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 0.7016050 1.0439150 0.5283540
C -2.3259239 0.1791540 -0.4134760
C -2.2655790 -1.1429050 -0.5266940
C 0.7979760 -1.9901500 0.5687290
C 1.5127389 -1.1692100 -0.2064250
C 1.2892070 0.2695580 -0.3857940
H -3.0049150 0.6607780 0.2876450
H -2.8881800 -1.7985539 0.0786960
H 1.0638760 -3.0383871 0.6726450
H 2.3490291 -1.5861820 -0.7680670
H -1.5836210 -1.6249380 -1.2222710
H -1.7028180 0.8353090 -1.0153500
H -0.0794520 -1.6488889 1.1129971
H 0.3867920 0.6525630 1.4956630
H 1.6302381 0.7347600 -1.3084860
O 0.4507520 2.3627779 0.2986250
H 0.1279930 2.7684190 1.1102430
17
comment:c
C 0.7109790 1.0426750 0.5287930
C -2.3459809 0.1823780 -0.4102970
C -2.2761099 -1.1385580 -0.5314440
C 0.8049360 -1.9900640 0.5690430
C 1.5259680 -1.1691340 -0.2001290
C 1.2934480 0.2673350 -0.3877160
H -3.0538139 0.6556180 0.2675800
H -2.9193120 -1.8011080 0.0441400
H 1.0757500 -3.0359199 0.6839560
H 2.3731439 -1.5829270 -0.7477080
H -1.5658640 -1.6122791 -1.2041470
H -1.7025760 0.8455430 -0.9825430
H -0.0833770 -1.6503350 1.0965101
H 0.4092370 0.6535510 1.5011740
H 1.6236399 0.7291250 -1.3160720
O 0.4488660 2.3587580 0.2954430
H 0.1337430 2.7665710 1.1089780
17
comment:c
C 0.7192500 1.0410640 0.5286810
C -2.3665719 0.1862860 -0.4060020
C -2.2858131 -1.1331069 -0.5371350
C 0.8130050 -1.9904510 0.5702560
C 1.5389090 -1.1694120 -0.1940520
C 1.2979580 0.2648020 -0.3893450
H -3.1015551 0.6494210 0.2495460
H -2.9470079 -1.8041019 0.0074010
H 1.0882699 -3.0340469 0.6948910
H 2.3953249 -1.5801710 -0.7294710
H -1.5487660 -1.5966820 -1.1878290
H -1.7053820 0.8579590 -0.9473780
H -0.0842850 -1.6523520 1.0835270
H 0.4287220 0.6541630 1.5053710
H 1.6187080 0.7233190 -1.3226360
O 0.4468040 2.3544641 0.2918090
H 0.1376440 2.7642679 1.1066400
17
comment:c
C 0.7261360 1.0391990 0.5281790
C -2.3868501 0.1906180 -0.4005900
C -2.2938330 -1.1267500 -0.5436930
C 0.8217660 -1.9913200 0.5723530
C 1.5508080 -1.1700690 -0.1886020
C 1.3022799 0.2620660 -0.3906560
H -3.1497641 0.6421140 0.2306960
H -2.9728291 -1.8073649 -0.0341240
H 1.1009980 -3.0328820 0.7050140
H 2.4144800 -1.5780780 -0.7144370
H -1.5290930 -1.5786960 -1.1703150
H -1.7082390 0.8720300 -0.9073330
H -0.0824510 -1.6548800 1.0745960
H 0.4448210 0.6545220 1.5084440
H 1.6151100 0.7176250 -1.3280830
O 0.4447040 2.3501379 0.2878800
H 0.1394980 2.7616861 1.1033370
17
comment:c
C 0.7318350 1.0372410 0.5274860
C -2.4062719 0.1950490 -0.3945110
C -2.3000000 -1.1198410 -0.5508370
C 0.8307850 -1.9925460 0.5752010
C 1.5613610 -1.1710100 -0.1838680
C 1.3060960 0.2592490 -0.3917420
H -3.1986101 0.6340770 0.2087060
H -2.9974289 -1.8104520 -0.0811440
H 1.1136310 -3.0323009 0.7142610
H 2.4304509 -1.5766100 -0.7026230
H -1.5065280 -1.5594780 -1.1500061
H -1.7097580 0.8866920 -0.8618120
H -0.0784090 -1.6577680 1.0696239
H 0.4582530 0.6548000 1.5108140
H 1.6120840 0.7121240 -1.3327230
O 0.4426450 2.3459549 0.2838960
H 0.1398520 2.7590251 1.0994999
17
comment:c
C 0.7365760 1.0352139 0.5267070
C -2.4244399 0.1995440 -0.3880950
C -2.3049450 -1.1125100 -0.5583590
