Unverified Commit 74a81f21 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
Browse files

Add xyz files to be used in future tests (#164)

parent 06a6f381
17
comment:c
C -0.1066360 1.1451410 0.6409580
C -1.6695800 0.5976620 0.0326820
C -1.7262720 -0.9416010 0.0323040
C -0.2184350 -1.5662520 0.6413910
C 0.9274410 -0.9298730 -0.0684410
C 0.9630860 0.4056970 -0.0943130
H -0.0205710 2.2349091 0.5507060
H -2.4281750 1.0456980 0.6834430
H -2.5257280 -1.3226891 0.6778760
H -0.2003780 -2.6572289 0.5584030
H 1.5453330 -1.4955159 -0.7607990
H -1.8728230 -1.3508370 -0.9723380
H -1.7780800 1.0257829 -0.9687170
H -0.2357000 -1.3196040 1.7110170
H -0.1047920 0.8907350 1.7060000
O 1.7410409 1.0286660 -1.0360020
H 1.7835619 1.9736660 -0.8480930
17
comment:c
C -0.1236640 1.1405410 0.6332650
C -1.6500250 0.6015370 0.0403720
C -1.7069860 -0.9452620 0.0400010
C -0.2347210 -1.5615090 0.6359990
C 0.9244100 -0.9303340 -0.0694430
C 0.9585110 0.4038990 -0.0989280
H -0.0355400 2.2302840 0.5409200
H -2.4195609 1.0423900 0.6839610
H -2.5161741 -1.3193270 0.6782320
H -0.2152000 -2.6525760 0.5508840
H 1.5527821 -1.5013800 -0.7476960
H -1.8620180 -1.3465340 -0.9670600
H -1.7698270 1.0215830 -0.9636860
H -0.2376100 -1.3248230 1.7087450
H -0.1063240 0.8947140 1.7008970
O 1.7418410 1.0304660 -1.0338891
H 1.7841630 1.9746760 -0.8417640
17
comment:c
C -0.1401790 1.1361140 0.6252140
C -1.6303930 0.6047240 0.0480880
C -1.6876841 -0.9479950 0.0476910
C -0.2502190 -1.5571610 0.6308070
C 0.9206400 -0.9310420 -0.0704760
C 0.9530250 0.4021480 -0.1040770
H -0.0515400 2.2257750 0.5298810
H -2.4092481 1.0392489 0.6853420
H -2.5052159 -1.3160430 0.6792440
H -0.2310760 -2.6481619 0.5424930
H 1.5601660 -1.5077580 -0.7332110
H -1.8493760 -1.3418990 -0.9615640
H -1.7600510 1.0170550 -0.9583280
H -0.2405950 -1.3303200 1.7062540
H -0.1088070 0.8987960 1.6950490
O 1.7427020 1.0324420 -1.0313220
H 1.7845670 1.9757700 -0.8345850
17
comment:c
C -0.1558880 1.1320300 0.6167320
C -1.6107939 0.6070620 0.0557770
C -1.6684090 -0.9495780 0.0553630
C -0.2646760 -1.5534420 0.6260000
C 0.9159440 -0.9320290 -0.0716130
C 0.9463450 0.4003460 -0.1100670
H -0.0685650 2.2215221 0.5171000
H -2.3973110 1.0362180 0.6876070
H -2.4930680 -1.3126220 0.6807680
H -0.2480440 -2.6441791 0.5330130
H 1.5676150 -1.5147420 -0.7168880
H -1.8348610 -1.3366489 -0.9559440
H -1.7489280 1.0120250 -0.9527370
H -0.2443250 -1.3366131 1.7038680
H -0.1118100 0.9033810 1.6884910
O 1.7436620 1.0346920 -1.0280750
H 1.7846380 1.9769840 -0.8260680
17
comment:c
C -0.1701730 1.1286680 0.6076710
C -1.5915550 0.6082780 0.0633310
C -1.6493040 -0.9496320 0.0630150
C -0.2776000 -1.5508280 0.6219290
C 0.9099970 -0.9334020 -0.0730070
C 0.9379680 0.3983340 -0.1174620
H -0.0863970 2.2178240 0.5016230
H -2.3839290 1.0331950 0.6908060
H -2.4801121 -1.3087270 0.6825410
H -0.2660760 -2.6410069 0.5220460
H 1.5753779 -1.5224680 -0.6979850
H -1.8183130 -1.3303781 -0.9503030
H -1.7368309 1.0062180 -0.9470590
H -0.2482050 -1.3446380 1.7020910
