5     0.0000    0.00  120.00    0.00   0.0000
IC C6    C4    *C5   H5'    0.0000    0.00 -120.00    0.00   0.0000
IC C14   C5    *C6   H6     0.0000    0.00  120.00    0.00   0.0000
IC C14   C5    *C6   H6'    0.0000    0.00 -120.00    0.00   0.0000
IC C6    C15   *C14  H14    0.0000    0.00  120.00    0.00   0.0000
IC C6    C15   *C14  H14'   0.0000    0.00 -120.00    0.00   0.0000

end

read para card flex @app
* cholesterol parameters
*

BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb          b0
CEL1  CTL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
!

ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types     Ktheta    Theta0   Kub     S0
CTL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
CTL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
CTL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL3 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
CTL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum  
CEL1 CEL1 CTL1   48.00     123.50   ! from CEL1 CEL1 CTL1 
!
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types             Kchi    n   delta
CTL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
CTL2 CEL1 CTL1 CTL1     0.00    3   180.0  ! bR12
CTL2 CEL1 CTL1 CTL3     0.00    3   180.0  ! bR12
CTL2 CEL1 CTL1 CTL2     0.30    3   180.0  ! torR1
HAL2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
CEL1 CEL1 CTL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL2 CTL1     1.3000  3   180.0  ! 
CEL1 CEL1 CTL1 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL1 CTL1     1.3000  3   180.0  ! 
CEL1 CEL1 CTL1 CTL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL1 CTL2     1.3000  3   180.0  ! 
CEL1 CEL1 CTL1 CTL3     0.5000  1   180.0  ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2
CEL1 CEL1 CTL1 CTL3     1.3000  3   180.0  !
HEL1 CEL1 CTL2 CTL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
CTL2 CTL1 OHL  HOL      0.9     1     0.00 ! hydroxyl mp2/6-31g* surface
CTL2 CTL1 OHL  HOL      0.3     3     0.00 ! possible conflict with protein

end

return