C 0.8400470 -1.9940161 0.5787380
C 1.5707440 -1.1721750 -0.1797980
C 1.3093340 0.2563620 -0.3926780
H -3.2466011 0.6263070 0.1831250
H -3.0210040 -1.8124850 -0.1326020
H 1.1262610 -3.0321519 0.7228930
H 2.4437239 -1.5756500 -0.6936650
H -1.4822590 -1.5402460 -1.1259930
H -1.7097340 0.9009170 -0.8116700
H -0.0726120 -1.6608260 1.0679300
H 0.4697480 0.6550630 1.5127749
H 1.6091070 0.7067720 -1.3368340
O 0.4404880 2.3418651 0.2798810
H 0.1393350 2.7564020 1.0953720
17
comment:c
C 0.7407840 1.0330400 0.5258150
C -2.4418671 0.2043270 -0.3815110
C -2.3088660 -1.1045409 -0.5659600
C 0.8497060 -1.9956480 0.5829350
C 1.5795760 -1.1735359 -0.1760270
C 1.3120450 0.2532600 -0.3936660
H -3.2924969 0.6190880 0.1558260
H -3.0418520 -1.8132041 -0.1858640
H 1.1393210 -3.0321839 0.7316930
H 2.4556639 -1.5749789 -0.6861800
H -1.4582510 -1.5207890 -1.1000960
H -1.7106980 0.9148330 -0.7596120
H -0.0657000 -1.6640379 1.0681680
H 0.4805980 0.6553390 1.5145980
H 1.6055360 0.7011930 -1.3409600
O 0.4377850 2.3375630 0.2756240
H 0.1383790 2.7537169 1.0909610
18
comment:c
C 0.0000000 0.0000000 0.0000000
C 0.0000000 0.0000000 2.2469959
C 1.2985460 0.0000000 2.7160580
C 2.6677420 -0.0096380 0.9552890
C 2.1874809 -1.0411921 0.1835090
C 0.8620360 -1.0378489 -0.2857780
H -1.0503139 -0.0739430 -0.2800820
H -0.5814000 0.9182570 2.2564580
H 1.7351570 0.9202210 3.0961771
H 3.6575749 -0.0883720 1.3987830
H 2.7231491 -1.9865940 0.1344210
H 1.7318569 -0.9149580 3.1060121
H -0.5837870 -0.9147950 2.2675481
H 2.3247910 1.0074570 0.7994930
H 0.3861140 1.0097380 0.0546170
N 0.3865320 -2.3193879 -0.8265680
H -0.4589820 -2.5837791 -0.3626670
H 0.2130740 -2.2237561 -1.8067549
18
comment:c
C -1.0265059 0.6441730 -0.6970230
C -1.0287631 0.6437060 1.5212590
C 0.2801580 0.6429650 1.9926879
C 1.6338750 0.6369090 0.2568310
C 1.1547450 -0.3973120 -0.5265850
C -0.1641300 -0.4036540 -0.9972660
H -2.0749559 0.5684890 -0.9830000
H -1.6101290 1.5614409 1.5554130
H 0.7045460 1.5622000 2.3890381
H 2.6268380 0.5586050 0.6944640
H 1.6948860 -1.3396200 -0.5817220
H 0.7005150 -0.2698260 2.4020081
H -1.6136841 -0.2697120 1.5680881
H 1.3050560 1.6562610 0.0794620
H -0.6453060 1.6591860 -0.6510240
N -0.6373080 -1.6704791 -1.5344660
H -1.5067390 -1.9387870 -1.0812600
H -0.8401970 -1.5745699 -2.5253069
18
comment:c
C -1.0250770 0.6429490 -0.6798940
C -1.0306129 0.6430400 1.5022300
C 0.2920630 0.6417780 1.9753881
C 1.6257830 0.6409420 0.2712790
C 1.1486220 -0.3977440 -0.5259490
C -0.1606450 -0.4109900 -0.9961000
H -2.0716071 0.5691320 -0.9751100
H -1.6112770 1.5601250 1.5665410
H 0.6997890 1.5597130 2.3927579
H 2.6234159 0.5603050 0.6989600
H 1.6968070 -1.3352040 -0.5860830
H 0.6951800 -0.2685360 2.4082861
H -1.6171269 -0.2676860 1.5824530
H 1.3180740 1.6628079 0.0672020
H -0.6443060 1.6591610 -0.6501690
N -0.6369740 -1.6671960 -1.5341660
H -1.5118790 -1.9265180 -1.0849190
H -0.8500430 -1.5640390 -2.5227239
18
comment:c
C -1.0257970 0.6436950 -0.6609570
C -1.0320489 0.6424540 1.4823180
C 0.3050750 0.6411090 1.9585660
C 1.6157531 0.6440560 0.2867970