H -0.1144950 0.9092760 1.6811980
O 1.7448120 1.0374020 -1.0236980
H 1.7840830 1.9783930 -0.8152790
17
comment:c
C -0.1816090 1.1269460 0.5977250
C -1.5737770 0.6080220 0.0704690
C -1.6309950 -0.9476720 0.0706470
C -0.2879290 -1.5503581 0.6193370
C 0.9023310 -0.9354120 -0.0750320
C 0.9270970 0.3958200 -0.1272960
H -0.1037820 2.2154040 0.4815630
H -2.3698871 1.0300390 0.6950140
H -2.4674520 -1.3039060 0.6839640
H -0.2845440 -2.6395020 0.5090580
H 1.5838490 -1.5309620 -0.6756730
H -1.7996579 -1.3226610 -0.9447830
H -1.7250479 0.9993130 -0.9415890
H -0.2508260 -1.3562109 1.7018400
H -0.1149060 0.9183040 1.6730360
O 1.7464091 1.0409410 -1.0172510
H 1.7821820 1.9801570 -0.8004150
17
comment:c
C -0.1876560 1.1287380 0.5862940
C -1.5606680 0.6066490 0.0766810
C -1.6158580 -0.9441400 0.0782610
C -0.2938240 -1.5538020 0.6193980
C 0.8930860 -0.9384820 -0.0785690
C 0.9136400 0.3923780 -0.1406130
H -0.1162430 2.2156930 0.4541230
H -2.3579881 1.0269001 0.7005600
H -2.4582679 -1.2984570 0.6841640
H -0.3004190 -2.6412809 0.4945070
H 1.5931020 -1.5393500 -0.6516050
H -1.7805670 -1.3142570 -0.9394570
H -1.7180620 0.9916950 -0.9367360
H -0.2490270 -1.3735770 1.7043020
H -0.1092790 0.9340550 1.6636300
O 1.7492710 1.0458210 -1.0072110
H 1.7774251 1.9826150 -0.7793990
17
comment:c
C -0.1886780 1.1347110 0.5723230
C -1.5560340 0.6059580 0.0824590
C -1.6075931 -0.9421120 0.0864130
C -0.2951530 -1.5608410 0.6212010
C 0.8846310 -0.9424640 -0.0846750
C 0.9012540 0.3882810 -0.1553650
H -0.1201630 2.2190330 0.4185480
H -2.3511369 1.0246320 0.7099730
H -2.4551170 -1.2954470 0.6854990
H -0.3094970 -2.6465111 0.4817850
H 1.6013560 -1.5456370 -0.6338820
H -1.7675570 -1.3086950 -0.9332640
H -1.7235579 0.9852790 -0.9314510
H -0.2407290 -1.3937221 1.7079500
H -0.0975240 0.9588500 1.6520580
O 1.7554460 1.0516820 -0.9933450
H 1.7691621 1.9862200 -0.7557980
17
comment:c
C -0.1896840 1.1417150 0.5560060
C -1.5588800 0.6050470 0.0895020
C -1.6063200 -0.9429490 0.0958060
C -0.2946680 -1.5670100 0.6208400
C 0.8788170 -0.9455500 -0.0930170
C 0.8940240 0.3853480 -0.1674840
H -0.1234120 2.2227099 0.3786550
H -2.3471529 1.0220060 0.7265770
H -2.4539220 -1.2965961 0.6945060
H -0.3132310 -2.6514940 0.4724120
H 1.6071680 -1.5490340 -0.6262850
H -1.7676170 -1.3075970 -0.9243460
H -1.7430490 0.9799420 -0.9231520
H -0.2295630 -1.4082760 1.7083800
H -0.0865410 0.9887440 1.6383280
O 1.7669230 1.0564359 -0.9780600
H 1.7606450 1.9906870 -0.7397330
17
comment:c
C -0.1923780 1.1476610 0.5397650
C -1.5654351 0.6026430 0.0975860
C -1.6090870 -0.9454020 0.1057260
C -0.2938700 -1.5704240 0.6177340
C 0.8747320 -0.9464170 -0.1020700
C 0.8905550 0.3845870 -0.1770390
H -0.1306250 2.2253871 0.3412350
H -2.3442240 1.0177950 0.7473140
H -2.4518840 -1.3000530 0.7105290
H -0.3140380 -2.6542630 0.4644800
H 1.6118580 -1.5496240 -0.6234560
H -1.7780989 -1.3095380 -0.9133620
H -1.7693770 0.9745490 -0.9123550
H -0.2188030 -1.4165530 1.7054400
H -0.0784500 1.0166490 1.6240890
