ionic.top

; created by fftool

[ defaults ]
; nbfunc   comb-rule   gen-pairs   fudgeLJ fudgeQQ
  1        3           yes         0.5     0.5

[ atomtypes ]
; name  at.nr     mass   charge  ptype  sigma        epsilon
CBT         6  12.0110   0.3500      A  3.50000e-01  2.76140e-01
F1          9  18.9980  -0.1600      A  3.11800e-01  2.55400e-01
SBT        16  32.0660   1.0200      A  3.55000e-01  1.04600e+00
NBT         7  14.0000  -0.6600      A  3.25000e-01  7.11280e-01
OBT         8  15.9990  -0.5300      A  3.15000e-01  8.37360e-01
NAP         7  14.0070   0.1500      A  3.25000e-01  7.11280e-01
CAPO        6  12.0110   0.0000      A  3.55000e-01  2.92880e-01
CAPM        6  12.0110  -0.0700      A  3.55000e-01  2.92880e-01
CAPP        6  12.0110   0.0200      A  3.55000e-01  2.92880e-01
C1          6  12.0110  -0.1700      A  3.50000e-01  2.76140e-01
HAP         1   1.0080   0.1500      A  2.42000e-01  1.25520e-01
C2          6  12.0110   0.0100      A  3.50000e-01  2.76140e-01
H1          1   1.0080   0.1300      A  2.50000e-01  1.25520e-01
CS          6  12.0110  -0.1200      A  3.50000e-01  2.76140e-01
HC          1   1.0080   0.0600      A  2.50000e-01  1.25520e-01
CT          6  12.0110  -0.1800      A  3.50000e-01  2.76140e-01

[ moleculetype ]
; name       nrexcl
tf2N-             3

[ atoms ]
;  nr   type  resnr  residu   atom   cgnr    charge
    1   CBT       1  tf2      CBT       1    0.3500
    2   F1        1  tf2      F1        1   -0.1600
    3   F1        1  tf2      F1        1   -0.1600
    4   F1        1  tf2      F1        1   -0.1600
    5   SBT       1  tf2      SBT       1    1.0200
    6   NBT       1  tf2      NBT       1   -0.6600
    7   OBT       1  tf2      OBT       1   -0.5300
    8   OBT       1  tf2      OBT       1   -0.5300
    9   SBT       1  tf2      SBT       1    1.0200
   10   OBT       1  tf2      OBT       1   -0.5300
   11   OBT       1  tf2      OBT       1   -0.5300
   12   CBT       1  tf2      CBT       1    0.3500
   13   F1        1  tf2      F1        1   -0.1600
   14   F1        1  tf2      F1        1   -0.1600
   15   F1        1  tf2      F1        1   -0.1600

[ bonds ]
;  ai    aj   func    b0        kb
    2     1      1    0.13230   369800.0
    3     1      1    0.13230   369800.0
    4     1      1    0.13230   369800.0
    5     1      1    0.18180   195000.0
    6     5      1    0.15700   313700.0
    7     5      1    0.14370   533100.0
    8     5      1    0.14370   533100.0
    9     6      1    0.15700   313700.0
   10     9      1    0.14370   533100.0
   11     9      1    0.14370   533100.0
   12     9      1    0.18180   195000.0
   13    12      1    0.13230   369800.0
   14    12      1    0.13230   369800.0
   15    12      1    0.13230   369800.0

[ constraints ]
;  ai    aj   func    b0

[ angles ]
;  ai    aj    ak   func    th0        cth
    2     1     3      1    107.100    781.000
    2     1     4      1    107.100    781.000
    2     1     5      1    111.700    694.000
    3     1     4      1    107.100    781.000
    3     1     5      1    111.700    694.000
    4     1     5      1    111.700    694.000
    1     5     6      1    103.500    764.000
    1     5     7      1    102.600    870.000
    1     5     8      1    102.600    870.000
    6     5     7      1    113.600    789.000
    6     5     8      1    113.600    789.000
    7     5     8      1    118.500    969.000
    5     6     9      1    125.600    671.000
    6     9    10      1    113.600    789.000
    6     9    11      1    113.600    789.000
    6     9    12      1    103.500    764.000
   10     9    11      1    118.500    969.000
   10     9    12      1    102.600    870.000
   11     9    12      1    102.600    870.000
    9    12    13      1    111.700    694.000
    9    12    14      1    111.700    694.000
    9    12    15      1    111.700    694.000
   13    12    14      1    107.100    781.000
   13    12    15      1    107.100    781.000
   14    12    15      1    107.100    781.000