C 1.1443620 -0.3994230 -0.5263120
C -0.1560440 -0.4148470 -0.9934770
H -2.0695469 0.5698000 -0.9675810
H -1.6117070 1.5581729 1.5769190
H 0.6934050 1.5572619 2.3990850
H 2.6185861 0.5615070 0.7031620
H 1.6999609 -1.3321490 -0.5910900
H 0.6894850 -0.2669070 2.4143579
H -1.6187969 -0.2656190 1.5936730
H 1.3294070 1.6672220 0.0550480
H -0.6427310 1.6604350 -0.6629500
N -0.6375750 -1.6660700 -1.5353020
H -1.5128570 -1.9219980 -1.0845070
H -0.8537090 -1.5592279 -2.5229340
18
comment:c
C -1.0270460 0.6450600 -0.6418730
C -1.0334229 0.6420190 1.4622520
C 0.3183730 0.6406720 1.9422640
C 1.6054500 0.6468720 0.3025600
C 1.1406800 -0.4014090 -0.5268970
C -0.1518030 -0.4183800 -0.9908400
H -2.0678639 0.5701780 -0.9600180
H -1.6115910 1.5558680 1.5868750
H 0.6867210 1.5546250 2.4055669
H 2.6134169 0.5627090 0.7075910
H 1.7036780 -1.3292160 -0.5972250
H 0.6838550 -0.2649930 2.4196939
H -1.6193420 -0.2634050 1.6032569
H 1.3399330 1.6702540 0.0437720
H -0.6422720 1.6616220 -0.6774020
N -0.6380130 -1.6652110 -1.5365790
H -1.5131550 -1.9190660 -1.0840729
H -0.8568890 -1.5556990 -2.5234261
18
comment:c
C -1.0284910 0.6465930 -0.6226700
C -1.0346500 0.6417030 1.4420151
C 0.3317390 0.6403860 1.9260840
C 1.5950201 0.6495000 0.3184480
C 1.1374390 -0.4034430 -0.5273670
C -0.1480590 -0.4217810 -0.9881560
H -2.0663700 0.5702860 -0.9520120
H -1.6108600 1.5532449 1.5959650
H 0.6800420 1.5517410 2.4113331
H 2.6078880 0.5637700 0.7124740
H 1.7079231 -1.3260740 -0.6041400
H 0.6784220 -0.2628670 2.4237630
H -1.6189340 -0.2610240 1.6112630
H 1.3498410 1.6722010 0.0336230
H -0.6426980 1.6622210 -0.6915760
N -0.6383640 -1.6644160 -1.5379390
H -1.5131770 -1.9167210 -1.0837080
H -0.8598450 -1.5525860 -2.5240450
18
comment:c
C -1.0300061 0.6480960 -0.6033390
C -1.0356110 0.6414930 1.4216070
C 0.3450260 0.6402200 1.9098040
C 1.5844860 0.6519390 0.3344010
C 1.1346281 -0.4053980 -0.5275490
C -0.1448750 -0.4250570 -0.9853510
H -2.0650339 0.5700990 -0.9432580
H -1.6094730 1.5503520 1.6037760
H 0.6735780 1.5486259 2.4158890
H 2.6019001 0.5646340 0.7180360
H 1.7126960 -1.3225840 -0.6116000
H 0.6733430 -0.2606060 2.4261780
H -1.6176100 -0.2585260 1.6174730
H 1.3590560 1.6732010 0.0248140
H -0.6438070 1.6620990 -0.7046430
N -0.6386820 -1.6636250 -1.5393790
H -1.5130680 -1.9147100 -1.0834740
H -0.8626610 -1.5495750 -2.5247560
18
comment:c
C -1.0315270 0.6494580 -0.5838950
C -1.0362051 0.6413800 1.4010460
C 0.3581160 0.6401610 1.8933010
C 1.5738530 0.6541650 0.3503690
C 1.1322320 -0.4071990 -0.5273430
C -0.1422770 -0.4281880 -0.9823550
H -2.0638680 0.5696040 -0.9335430
H -1.6074179 1.5472560 1.6099790
H 0.6675440 1.5453260 2.4188919
H 2.5953801 0.5652770 0.7244520
H 1.7179850 -1.3186580 -0.6194290
H 0.6687940 -0.2582880 2.4266579
H -1.6153840 -0.2559850 1.6216680
H 1.3674901 1.6733700 0.0174980
H -0.6454220 1.6612180 -0.7160660
N -0.6389980 -1.6628040 -1.5409020
H -1.5128980 -1.9129699 -1.0834210
H -0.8653710 -1.5464940 -2.5255461
18
comment:c
C -1.0330189 0.6506040 -0.5643720
C -1.0363590 0.6413550 1.3803600
C 0.3709030 0.6402000 1.8765210
C 1.5631480 0.6561630 0.3663050
C 1.1302150 -0.4088020 -0.5266980
C -0.1402530 -0.4311660 -0.9791080
H -2.0629039 0.5688040 -0.9227320
H -1.6047060 1.5440360 1.6143210
H 0.6621490 1.5419080 2.4201100
H 2.5882959 0.5656850 0.7318520
H 1.7237639 -1.3142281 -0.6274880
H 0.6649230 -0.2559940 2.4250319
H -1.6122860 -0.2534780 1.6237040
H 1.3750910 1.6728380 0.0117920
H -0.6474680 1.6596121 -0.7255430
N -0.6393310 -1.6619300 -1.5425110
H -1.5127040 -1.9114990 -1.0835910
H -0.8679890 -1.5432200 -2.5264070
18
comment:c
C -1.0344710 0.6514830 -0.5448050
C -1.0360250 0.6414100 1.3595800
C 0.3833030 0.6403250 1.8594490
C 1.5524260 0.6579180 0.3821410
C 1.1285220 -0.4101790 -0.5255830
C -0.1387640 -0.4339910 -0.9755530
H -2.0621819 0.5676940 -0.9107510
H -1.6013790 1.5407640 1.6166570
H 0.6575510 1.5384380 2.4194291
H 2.5806630 0.5658430 0.7403190
H 1.7300000 -1.3092370 -0.6356670
H 0.6618160 -0.2537960 2.4212430
H -1.6083601 -0.2510690 1.6235380
H 1.3818380 1.6717449 0.0077810
H -0.6499450 1.6573830 -0.7329940
N -0.6396940 -1.6609811 -1.5442080
H -1.5125090 -1.9103180 -1.0840200
H -0.8705230 -1.5396450 -2.5273330
18
comment:c
C -1.0358810 0.6520630 -0.5252380
C -1.0351700 0.6415350 1.3387380
C 0.3952410 0.6405270 1.8420970
C 1.5417531 0.6594310 0.3978050
C 1.1270930 -0.4113190 -0.5239910
C -0.1377590 -0.4366800 -0.9716340
H -2.0617421 0.5662520 -0.8975600
H -1.5974960 1.5375010 1.6169310
H 0.6538390 1.5349760 2.4168320
H 2.5725200 0.5657430 0.7498920
H 1.7366630 -1.3036309 -0.6438920
H 0.6594880 -0.2517590 2.4153261
H -1.6036580 -0.2488110 1.6212209
H 1.3877209 1.6702369 0.0054990
H -0.6528570 1.6546440 -0.7384650
N -0.6400970 -1.6599350 -1.5459991
H -1.5123310 -1.9094520 -1.0847440
H -0.8729810 -1.5356621 -2.5283201
18
comment:c
C -1.0372580 0.6523190 -0.5057240
C -1.0337720 0.6417180 1.3178650
C 0.4066550 0.6407940 1.8244801
C 1.5312060 0.6607150 0.4132330
C 1.1258680 -0.4122210 -0.5219120
C -0.1371870 -0.4392630 -0.9672900
H -2.0616269 0.5644480 -0.8831440
H -1.5931140 1.5343010 1.6151750
H 0.6510320 1.5315731 2.4123700
H 2.5639250 0.5653780 0.7605920
H 1.7437299 -1.2973530 -0.6521210
H 0.6578920 -0.2499370 2.4073770
H -1.5982260 -0.2467500 1.6168801
H 1.3927530 1.6684560 0.0049070
H -0.6561820 1.6514760 -0.7420650
N -0.6405480 -1.6587600 -1.5478920
H -1.5121779 -1.9089240 -1.0858010
H -0.8753670 -1.5311520 -2.5293651
18
comment:c
C -1.0386130 0.6522280 -0.4863280
C -1.0318130 0.6419480 1.2969910
C 0.4174900 0.6411110 1.8066109
C 1.5208650 0.6617890 0.4283470
C 1.1247900 -0.4128880 -0.5193270
C -0.1370060 -0.4417820 -0.9624390
H -2.0618820 0.5622340 -0.8674970
H -1.5882860 1.5312090 1.6114720
H 0.6490970 1.5282741 2.4061480
H 2.5549450 0.5647470 0.7724220
H 1.7511970 -1.2903330 -0.6603380
H 0.6569290 -0.2483790 2.3975229
H -1.5920900 -0.2449190 1.6106859
H 1.3970020 1.6665241 0.0059000
H -0.6598960 1.6479390 -0.7439550
N -0.6410530 -1.6574180 -1.5499070
H -1.5120590 -1.9087600 -1.0872420
H -0.8776890 -1.5259590 -2.5304670
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