O 1.7824150 1.0588850 -0.9633590
H 1.7546020 1.9949460 -0.7343640
17
comment:c
C -0.1959620 1.1528870 0.5243450
C -1.5729930 0.5995080 0.1058980
C -1.6131901 -0.9484640 0.1156810
C -0.2929990 -1.5725130 0.6134390
C 0.8711420 -0.9458080 -0.1111540
C 0.8882580 0.3851870 -0.1857340
H -0.1400540 2.2275269 0.3074020
H -2.3417070 1.0129369 0.7685540
H -2.4491761 -1.3042380 0.7291710
H -0.3134520 -2.6558590 0.4564630
H 1.6162370 -1.5484210 -0.6218010
H -1.7924720 -1.3127739 -0.9015930
H -1.7968810 0.9689700 -0.9006970
H -0.2085920 -1.4226730 1.7011230
H -0.0717670 1.0416440 1.6099520
O 1.7994450 1.0598609 -0.9491100
H 1.7498111 1.9987200 -0.7362130
17
comment:c
C -0.1998330 1.1579649 0.5093230
C -1.5804811 0.5962370 0.1141900
C -1.6174520 -0.9516420 0.1256370
C -0.2920690 -1.5743710 0.6086510
C 0.8676210 -0.9446360 -0.1202480
C 0.8861680 0.3863060 -0.1941490
H -0.1502750 2.2294071 0.2749500
H -2.3390961 1.0081151 0.7893080
H -2.4459989 -1.3084170 0.7485210
H -0.3124630 -2.6571851 0.4477510
H 1.6203890 -1.5463450 -0.6206320
H -1.8078260 -1.3163410 -0.8894860
H -1.8238980 0.9632630 -0.8887540
H -0.1984970 -1.4288460 1.6962540
H -0.0655450 1.0658489 1.5957080
O 1.8166320 1.0601990 -0.9346710
H 1.7440990 2.0021319 -0.7433560
17
comment:c
C -0.2037350 1.1631401 0.4944060
C -1.5875390 0.5930680 0.1224330
C -1.6214710 -0.9547290 0.1355660
C -0.2910740 -1.5764360 0.6035430
C 0.8641490 -0.9433440 -0.1293190
C 0.8840650 0.3875360 -0.2023250
H -0.1607050 2.2310410 0.2424660
H -2.3361101 1.0035560 0.8094770
H -2.4423840 -1.3123140 0.7679780
H -0.3115120 -2.6586061 0.4380810
H 1.6243380 -1.5438370 -0.6198900
H -1.8232800 -1.3198320 -0.8772080
H -1.8500810 0.9575300 -0.8766210
H -0.1883750 -1.4358931 1.6910400
H -0.0594280 1.0906470 1.5811590
O 1.8333560 1.0603030 -0.9197230
H 1.7359070 2.0051219 -0.7560210
17
comment:c
C -0.2076050 1.1685270 0.4794560
C -1.5940880 0.5900620 0.1307110
C -1.6250850 -0.9576750 0.1453980
C -0.2899930 -1.5788890 0.5981440
C 0.8608060 -0.9420730 -0.1382320
C 0.8818970 0.3887490 -0.2102030
H -0.1711980 2.2323761 0.2092170
H -2.3326199 0.9991990 0.8292990
H -2.4383371 -1.3159540 0.7872020
H -0.3107230 -2.6602571 0.4272690
H 1.6282060 -1.5410130 -0.6194480
H -1.8384480 -1.3230439 -0.8649220
H -1.8755350 0.9518820 -0.8641600
H -0.1782330 -1.4442101 1.6855310
H -0.0532810 1.1167790 1.5661581
O 1.8492950 1.0603510 -0.9042780
H 1.7253940 2.0072510 -0.7742300
17
comment:c
C -0.2115040 1.1742090 0.4643080
C -1.6002460 0.5871780 0.1392940
C -1.6281990 -0.9605310 0.1550280
C -0.2887740 -1.5817820 0.5924480
C 0.8577200 -0.9407960 -0.1468080
C 0.8796460 0.3899560 -0.2177720
H -0.1818760 2.2333541 0.1747270
H -2.3284619 0.9947000 0.8495210
H -2.4338801 -1.3196460 0.8058080
H -0.3100310 -2.6621630 0.4151920
H 1.6322820 -1.5378120 -0.6189450
H -1.8529650 -1.3258020 -0.8528690
H -1.9009200 0.9464770 -0.8508710
H -0.1681010 -1.4539790 1.6797349
H -0.0470500 1.1444950 1.5504659
O 1.8642660 1.0604089 -0.8885870
H 1.7144819 2.0080111 -0.7963030