[ dihedrals ]
;  ai    aj    ak    al   func    coefficients
    6     5     1     2      5    0.00000   0.00000   1.32200   0.00000
    6     5     1     3      5    0.00000   0.00000   1.32200   0.00000
    6     5     1     4      5    0.00000   0.00000   1.32200   0.00000
    7     5     1     2      5    0.00000   0.00000   1.45100   0.00000
    7     5     1     3      5    0.00000   0.00000   1.45100   0.00000
    7     5     1     4      5    0.00000   0.00000   1.45100   0.00000
    8     5     1     2      5    0.00000   0.00000   1.45100   0.00000
    8     5     1     3      5    0.00000   0.00000   1.45100   0.00000
    8     5     1     4      5    0.00000   0.00000   1.45100   0.00000
    9     6     5     1      5   32.77300 -10.42000  -3.19500   0.00000
    9     6     5     7      5    0.00000   0.00000  -0.01500   0.00000
    9     6     5     8      5    0.00000   0.00000  -0.01500   0.00000
   10     9     6     5      5    0.00000   0.00000  -0.01500   0.00000
   11     9     6     5      5    0.00000   0.00000  -0.01500   0.00000
   12     9     6     5      5   32.77300 -10.42000  -3.19500   0.00000
   13    12     9     6      5    0.00000   0.00000   1.32200   0.00000
   13    12     9    10      5    0.00000   0.00000   1.45100   0.00000
   13    12     9    11      5    0.00000   0.00000   1.45100   0.00000
   14    12     9     6      5    0.00000   0.00000   1.32200   0.00000
   14    12     9    10      5    0.00000   0.00000   1.45100   0.00000
   14    12     9    11      5    0.00000   0.00000   1.45100   0.00000
   15    12     9     6      5    0.00000   0.00000   1.32200   0.00000
   15    12     9    10      5    0.00000   0.00000   1.45100   0.00000
   15    12     9    11      5    0.00000   0.00000   1.45100   0.00000

[ pairs ]
;   ai   aj   func
    6     2      1
    6     3      1
    6     4      1
    7     2      1
    7     3      1
    7     4      1
    8     2      1
    8     3      1
    8     4      1
    9     1      1
    9     7      1
    9     8      1
   10     5      1
   11     5      1
   12     5      1
   13     6      1
   13    10      1
   13    11      1
   14     6      1
   14    10      1
   14    11      1
   15     6      1
   15    10      1
   15    11      1

[ moleculetype ]
; name       nrexcl
bpyri+            3

[ atoms ]
;  nr   type  resnr  residu   atom   cgnr    charge
    1   NAP       1  bpy      NAP       1    0.1500
    2   CAPO      1  bpy      CAPO      1    0.0000
    3   CAPM      1  bpy      CAPM      1   -0.0700
    4   CAPP      1  bpy      CAPP      1    0.0200
    5   CAPM      1  bpy      CAPM      1   -0.0700
    6   CAPO      1  bpy      CAPO      1    0.0000
    7   C1        1  bpy      C1        1   -0.1700
    8   HAP       1  bpy      HAP       1    0.1500
    9   HAP       1  bpy      HAP       1    0.1500
   10   HAP       1  bpy      HAP       1    0.1500
   11   HAP       1  bpy      HAP       1    0.1500
   12   HAP       1  bpy      HAP       1    0.1500
   13   C2        1  bpy      C2        1    0.0100
   14   H1        1  bpy      H1        1    0.1300
   15   H1        1  bpy      H1        1    0.1300
   16   CS        1  bpy      CS        1   -0.1200
   17   HC        1  bpy      HC        1    0.0600
   18   HC        1  bpy      HC        1    0.0600
   19   CT        1  bpy      CT        1   -0.1800
   20   HC        1  bpy      HC        1    0.0600
   21   HC        1  bpy      HC        1    0.0600
   22   HC        1  bpy      HC        1    0.0600
   23   HC        1  bpy      HC        1    0.0600
   24   HC        1  bpy      HC        1    0.0600

[ bonds ]
;  ai    aj   func    b0        kb
    2     1      1    0.13400   404200.0
    3     2      1    0.14000   392460.0
    4     3      1    0.14000   392460.0
    5     4      1    0.14000   392460.0
    6     5      1    0.14000   392460.0
    7     1      1    0.14660   282000.0
   13     7      1    0.15290   224200.0
   16    13      1    0.15290   224200.0
   19    16      1    0.15290   224200.0
    6     1      1    0.13400   404200.0

[ constraints ]
;  ai    aj   func    b0
    8     2      1    0.10800
    9     3      1    0.10800
   10     4      1    0.10800
   11     5      1    0.10800
   12     6      1    0.10800
   14     7      1    0.10900
   15     7      1    0.10900
   17    13      1    0.10900
   18    13      1    0.10900
   20    16      1    0.10900
   21    16      1    0.10900
   22    19      1    0.10900
   23    19      1    0.10900
   24    19      1    0.10900

[ angles ]
;  ai    aj    ak   func    th0        cth
    2     1     7      1    119.800    585.800
    2     1     6      1    120.400    585.800
    7     1     6      1    119.800    585.800
    1     2     3      1    120.000    585.800
    1     2     8      1    120.000    292.900
    3     2     8      1    120.000    292.900
    2     3     4      1    120.000    527.200
    2     3     9      1    120.000    292.900
    4     3     9      1    120.000    292.900
    3     4     5      1    120.000    527.200
    3     4    10      1    120.000    292.900
    5     4    10      1    120.000    292.900
    4     5     6      1    120.000    527.200
    4     5    11      1    120.000    292.900
    6     5    11      1    120.000    292.900
    5     6    12      1    120.000    292.900
    5     6     1      1    120.000    585.800
   12     6     1      1    120.000    292.900
    1     7    13      1    112.700    488.300
    1     7    14      1    110.700    313.800
    1     7    15      1    110.700    313.800
   13     7    14      1    110.700    313.800
   13     7    15      1    110.700    313.800
   14     7    15      1    107.800    276.100
    7    13    16      1    112.700    488.300
    7    13    17      1    110.700    313.800
    7    13    18      1    110.700    313.800
   16    13    17      1    110.700    313.800
   16    13    18      1    110.700    313.800
   17    13    18      1    107.800    276.100
   13    16    19      1    112.700    488.300
   13    16    20      1    110.700    313.800
   13    16    21      1    110.700    313.800
   19    16    20      1    110.700    313.800
   19    16    21      1    110.700    313.800
   20    16    21      1    107.800    276.100
   16    19    22      1    110.700    313.800
   16    19    23      1    110.700    313.800
   16    19    24      1    110.700    313.800
   22    19    23      1    107.800    276.100
   22    19    24      1    107.800    276.100
   23    19    24      1    107.800    276.100

[ dihedrals ]
;  ai    aj    ak    al   func    coefficients
    3     2     1     7      5    0.00000  12.55200   0.00000   0.00000
    3     2     1     6      5    0.00000  12.55200   0.00000   0.00000
    8     2     1     7      5    0.00000  12.55200   0.00000   0.00000
    8     2     1     6      5    0.00000  12.55200   0.00000   0.00000
    4     3     2     1      5    0.00000  30.33400   0.00000   0.00000
    4     3     2     8      5    0.00000  30.33400   0.00000   0.00000
    9     3     2     1      5    0.00000  30.33400   0.00000   0.00000
    9     3     2     8      5    0.00000  30.33400   0.00000   0.00000
    5     4     3     2      5    0.00000  30.33400   0.00000   0.00000
    5     4     3     9      5    0.00000  30.33400   0.00000   0.00000
   10     4     3     2      5    0.00000  30.33400   0.00000   0.00000
   10     4     3     9      5    0.00000  30.33400   0.00000   0.00000
    6     5     4     3      5    0.00000  30.33400   0.00000   0.00000
    6     5     4    10      5    0.00000  30.33400   0.00000   0.00000
   11     5     4     3      5    0.00000  30.33400   0.00000   0.00000
   11     5     4    10      5    0.00000  30.33400   0.00000   0.00000
   12     6     5     4      5    0.00000  30.33400   0.00000   0.00000
   12     6     5    11      5    0.00000  30.33400   0.00000   0.00000
    1     6     5     4      5    0.00000  30.33400   0.00000   0.00000
    1     6     5    11      5    0.00000  30.33400   0.00000   0.00000
   13     7     1     2      5    0.00000   1.09200   0.00000   0.79300
   13     7     1     6      5    0.00000   1.09200   0.00000   0.79300
   14     7     1     2      5    0.00000   0.00000   0.00000   0.00000
   14     7     1     6      5    0.00000   0.00000   0.00000   0.00000
   15     7     1     2      5    0.00000   0.00000   0.00000   0.00000
   15     7     1     6      5    0.00000   0.00000   0.00000   0.00000
   16    13     7     1      5   -7.47970   3.16420  -1.20260   0.00000
   16    13     7    14      5    0.00000   0.00000   1.25520   0.00000
   16    13     7    15      5    0.00000   0.00000   1.25520   0.00000
   17    13     7     1      5    0.00000   0.00000   0.36700   0.00000
   17    13     7    14      5    0.00000   0.00000   1.25520   0.00000
   17    13     7    15      5    0.00000   0.00000   1.25520   0.00000
   18    13     7     1      5    0.00000   0.00000   0.36700   0.00000
   18    13     7    14      5    0.00000   0.00000   1.25520   0.00000
   18    13     7    15      5    0.00000   0.00000   1.25520   0.00000
   19    16    13     7      5    5.43920  -0.20920   0.83680   0.00000
   19    16    13    17      5    0.00000   0.00000   1.25520   0.00000
   19    16    13    18      5    0.00000   0.00000   1.25520   0.00000
   20    16    13     7      5    0.00000   0.00000   1.25520   0.00000
   20    16    13    17      5    0.00000   0.00000   1.25520   0.00000
   20    16    13    18      5    0.00000   0.00000   1.25520   0.00000
   21    16    13     7      5    0.00000   0.00000   1.25520   0.00000
   21    16    13    17      5    0.00000   0.00000   1.25520   0.00000
   21    16    13    18      5    0.00000   0.00000   1.25520   0.00000
   22    19    16    13      5    0.00000   0.00000   1.25520   0.00000
   22    19    16    20      5    0.00000   0.00000   1.25520   0.00000
   22    19    16    21      5    0.00000   0.00000   1.25520   0.00000
   23    19    16    13      5    0.00000   0.00000   1.25520   0.00000
   23    19    16    20      5    0.00000   0.00000   1.25520   0.00000
   23    19    16    21      5    0.00000   0.00000   1.25520   0.00000
   24    19    16    13      5    0.00000   0.00000   1.25520   0.00000
   24    19    16    20      5    0.00000   0.00000   1.25520   0.00000
   24    19    16    21      5    0.00000   0.00000   1.25520   0.00000
    5     6     1     2      5    0.00000  12.55200   0.00000   0.00000
    5     6     1     7      5    0.00000  12.55200   0.00000   0.00000
   12     6     1     2      5    0.00000  12.55200   0.00000   0.00000
   12     6     1     7      5    0.00000  12.55200   0.00000   0.00000
    2     6     1     7      5    0.00000   9.20480   0.00000   0.00000
    3     1     2     8      5    0.00000   9.20480   0.00000   0.00000
    2     4     3     9      5    0.00000   9.20480   0.00000   0.00000
    3     5     4    10      5    0.00000   9.20480   0.00000   0.00000
    4     6     5    11      5    0.00000   9.20480   0.00000   0.00000
    5     1     6    12      5    0.00000   9.20480   0.00000   0.00000

[ pairs ]
;   ai   aj   func
    3     7      1
    3     6      1
    8     7      1
    8     6      1
    4     1      1
    4     8      1
    9     1      1
    9     8      1
    5     2      1
    5     9      1
   10     2      1
   10     9      1
    6    10      1
   11     3      1
   11    10      1
   12     4      1
   12    11      1
    1    11      1
   13     2      1
   13     6      1
   14     2      1
   14     6      1
   15     2      1
   15     6      1
   16     1      1
   16    14      1
   16    15      1
   17     1      1
   17    14      1
   17    15      1
   18     1      1
   18    14      1
   18    15      1
   19     7      1
   19    17      1
   19    18      1
   20     7      1
   20    17      1
   20    18      1
   21     7      1
   21    17      1
   21    18      1
   22    13      1
   22    20      1
   22    21      1
   23    13      1
   23    20      1
   23    21      1
   24    13      1
   24    20      1
   24    21      1
    5     7      1
   12     2      1
   12     7      1

[ system ]
simbox

[ molecules ]
tf2N-              100
bpyri+             100