17
comment:c
C -0.2155390 1.1802170 0.4488250
C -1.6062120 0.5842840 0.1487850
C -1.6305730 -0.9634290 0.1639900
C -0.2873020 -1.5851181 0.5865290
C 0.8551560 -0.9394420 -0.1546680
C 0.8772690 0.3912060 -0.2250690
H -0.1930300 2.2338560 0.1385980
H -2.3232260 0.9891930 0.8717370
H -2.4292099 -1.3241850 0.8224590
H -0.3091790 -2.6643100 0.4019060
H 1.6370140 -1.5341250 -0.6177510
H -1.8656631 -1.3276531 -0.8419520
H -1.9274940 0.9417840 -0.8355590
H -0.1582340 -1.4652110 1.6737580
H -0.0405440 1.1740640 1.5338120
O 1.8780200 1.0606140 -0.8730180
H 1.7037010 2.0071249 -0.8217770
17
comment:c
C -0.2199530 1.1867180 0.4330760
C -1.6125309 0.5807350 0.1617240
C -1.6308690 -0.9669900 0.1691450
C -0.2852050 -1.5886000 0.5814470
C 0.8542010 -0.9377470 -0.1597180
C 0.8746390 0.3926870 -0.2319010
H -0.2057390 2.2335989 0.0998110
H -2.3150311 0.9783390 0.9026820
H -2.4259951 -1.3334410 0.8286870
H -0.3067570 -2.6665969 0.3895630
H 1.6437320 -1.5296780 -0.6133470
H -1.8693280 -1.3261060 -0.8378740
H -1.9600760 0.9403180 -0.8128970
H -0.1507290 -1.4762230 1.6688221
H -0.0329980 1.2069420 1.5159270
O 1.8888530 1.0611880 -0.8600540
H 1.6942490 2.0051589 -0.8476680
17
comment:c
C 0.4469760 1.4509740 0.5121510
C -1.5481840 0.6681800 -0.2301060
C -1.5332950 -0.7118000 -0.2544230
C 0.4083410 -1.4099680 0.5121760
C 1.2897830 -0.6846690 -0.2626000
C 1.3130260 0.7166120 -0.2669630
H -2.0735421 1.1855410 0.5706070
H -2.0663509 -1.2731210 0.5088840
H 0.3686250 -2.4922760 0.4113300
H 1.8354270 -1.1991930 -1.0519270
H -1.4042881 -1.2332280 -1.1971260
H -1.4157350 1.2412310 -1.1417741
H 0.0964370 -1.0422440 1.4854670
H 0.1101730 1.0796220 1.4761610
H 1.8663200 1.2492861 -1.0372910
O 0.4108310 2.8078370 0.3512060
H -0.2075440 3.1822169 0.9882270
17
comment:c
C 0.3458720 0.9775670 0.4390620
C -1.6140070 0.2060120 -0.2929590
C -1.5977600 -1.1871610 -0.3162260
C 0.3058680 -1.8727510 0.4374010
C 1.2073090 -1.1488150 -0.3336010
C 1.2296730 0.2436910 -0.3373580
H -2.1648231 0.7150630 0.4962680
H -2.1579549 -1.7391250 0.4349550
H 0.2763000 -2.9561391 0.3400500
H 1.7582920 -1.6675900 -1.1163510
H -1.4960270 -1.7004761 -1.2672631
H -1.5102010 0.7697430 -1.2145650
H 0.0255290 -1.5143050 1.4245729
H 0.0399130 0.6119310 1.4163409
H 1.7888280 0.7811180 -1.1002630
O 0.3275590 2.3378229 0.2821440
H -0.2933740 2.7151639 0.9149850
17
comment:c
C 0.3279930 0.9729870 0.4350820
C -1.5968840 0.2131340 -0.2869170
C -1.5791230 -1.1944830 -0.3091450
C 0.2866890 -1.8671800 0.4318200
C 1.2084420 -1.1442790 -0.3358630
C 1.2300450 0.2394740 -0.3390470
H -2.1737261 0.7128150 0.4901930
H -2.1667099 -1.7358940 0.4294500
H 0.2688200 -2.9516821 0.3380280
H 1.7657460 -1.6675180 -1.1110220
H -1.5045770 -1.6986400 -1.2683380
H -1.5216390 0.7668920 -1.2179260
H 0.0383060 -1.5182730 1.4318520
H 0.0544660 0.6141890 1.4255160
H 1.7954990 0.7815860 -1.0940410
O 0.3277570 2.3366849 0.2820440
H -0.2953110 2.7167599 0.9112470
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment