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Neurodye RH 421 |
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ID: API-28646 CAS:107610-19-5 Supplier:APIchem SMILES:S(=O)(=O)([O-])CCCC[n+]1ccc(cc1)/C=C/C=C/c1ccc(N(CCCCC)CCCCC)cc1 ChemMol.com FORMULA: C29H42N2O3S
MASS: 498.7204
EXACT MASS: 498.2916142
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 N 5 N 6
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S 1 0.0000
O 2 1.0000 0.0000
O 3 1.0000 1.4142 0.0000
O 4 1.0000 1.4142 2.0000 0.0000
N 5 13.4536 14.4222 13.7451 13.2315 0.0000
N 6 4.3589 5.2915 4.8440 4.0664 9.1651 0.0000
C 7 14.1775 15.1328 14.5142 13.9047 1.0001 9.8489
C 8 13.7477 14.7309 13.9713 13.5943 1.0000 9.5394
C 9 14.7309 15.7162 14.9398 14.5878 1.7320 10.5357
C 10 15.1328 16.0935 15.4487 14.8775 1.7321 10.8167
C 11 15.0997 16.0935 15.2468 15.0179 2.6457 11.0000
C 12 15.8745 16.8226 16.2294 15.5759 2.6458 11.5326
C 13 12.4900 13.4536 12.8034 12.2504 1.0000 8.1853
C 14 16.0935 17.0880 16.2316 16.0167 3.4641 12.0000
C 15 16.8226 17.7764 17.1579 16.5411 3.4641 12.4900
C 16 11.7898 12.7672 12.0497 11.6105 1.7320 7.5498
C 17 12.2882 13.2288 12.6752 11.9725 1.7321 7.9373
C 18 2.6457 3.6055 3.1196 2.5036 10.8167 1.7321
C 19 16.5227 17.5214 16.6052 16.5005 4.3589 12.5300
C 20 17.5784 18.5203 17.9478 17.2591 4.3589 13.2287
C 21 1.7320 2.6457 2.3942 1.5060 11.7898 2.6458
C 22 3.4641 4.3589 4.0576 3.0880 10.1489 1.0000
C 23 10.8167 11.7898 11.0994 10.6209 2.6457 6.5574
C 24 11.3578 12.2882 11.7754 11.0155 2.6458 7.0000
C 25 10.5830 11.5326 10.9512 10.2991 3.0000 6.2450
C 26 1.0000 2.0000 1.4142 1.4142 12.4900 3.4641
C 27 9.6437 10.5830 10.0463 9.3312 4.0000 5.2915
C 28 4.5826 5.5678 4.8715 4.5020 8.8882 1.0001
C 29 5.1962 6.0828 5.7616 4.7753 8.5440 1.0000
C 30 6.2450 7.2111 6.5928 6.0445 7.2111 2.0000
C 31 5.5678 6.5574 5.8079 5.5016 7.9373 1.7321
C 32 6.0828 7.0000 6.5724 5.7275 7.5498 1.7320
C 33 8.8882 9.8489 9.2302 8.6489 4.5826 4.5826
C 34 7.2111 8.1854 7.5143 7.0382 6.2450 3.0000
C 35 7.9373 8.8882 8.3184 7.6684 5.5678 3.6055
H 36 13.7521 14.7423 13.9318 13.6435 1.5968 9.6111
H 37 13.1359 14.1204 13.3538 12.9915 1.0813 8.9413
H 38 13.6927 14.6399 14.0561 13.3943 1.0813 9.3497
H 39 14.4769 15.4206 14.8479 14.1668 1.5968 10.1293
H 40 15.6347 16.6015 15.9273 15.4015 2.1829 11.3365
H 41 14.8652 15.8354 15.1464 14.6470 1.4155 10.5806
H 42 14.7456 15.7232 14.9950 14.5608 1.4155 10.4967
H 43 15.3422 16.3263 15.5564 15.1908 2.1828 11.1349
H 44 15.1493 16.1467 15.2559 15.1082 3.1512 11.1245
H 45 14.4973 15.4921 14.6360 14.4268 2.4059 10.4196
H 46 15.3984 16.3384 15.7774 15.0763 2.4059 11.0470
H 47 16.1852 17.1224 16.5703 15.8540 3.1513 11.8315
H 48 17.3154 18.2754 17.6293 17.0545 3.8917 12.9961
H 49 16.5406 17.5036 16.8453 16.2918 3.1021 12.2299
H 50 16.0640 17.0540 16.2400 15.9489 3.1021 11.9080
H 51 16.6962 17.6898 16.8419 16.6095 3.8917 12.5844
H 52 11.9885 12.9748 12.2003 11.8576 1.8396 7.8169
H 53 12.7736 13.7035 13.1871 12.4270 1.8397 8.4157
H 54 3.1512 4.1347 3.4983 3.1020 10.3078 1.4156
H 55 2.4059 3.4019 2.7017 2.5055 11.0823 2.1829
H 56 17.0774 18.0752 17.1753 17.0378 4.6403 13.0488
H 57 16.8132 17.8130 16.8625 16.8234 4.9340 12.8866
H 58 15.9728 16.9722 16.0388 15.9693 4.1517 12.0208
H 59 17.1879 18.1205 17.5832 16.8428 4.1517 12.8315
H 60 18.0589 18.9933 18.4478 17.7180 4.9340 13.7034
H 61 17.9818 18.9319 18.3262 17.6873 4.6403 13.6427
H 62 1.4156 2.1997 2.2716 0.9207 12.3159 3.1512
H 63 2.1829 2.9967 2.9527 1.6769 11.5644 2.4059
H 64 3.1022 3.9317 3.8094 2.5952 10.6912 1.5967
H 65 3.8917 4.7287 4.5641 3.3853 9.9557 1.0812
H 66 10.3964 11.3783 10.6399 10.2451 3.1407 6.1987
H 67 11.2927 12.2027 11.7584 10.8991 3.1408 6.9386
H 68 1.5967 2.5913 1.7679 1.9934 11.9946 3.1022
H 69 1.0812 1.9884 0.9736 1.8413 12.7750 3.8918
H 70 4.2029 5.2004 4.3957 4.2434 9.3512 1.4158
H 71 5.2330 6.0634 5.8868 4.7026 8.8161 1.4157
H 72 9.5669 10.4836 10.0263 9.1936 4.3433 5.2100
H 73 5.8193 6.8179 5.9601 5.8486 7.8437 2.2901
H 74 6.6018 7.4970 7.1312 6.1899 7.1975 2.2900
H 75 9.0479 10.0242 9.3267 8.8737 4.4186 4.8212
H 76 7.4070 8.3955 7.6325 7.3126 6.1257 3.3533
H 77 7.8437 8.7695 8.2942 7.5003 5.8193 3.4849
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 2.0000 1.0000 0.0000
C 10 1.0000 2.0000 1.7321 0.0000
C 11 3.0000 1.7320 1.0000 2.6458 0.0000
C 12 1.7320 3.0000 2.6458 1.0000 3.4641 0.0000
C 13 1.7321 1.7320 2.6457 2.6458 3.4641 3.4641
C 14 3.6056 2.6457 1.7320 3.0000 1.0000 3.6055
C 15 2.6457 3.6056 3.0000 1.7320 3.6055 1.0000
C 16 2.6458 2.0000 3.0000 3.4641 3.6055 4.3589
C 17 2.0000 2.6458 3.4641 3.0000 4.3589 3.6055
C 18 11.5326 11.1355 12.1244 12.4900 12.5300 13.2288
C 19 4.5827 3.4641 2.6458 4.0001 1.7321 4.5826
C 20 3.4641 4.5826 4.0000 2.6457 4.5826 1.7320
C 21 12.4900 12.1244 13.1149 13.4536 13.5278 14.1775
C 22 10.8167 10.5357 11.5326 11.7898 12.0000 12.4900
C 23 3.4641 3.0000 4.0000 4.3589 4.5826 5.1962
C 24 3.0000 3.4641 4.3589 4.0000 5.1962 4.5826
C 25 3.6056 3.6055 4.5826 4.5826 5.2915 5.2915
C 26 13.2288 12.7672 13.7477 14.1775 14.1067 14.9332
C 27 4.5826 4.5826 5.5678 5.5678 6.2450 6.2450
C 28 9.6437 9.1652 10.1489 10.5830 10.5357 11.3578
C 29 9.1652 9.0000 10.0000 10.1489 10.5357 10.8167
C 30 7.9373 7.5498 8.5440 8.8882 9.0000 9.6437
C 31 8.7178 8.1854 9.1652 9.6437 9.5394 10.4403
C 32 8.1854 8.0000 9.0000 9.1652 9.5394 9.8489
C 33 5.2915 5.0000 6.0000 6.2450 6.5574 7.0000
C 34 7.0000 6.5574 7.5498 7.9373 8.0000 8.7178
C 35 6.2450 6.0000 7.0000 7.2111 7.5498 7.9373
H 36 2.3452 0.6200 1.0812 2.5069 1.4155 3.4977
H 37 2.0296 0.6200 1.5967 2.5069 2.1828 3.4978
H 38 0.6200 2.0295 2.5068 1.5967 3.4977 2.1829
H 39 0.6199 2.3451 2.5068 1.0812 3.4977 1.4155
H 40 1.5967 2.1943 1.6278 0.6200 2.3874 1.0813
H 41 1.0812 1.4332 1.1267 0.6200 2.0783 1.5968
H 42 1.4332 1.0812 0.6200 1.1267 1.5968 2.0783
H 43 2.1943 1.5967 0.6200 1.6278 1.0813 2.3874
H 44 3.5889 2.1829 1.5968 3.2657 0.6200 4.0761
H 45 2.9562 1.4156 1.0813 2.8114 0.6200 3.7221
H 46 1.4155 2.9561 2.8113 1.0812 3.7220 0.6200
H 47 2.1829 3.5889 3.2657 1.5968 4.0761 0.6200
H 48 3.1512 3.8981 3.1671 2.1828 3.6166 1.5967
H 49 2.4059 3.1102 2.4267 1.4155 2.9898 1.0812
H 50 3.1102 2.4059 1.4155 2.4267 1.0812 2.9899
H 51 3.8982 3.1512 2.1829 3.1671 1.5967 3.6167
H 52 2.8292 1.7732 2.7431 3.5192 3.2069 4.4726
H 53 1.7732 2.8292 3.5192 2.7431 4.4726 3.2069
H 54 11.0470 10.5973 11.5817 11.9946 11.9661 12.7537
H 55 11.8315 11.3520 12.3322 12.7750 12.6939 13.5412
H 56 4.7391 3.8121 2.9083 4.0478 2.1114 4.5068
H 57 5.1928 4.0130 3.2380 4.6201 2.2901 5.1928
H 58 4.5068 3.1995 2.5121 4.0479 1.5201 4.7391
H 59 3.1995 4.5067 4.0478 2.5121 4.7390 1.5200
H 60 4.0130 5.1927 4.6200 3.2379 5.1927 2.2900
H 61 3.8121 4.7390 4.0477 2.9083 4.5067 2.1114
H 62 12.9961 12.6741 13.6674 13.9665 14.0978 14.6724
H 63 12.2299 11.9451 12.9410 13.2043 13.3947 13.8992
H 64 11.3366 11.1019 12.1003 12.3160 12.5844 12.9961
H 65 10.5807 10.3954 11.3952 11.5644 11.9080 12.2299
H 66 4.0130 3.3533 4.3433 4.8708 4.8212 5.7415
H 67 3.3533 4.0130 4.8708 4.3433 5.7415 4.8212
H 68 12.7537 12.2442 13.2195 13.6927 13.5575 14.4663
H 69 13.5413 13.0096 13.9809 14.4769 14.3009 15.2560
H 70 10.1334 9.5825 10.5567 11.0592 10.9007 11.8552
H 71 9.3864 9.3255 10.3240 10.3790 10.9007 11.0048
H 72 4.8212 5.0104 5.9770 5.8193 6.7056 6.4222
H 73 8.6686 8.0178 8.9813 9.5669 9.2965 10.3993
H 74 7.7823 7.7087 8.7066 8.7718 9.2965 9.4183
H 75 5.2100 4.7206 5.7153 6.1257 6.1987 6.9386
H 76 6.9387 6.3470 7.3256 7.8438 7.7087 8.6686
H 77 6.4222 6.3328 7.3297 7.4071 7.9350 8.0774
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 4.3589 0.0000
C 15 4.3589 3.4641 0.0000
C 16 1.0000 4.5826 5.1962 0.0000
C 17 1.0001 5.1962 4.5826 1.7321 0.0000
C 18 9.8489 13.5278 14.1775 9.1652 9.6437 0.0000
C 19 5.1962 1.0001 4.3590 5.2915 6.0828 14.0000
C 20 5.1962 4.3589 1.0000 6.0828 5.2915 14.9332
C 21 10.8167 14.5258 15.1328 10.1489 10.5830 1.0000
C 22 9.1651 13.0000 13.4536 8.5440 8.8882 1.0001
C 23 1.7320 5.5678 6.0828 1.0000 2.0000 8.1854
C 24 1.7321 6.0828 5.5678 2.0000 1.0000 8.7178
C 25 2.0000 6.2450 6.2450 1.7320 1.7321 7.9373
C 26 11.5326 15.0997 15.8745 10.8167 11.3578 1.7320
C 27 3.0000 7.2111 7.2111 2.6457 2.6458 7.0000
C 28 7.9373 11.5326 12.2882 7.2111 7.8103 2.0000
C 29 7.5498 11.5326 11.7898 7.0000 7.2111 2.6458
C 30 6.2450 10.0000 10.5830 5.5678 6.0828 3.6056
C 31 7.0000 10.5357 11.3578 6.2450 6.9283 3.0000
C 32 6.5574 10.5357 10.8167 6.0000 6.2450 3.4641
C 33 3.6055 7.5498 7.9373 3.0000 3.4641 6.2450
C 34 5.2915 9.0000 9.6437 4.5826 5.1962 4.5826
C 35 4.5826 8.5440 8.8882 4.0000 4.3589 5.2915
H 36 2.1829 2.4059 4.0024 2.1944 3.1513 11.1642
H 37 1.4156 3.1512 4.1713 1.4332 2.4060 10.5277
H 38 1.4156 4.1712 3.1512 2.4059 1.4332 11.0470
H 39 2.1829 4.0023 2.4059 3.1512 2.1943 11.8315
H 40 3.1512 2.5563 1.4156 3.8917 3.5889 12.9961
H 41 2.4059 2.5563 2.1829 3.1021 2.9561 12.2299
H 42 2.4059 2.1829 2.5563 2.9561 3.1021 12.1209
H 43 3.1512 1.4156 2.5563 3.5889 3.8917 12.7319
H 44 3.8917 1.0812 4.1713 3.8982 4.8282 12.6103
H 45 3.1022 1.5967 4.0024 3.1102 4.0507 11.9353
H 46 3.1022 4.0023 1.5967 4.0507 3.1102 12.7537
H 47 3.8918 4.1713 1.0812 4.8282 3.8982 13.5413
H 48 4.8281 3.3038 0.6200 5.6148 5.1245 14.6724
H 49 4.0506 2.8555 0.6200 4.8210 4.3997 13.8992
H 50 4.0506 0.6199 2.8556 4.3997 4.8211 13.4735
H 51 4.8281 0.6200 3.3039 5.1245 5.6148 14.1238
H 52 1.4157 4.2029 5.2330 0.6200 2.2901 9.3864
H 53 1.4158 5.2330 4.2029 2.2901 0.6200 10.1334
H 54 9.3497 12.9623 13.6927 8.6390 9.1852 0.6200
H 55 10.1293 13.6876 14.4769 9.4041 9.9776 0.6199
H 56 5.5322 1.1766 4.1518 5.7166 6.3723 14.5402
H 57 5.7415 1.6200 4.9340 5.7745 6.6487 14.3201
H 58 4.9156 1.1767 4.6403 4.9081 5.8450 13.4667
H 59 4.9156 4.6402 1.1766 5.8449 4.9081 14.5456
H 60 5.7415 4.9339 1.6199 6.6486 5.7744 15.4157
H 61 5.5322 4.1517 1.1766 6.3723 5.7166 15.3361
H 62 11.3365 15.0968 15.6347 10.6912 11.0710 1.5967
H 63 10.5806 14.3946 14.8652 9.9557 10.2957 1.0812
H 64 9.7024 13.5843 13.9665 9.1061 9.3908 1.0813
H 65 8.9627 12.9067 13.2043 8.3962 8.6245 1.5968
H 66 2.2900 5.8193 6.6018 1.4158 2.6200 7.7823
H 67 2.2901 6.6018 5.8193 2.6200 1.4158 8.6686
H 68 11.0470 14.5479 15.3984 10.3078 10.9081 1.4155
H 69 11.8315 15.2883 16.1852 11.0824 11.7019 2.1829
H 70 8.4157 11.8930 12.7736 7.6540 8.3334 1.7732
H 71 7.8169 11.8930 11.9885 7.3297 7.4071 2.8292
H 72 3.3533 7.6540 7.4070 3.1408 2.8292 6.9387
H 73 6.9386 10.2861 11.2927 6.1257 6.9559 3.3533
H 74 6.1987 10.2861 10.3964 5.7153 5.8142 4.0130
H 75 3.4849 7.1975 7.8437 2.7431 3.5192 6.4222
H 76 5.2100 8.7066 9.5669 4.4187 5.2331 4.8212
H 77 4.8212 8.9210 9.0479 4.3433 4.4727 5.2100
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.1962 0.0000
C 21 15.0000 15.8745 0.0000
C 22 13.5278 14.1774 1.7321 0.0000
C 23 6.2450 6.9282 9.1652 7.5498 0.0000
C 24 6.9283 6.2450 9.6437 7.9373 1.7321 0.0000
C 25 7.0000 7.0000 8.8882 7.2111 1.0000 1.0001
C 26 15.5242 16.6433 1.0000 2.6458 9.8489 10.4403
C 27 7.9373 7.9373 7.9373 6.2450 1.7320 1.7321
C 28 12.0000 13.0767 3.0000 1.7321 6.2450 6.9283
C 29 12.1244 12.4900 3.4641 1.7320 6.0000 6.2450
C 30 10.5357 11.3578 4.5826 3.0000 4.5826 5.1962
C 31 11.0000 12.1655 4.0000 2.6458 5.2915 6.0828
C 32 11.1355 11.5326 4.3589 2.6457 5.0000 5.2915
C 33 8.1854 8.7178 7.2111 5.5678 2.0000 2.6458
C 34 9.5394 10.4403 5.5678 4.0000 3.6055 4.3589
C 35 9.1652 9.6437 6.2450 4.5826 3.0000 3.4641
H 36 3.1021 4.9969 12.1595 10.6108 3.1671 3.8918
H 37 3.8917 5.1332 11.5181 9.9389 2.4267 3.1022
H 38 5.1332 3.8917 11.9946 10.3078 3.1022 2.4267
H 39 4.9969 3.1021 12.7750 11.0823 3.8917 3.1671
H 40 3.5476 2.4059 13.9665 12.3159 4.8281 4.5875
H 41 3.5476 3.1512 13.2043 11.5644 4.0506 3.9399
H 42 3.1513 3.5475 13.1034 11.4876 3.9399 4.0506
H 43 2.4060 3.5475 13.7210 12.1306 4.5875 4.8281
H 44 1.4155 5.1331 13.6101 12.1231 4.8385 5.6149
H 45 2.1829 4.9969 12.9339 11.4194 4.0630 4.8211
H 46 4.9969 2.1829 13.6927 11.9946 4.8211 4.0630
H 47 5.1332 1.4155 14.4769 12.7750 5.6149 4.8385
H 48 4.1189 1.0813 15.6347 13.9665 6.5338 6.1176
H 49 3.7689 1.5968 14.8652 13.2043 5.7469 5.3983
H 50 1.5968 3.7689 14.4678 12.9067 5.3983 5.7470
H 51 1.0813 4.1189 15.1211 13.5843 6.1177 6.5339
H 52 4.8399 6.1647 10.3790 8.8161 1.4158 2.6200
H 53 6.1648 4.8399 11.0592 9.3512 2.6200 1.4158
H 54 13.4191 14.4663 1.5967 1.0813 7.6679 8.2784
H 55 14.1209 15.2560 1.0812 1.5968 8.4393 9.0740
H 56 0.6200 4.9156 15.5400 14.0479 6.6898 7.2581
H 57 0.6200 5.7415 15.3194 13.8811 6.7056 7.4716
H 58 0.6200 5.5323 14.4664 13.0163 5.8323 6.6400
H 59 5.5323 0.6200 15.4758 13.7685 6.6400 5.8323
H 60 5.7415 0.6200 16.3482 14.6425 7.4716 6.7055
H 61 4.9156 0.6200 16.2871 14.6012 7.2581 6.6898
H 62 15.5840 16.3603 0.6200 2.1829 9.7024 10.1194
H 63 14.9048 15.5823 0.6200 1.4155 8.9627 9.3390
H 64 14.1238 14.6724 1.4156 0.6200 8.1090 8.4274
H 65 13.4735 13.8992 2.1829 0.6199 7.3967 7.6548
H 66 6.4222 7.4716 8.7718 7.1975 0.6200 2.2901
H 67 7.4716 6.4222 9.5669 7.8437 2.2901 0.6200
H 68 14.9563 16.1832 1.0812 2.4059 9.3497 10.0076
H 69 15.6774 16.9743 1.5968 3.1513 10.1293 10.8037
H 70 12.3217 13.5796 2.7431 1.8397 6.7056 7.4716
H 71 12.5174 12.6532 3.5192 1.8396 6.3328 6.4222
H 72 8.4158 8.0774 7.8438 6.1257 2.2901 1.8397
H 73 10.7035 12.1303 4.3433 3.1408 5.2100 6.1648
H 74 10.9281 11.0835 4.8708 3.1407 4.7206 4.8399
H 75 7.7823 8.6686 7.4071 5.8193 1.7732 2.8292
H 76 9.1959 10.3993 5.8193 4.3433 3.4849 4.4727
H 77 9.5825 9.7593 6.1257 4.4186 3.3533 3.5192
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 9.6437 0.0000
C 27 1.0000 8.7178 0.0000
C 28 6.0828 3.6055 5.1962 0.0000
C 29 5.5678 4.3589 4.5826 1.7321 0.0000
C 30 4.3589 5.2915 3.4641 1.7321 1.7320 0.0000
C 31 5.1962 4.5826 4.3589 1.0000 2.0000 1.0001
C 32 4.5826 5.1962 3.6055 2.0000 1.0000 1.0000
C 33 1.7320 7.9373 1.0000 4.3589 4.0000 2.6457
C 34 3.4641 6.2450 2.6457 2.6458 2.6457 1.0000
C 35 2.6457 7.0000 1.7320 3.4641 3.0000 1.7320
H 36 3.8982 12.7634 4.8385 9.1765 9.1281 7.6120
H 37 3.1102 12.1539 4.0630 8.5535 8.4201 6.9482
H 38 3.1102 12.7537 4.0630 9.1852 8.6390 7.4664
H 39 3.8982 13.5412 4.8385 9.9776 9.4041 8.2566
H 40 5.1245 14.6724 6.1177 11.0710 10.6912 9.3908
H 41 4.3997 13.8992 5.3983 10.2957 9.9557 8.6244
H 42 4.3997 13.7713 5.3983 10.1659 9.9111 8.5212
H 43 5.1245 14.3603 6.1176 10.7597 10.5847 9.1464
H 44 5.6193 14.1522 6.5415 10.6108 10.7100 9.1281
H 45 4.8263 13.5032 5.7557 9.9389 9.9758 8.4201
H 46 4.8263 14.4663 5.7557 10.9081 10.3078 9.1851
H 47 5.6193 15.2560 6.5416 11.7019 11.0824 9.9776
H 48 6.7558 16.3603 7.7334 12.7651 12.3159 11.0710
H 49 5.9981 15.5823 6.9829 11.9842 11.5644 10.2956
H 50 5.9981 15.0754 6.9829 11.4876 11.3952 9.9111
H 51 6.7558 15.7034 7.7334 12.1306 12.1003 10.5847
H 52 2.2900 11.0048 3.1407 7.4071 7.3297 5.8193
H 53 2.2901 11.8552 3.1408 8.3334 7.6540 6.6018
H 54 7.4664 2.1829 6.5507 1.4332 2.4059 3.1102
H 55 8.2566 1.4155 7.3455 2.1943 3.1512 3.8982
H 56 7.3996 16.0800 8.3563 12.5407 12.6173 11.0509
H 57 7.4970 15.8134 8.4157 12.3217 12.5174 10.9007
H 58 6.6344 14.9734 7.5460 11.4673 11.6436 10.0323
H 59 6.6344 16.2634 7.5460 12.7170 12.0684 10.9906
H 60 7.4970 17.1320 8.4157 13.5796 12.9439 11.8551
H 61 7.3996 17.0373 8.3563 13.4554 12.9276 11.7462
H 62 9.3908 1.0813 8.4274 3.5889 3.8917 5.1245
H 63 8.6244 1.5968 7.6548 2.9561 3.1021 4.3997
H 64 7.7334 2.4059 6.7558 2.3451 2.1829 3.5889
H 65 6.9829 3.1512 5.9981 2.0295 1.4155 2.9560
H 66 1.4157 9.4183 1.8396 5.8142 5.7153 4.2029
H 67 1.4158 10.3993 1.8397 6.9559 6.1257 5.2330
H 68 9.1851 0.6200 8.2784 3.1102 4.0507 4.8263
H 69 9.9776 0.6200 9.0740 3.8982 4.8282 5.6193
H 70 6.6018 3.2069 5.7415 0.6200 2.2901 2.2901
H 71 5.8193 4.4726 4.8212 2.2901 0.6200 2.2900
H 72 1.4158 8.6686 0.6201 5.2331 4.4187 3.5192
H 73 5.2330 4.8212 4.4726 1.4158 2.6200 1.4158
H 74 4.2029 5.7415 3.2069 2.6200 1.4158 1.4157
H 75 1.8396 8.0774 1.4157 4.4727 4.3433 2.8292
H 76 3.5192 6.4222 2.8292 2.8292 3.1408 1.4158
H 77 2.8292 6.9386 1.8397 3.5192 2.7431 1.8396
C 31 C 32 C 33 C 34 C 35 H 36
------------------------------------------------------------------
C 31 0.0000
C 32 1.7321 0.0000
C 33 3.4641 3.0000 0.0000
C 34 1.7321 1.7320 1.7320 0.0000
C 35 2.6458 2.0000 1.0000 1.0000 0.0000
H 36 8.1849 8.1307 5.1441 6.6126 6.1381 0.0000
H 37 7.5715 7.4204 4.4225 5.9534 5.4216 0.7971
H 38 8.2784 7.6679 4.8263 6.5507 5.7557 2.6463
H 39 9.0740 8.4393 5.6193 7.3455 6.5415 2.9532
H 40 10.1194 9.7024 6.7558 8.4274 7.7334 2.5913
H 41 9.3390 8.9627 5.9981 7.6548 6.9829 1.9015
H 42 9.1957 8.9132 5.9239 7.5383 6.9193 1.4515
H 43 9.7778 9.5849 6.5860 8.1542 7.5856 1.6888
H 44 9.6111 9.7205 6.7707 8.1307 7.7497 1.7320
H 45 8.9413 8.9823 6.0148 7.4204 7.0009 0.9350
H 46 10.0076 9.3497 6.5507 8.2784 7.4664 3.5152
H 47 10.8037 10.1293 7.3456 9.0740 8.2567 4.1033
H 48 11.8230 11.3365 8.4274 10.1194 9.3908 4.2225
H 49 11.0379 10.5806 7.6548 9.3389 8.6244 3.4597
H 50 10.4967 10.3954 7.3967 8.9132 8.3962 2.3120
H 51 11.1349 11.1019 8.1090 9.5849 9.1061 2.9752
H 52 6.4222 6.3328 3.3533 4.8212 4.3433 1.7992
H 53 7.4716 6.7056 4.0130 5.7415 4.8708 3.3947
H 54 2.4267 3.1022 5.7557 4.0630 4.8263 10.6092
H 55 3.1671 3.8917 6.5415 4.8385 5.6193 11.3483
H 56 11.5411 11.6242 8.6545 10.0523 9.6423 3.5239
H 57 11.3227 11.5354 8.6142 9.9098 9.5825 3.6062
H 58 10.4677 10.6605 7.7374 9.0399 8.7060 2.7563
H 59 11.8235 11.1230 8.3631 10.0930 9.2665 4.9773
H 60 12.6801 11.9968 9.2230 10.9510 10.1333 5.6144
H 61 12.5290 11.9603 9.1009 10.8121 10.0449 5.0924
H 62 4.5875 4.8281 7.7334 6.1177 6.7558 12.7228
H 63 3.9399 4.0506 6.9829 5.3983 5.9981 12.0109
H 64 3.2657 3.1512 6.1177 4.5875 5.1245 11.1904
H 65 2.8113 2.4059 5.3983 3.9399 4.3997 10.5060
H 66 4.8399 4.7206 1.7732 3.2069 2.7431 3.4185
H 67 6.1648 5.2100 2.8292 4.4726 3.5192 4.4691
H 68 4.0630 4.8211 7.4664 5.7557 6.5507 12.2246
H 69 4.8385 5.6149 8.2567 6.5416 7.3456 12.9781
H 70 1.4158 2.6200 4.8708 3.1408 4.0130 9.5626
H 71 2.6200 1.4158 4.3433 3.1407 3.3533 9.4874
H 72 4.4727 3.4849 1.4158 2.8292 1.8397 5.3140
H 73 0.6200 2.2901 3.5192 1.8397 2.8292 7.9721
H 74 2.2901 0.6200 2.7431 1.8396 1.7732 7.8817
H 75 3.5192 3.3533 0.6200 1.8397 1.4158 4.7983
H 76 1.8397 2.2901 1.8397 0.6201 1.4158 6.3474
H 77 2.8292 1.7732 1.4158 1.4157 0.6200 6.5195
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.1562 0.0000
H 39 2.6463 0.7971 0.0000
H 40 2.7728 2.2063 1.6888 0.0000
H 41 1.9884 1.6888 1.4514 0.7971 0.0000
H 42 1.6888 1.9884 1.9014 1.1417 0.5109 0.0000
H 43 2.2064 2.7727 2.5912 1.3079 1.1417 0.7971
H 44 2.5291 4.0618 4.1032 2.9967 2.6948 2.2064
H 45 1.7320 3.3740 3.5152 2.6819 2.1997 1.6889
H 46 3.3740 1.7320 0.9350 1.4515 1.6888 2.1996
H 47 4.0619 2.5292 1.7321 1.6889 2.2064 2.6948
H 48 4.4926 3.6917 2.9752 1.7320 2.5291 2.8195
H 49 3.6998 2.9752 2.3120 0.9350 1.7320 2.0361
H 50 2.9752 3.6998 3.4597 1.9514 2.0362 1.7321
H 51 3.6917 4.4926 4.2225 2.6413 2.8195 2.5292
H 52 1.1540 2.7169 3.3946 3.8653 3.0690 2.8258
H 53 2.7170 1.1541 1.7992 3.3572 2.8258 3.0690
H 54 9.9861 10.5755 11.3646 12.4900 11.7178 11.5946
H 55 10.7386 11.3646 12.1547 13.2651 12.4900 12.3580
H 56 4.2935 5.3199 5.0924 3.5320 3.6693 3.3355
H 57 4.4026 5.7361 5.6144 4.1642 4.1642 3.7600
H 58 3.5532 5.0166 4.9773 3.6693 3.5321 3.0829
H 59 5.0166 3.5532 2.7563 2.4200 3.0828 3.5320
H 60 5.7361 4.4026 3.6062 3.0231 3.7599 4.1641
H 61 5.3199 4.2935 3.5239 2.5475 3.3355 3.6692
H 62 12.0711 12.4900 13.2651 14.4877 13.7314 13.6423
H 63 11.3462 11.7178 12.4900 13.7314 12.9799 12.9014
H 64 10.5093 10.8167 11.5846 12.8504 12.1058 12.0415
H 65 9.8098 10.0533 10.8167 12.1058 11.3683 11.3178
H 66 2.7467 3.6870 4.4690 5.3074 4.5177 4.3562
H 67 3.6871 2.7467 3.4185 4.9496 4.3562 4.5177
H 68 11.6287 12.2915 13.0826 14.1774 13.3995 13.2586
H 69 12.3928 13.0826 13.8744 14.9574 14.1775 14.0299
H 70 8.9665 9.6911 10.4862 11.5328 10.7509 10.6009
H 71 8.7595 8.8401 9.5892 10.9369 10.2190 10.2026
H 72 4.5254 4.2619 5.0067 6.3937 5.7092 5.7571
H 73 7.3991 8.2623 9.0593 10.0169 9.2277 9.0525
H 74 7.1468 7.2454 8.0040 9.3246 8.6022 8.5826
H 75 4.1202 4.7986 5.5955 6.6012 5.8234 5.6990
H 76 5.7325 6.5304 7.3274 8.3040 7.5188 7.3630
H 77 5.7762 5.8977 6.6669 7.9536 7.2260 7.2027
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.6889 0.0000
H 45 1.4516 0.7971 0.0000
H 46 2.6818 4.3419 3.8882 0.0000
H 47 2.9967 4.6853 4.3420 0.7971 0.0000
H 48 2.6412 4.1346 4.0851 2.2063 1.6888 0.0000
H 49 1.9513 3.5518 3.4019 1.6888 1.4515 0.7971
H 50 0.9350 1.4514 1.6888 3.4019 3.5519 2.7302
H 51 1.7321 1.6888 2.2063 4.0851 4.1347 3.0400
H 52 3.3572 3.4290 2.6630 4.2428 4.9904 5.5965
H 53 3.8653 4.9904 4.2428 2.6630 3.4290 4.7740
H 54 12.1922 12.0342 11.3678 12.2915 13.0826 14.1774
H 55 12.9449 12.7449 12.0914 13.0826 13.8744 14.9574
H 56 2.5475 1.9300 2.6420 4.9773 5.0166 3.8351
H 57 3.0232 1.8777 2.6726 5.6144 5.7361 4.6606
H 58 2.4201 1.0254 1.8217 5.0924 5.3200 4.4712
H 59 3.6692 5.3199 5.0924 1.8217 1.0254 1.5201
H 60 4.1641 5.7360 5.6144 2.6726 1.8776 1.6309
H 61 3.5319 5.0165 4.9773 2.6420 1.9300 0.8924
H 62 14.2707 14.1904 13.5072 14.1774 14.9574 16.1448
H 63 13.5407 13.5047 12.8098 13.3995 14.1775 15.3802
H 64 12.6948 12.7169 12.0075 12.4900 13.2651 14.4877
H 65 11.9840 12.0620 11.3396 11.7178 12.4900 13.7314
H 66 4.9496 5.0067 4.2619 5.3920 6.1817 7.0291
H 67 5.3074 6.1817 5.3920 4.2619 5.0067 6.3937
H 68 13.8341 13.5907 12.9511 14.0114 14.8039 15.8745
H 69 14.5968 14.3205 13.6919 14.8039 15.5968 16.6579
H 70 11.1716 10.9464 10.2965 11.4191 12.2148 13.2380
H 71 10.8974 11.1018 10.3541 10.4770 11.2399 12.5298
H 72 6.5026 7.0341 6.2417 5.8977 6.6669 7.9536
H 73 9.5988 9.3314 8.6894 9.9942 10.7913 11.7353
H 74 9.2783 9.5132 8.7576 8.9025 9.6740 10.9301
H 75 6.3172 6.3674 5.6335 6.5303 7.3274 8.3040
H 76 7.9386 7.7980 7.1148 8.2623 9.0594 10.0169
H 77 7.8993 8.1697 7.4056 7.5765 8.3563 9.5729
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 2.2430 0.0000
H 51 2.7302 0.7971 0.0000
H 52 4.7998 4.0920 4.7740 0.0000
H 53 4.0920 4.7998 5.5966 2.8059 0.0000
H 54 13.3995 12.9205 13.5615 8.8401 9.6911 0.0000
H 55 14.1774 13.6604 14.2904 9.5892 10.4862 0.7971
H 56 3.5966 1.6343 0.8924 5.3013 6.3988 13.9641
H 57 4.3543 2.2128 1.6309 5.2915 6.7523 13.7312
H 58 4.0302 1.7880 1.5201 4.4175 5.9861 12.8809
H 59 1.7880 4.0302 4.4712 5.9861 4.4174 14.0927
H 60 2.2128 4.3543 4.6606 6.7522 5.2915 14.9595
H 61 1.6343 3.5966 3.8351 6.3987 5.3013 14.8565
H 62 15.3802 15.0282 15.6891 10.9369 11.5328 2.2063
H 63 14.6190 14.3108 14.9822 10.2190 10.7509 1.6888
H 64 13.7314 13.4808 14.1652 9.3933 9.8369 1.4515
H 65 12.9799 12.7846 13.4808 8.7068 9.0611 1.6888
H 66 6.2361 5.7092 6.3937 1.6200 3.2400 7.2454
H 67 5.7092 6.2361 7.0292 3.2400 1.6200 8.2623
H 68 15.0925 14.5359 15.1542 10.4770 11.4191 1.7320
H 69 15.8745 15.2879 15.8969 11.2399 12.2148 2.5292
H 70 12.4524 11.8743 12.4974 7.8144 8.8689 1.1541
H 71 11.7919 11.7291 12.4497 7.6953 7.8144 2.7169
H 72 7.2260 7.3908 8.1562 3.6739 3.2380 6.5304
H 73 10.9440 10.2814 10.8930 6.2450 7.5229 2.7467
H 74 10.1861 10.1134 10.8382 6.0953 6.2450 3.6870
H 75 7.5187 7.0879 7.7735 3.0000 4.1077 5.8977
H 76 9.2277 8.6587 9.3028 4.5826 5.8081 4.2619
H 77 8.8224 8.7383 9.4678 4.7431 4.9340 4.7986
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 14.6735 0.0000
H 57 14.4179 0.8768 0.0000
H 58 13.5741 1.2399 0.8768 0.0000
H 59 14.8856 5.3060 6.1022 5.8162 0.0000
H 60 15.7516 5.4278 6.2700 6.1022 0.8768 0.0000
H 61 15.6422 4.5762 5.4278 5.3060 1.2399 0.8768
H 62 1.6888 16.1198 15.9102 15.0548 15.9499 16.8243
H 63 1.4514 15.4321 15.2455 14.3849 15.1672 16.0421
H 64 1.6888 14.6397 14.4829 13.6166 14.2511 15.1267
H 65 2.2063 13.9780 13.8494 12.9790 13.4722 14.3482
H 66 8.0040 6.9039 6.8428 5.9661 7.2051 8.0260
H 67 9.0593 7.7784 8.0261 7.2052 5.9661 6.8428
H 68 0.9350 15.5165 15.2370 14.4010 15.8161 16.6813
H 69 1.7321 16.2432 15.9454 15.1159 16.6099 17.4744
H 70 1.7992 12.8748 12.6200 11.7753 13.2335 14.0917
H 71 3.3946 12.9954 12.9282 12.0523 12.2101 13.0868
H 72 7.3274 8.8120 8.9117 8.0478 7.6498 8.5255
H 73 3.4185 11.2588 11.0000 10.1556 11.8154 12.6615
H 74 4.4690 11.3965 11.3522 10.4755 10.6567 11.5326
H 75 6.6669 8.2744 8.1854 7.3098 8.3517 9.1974
H 76 5.0067 9.7269 9.5394 8.6767 10.0836 10.9295
H 77 5.5955 10.0399 10.0209 9.1443 9.3513 10.2247
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 16.7835 0.0000
H 63 16.0107 0.7971 0.0000
H 64 15.1073 1.7320 0.9350 0.0000
H 65 14.3404 2.5291 1.7320 0.7971 0.0000
H 66 7.7784 9.3246 8.6022 7.7735 7.0879 0.0000
H 67 6.9039 10.0169 9.2277 8.3040 7.5188 2.8059
H 68 16.5652 1.4515 1.6888 2.3121 2.9752 8.9025
H 69 17.3532 1.6889 2.2064 2.9753 3.6918 9.6740
H 70 13.9446 3.3572 2.8258 2.3980 2.2859 6.2450
H 71 13.1108 3.8653 3.0690 2.1355 1.3414 6.0953
H 72 8.5286 8.3040 7.5188 6.6013 5.8235 2.4522
H 73 12.4681 4.9496 4.3562 3.7574 3.3700 4.7100
H 74 11.5279 5.3074 4.5177 3.5955 2.8161 4.5097
H 75 9.0169 7.9536 7.2260 6.3937 5.7092 1.3800
H 76 10.7415 6.3937 5.7092 4.9496 4.3562 3.0074
H 77 10.1888 6.6012 5.8234 4.9189 4.1585 3.1864
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 9.9942 0.0000
H 69 10.7913 0.7971 0.0000
H 70 7.5229 2.6630 3.4290 0.0000
H 71 6.2450 4.2428 4.9904 2.8059 0.0000
H 72 1.7320 8.2623 9.0594 5.8081 4.5826 0.0000
H 73 6.3070 4.2619 5.0067 1.6200 3.2400 4.6667
H 74 4.7100 5.3920 6.1817 3.2400 1.6200 3.0074
H 75 3.1269 7.5765 8.3563 4.9340 4.7431 1.9436
H 76 4.6667 5.8977 6.6669 3.2380 3.6739 3.1270
H 77 3.4641 6.5303 7.3274 4.1077 3.0000 1.7321
H 73 H 74 H 75 H 76 H 77
-------------------------------------------------------
H 73 0.0000
H 74 2.8059 0.0000
H 75 3.4641 3.1864 0.0000
H 76 1.7320 2.4522 1.7321 0.0000
H 77 3.1269 1.3800 1.9436 1.9436 0.0000
ATOMIC CHARGES
S 1 -0.0805505889
O 2 -0.7245426612
O 3 -0.1853258705
O 4 -0.1853258705
N 5 -0.3298863231
N 6 -0.2037654319
C 7 0.0121829517
C 8 0.0121829517
C 9 -0.0372394861
C 10 -0.0372394861
C 11 -0.0518866308
C 12 -0.0518866308
C 13 0.0297107633
C 14 -0.0558620901
C 15 -0.0558620901
C 16 -0.0401041509
C 17 -0.0401041509
C 18 0.0083673289
C 19 -0.0652756376
C 20 -0.0652756376
C 21 -0.0287953281
C 22 0.1505249700
C 23 -0.0528458663
C 24 -0.0528458663
C 25 -0.0249162679
C 26 0.0548777927
C 27 -0.0545905980
C 28 0.1717739041
C 29 0.1717739041
C 30 -0.0138658873
C 31 0.0092559090
C 32 0.0092559090
C 33 -0.0611845568
C 34 -0.0542177077
C 35 -0.0611798203
H 36 0.0463586145
H 37 0.0463586145
H 38 0.0463586145
H 39 0.0463586145
H 40 0.0280340185
H 41 0.0280340185
H 42 0.0280340185
H 43 0.0280340185
H 44 0.0265685259
H 45 0.0265685259
H 46 0.0265685259
H 47 0.0265685259
H 48 0.0262652593
H 49 0.0262652593
H 50 0.0262652593
H 51 0.0262652593
H 52 0.0636181688
H 53 0.0636181688
H 54 0.0326884897
H 55 0.0326884897
H 56 0.0229775146
H 57 0.0229775146
H 58 0.0229775146
H 59 0.0229775146
H 60 0.0229775146
H 61 0.0229775146
H 62 0.0282498109
H 63 0.0282498109
H 64 0.1030267026
H 65 0.1030267026
H 66 0.0624009487
H 67 0.0624009487
H 68 0.0489703246
H 69 0.0489703246
H 70 0.1376170492
H 71 0.1376170492
H 72 0.0623437517
H 73 0.0682550635
H 74 0.0682550635
H 75 0.0617760746
H 76 0.0623484552
H 77 0.0617760931
BOND ANGLES
3 1 2 O2 Sac O- 90.000
4 1 2 O2 Sac O- 90.000
26 1 2 C3 Sac O- 179.974
2 1 3 O- Sac O2 90.000
4 1 3 O2 Sac O2 179.974
26 1 3 C3 Sac O2 90.000
2 1 4 O- Sac O2 90.000
3 1 4 O2 Sac O2 179.974
26 1 4 C3 Sac O2 90.000
2 1 26 O- Sac C3 179.974
1 26 68 Sac C3 HC 160.004
1 26 69 Sac C3 HC 79.997
3 1 26 O2 Sac C3 90.000
1 26 68 Sac C3 HC 160.004
1 26 69 Sac C3 HC 79.997
4 1 26 O2 Sac C3 90.000
1 26 68 Sac C3 HC 160.004
1 26 69 Sac C3 HC 79.997
8 5 7 C3 Npl C3 120.001
5 7 10 Npl C3 C3 119.998
5 7 38 Npl C3 HC 79.998
5 7 39 Npl C3 HC 160.007
13 5 7 Car Npl C3 119.998
5 7 10 Npl C3 C3 119.998
5 7 38 Npl C3 HC 79.998
5 7 39 Npl C3 HC 160.007
7 5 8 C3 Npl C3 120.001
5 8 9 Npl C3 C3 120.001
5 8 36 Npl C3 HC 160.002
5 8 37 Npl C3 HC 80.004
13 5 8 Car Npl C3 120.001
5 8 9 Npl C3 C3 120.001
5 8 36 Npl C3 HC 160.002
5 8 37 Npl C3 HC 80.004
7 5 13 C3 Npl Car 119.998
5 13 16 Npl Car Car 120.001
5 13 17 Npl Car Car 119.998
8 5 13 C3 Npl Car 120.001
5 13 16 Npl Car Car 120.001
5 13 17 Npl Car Car 119.998
28 6 22 Car Nar C3 119.998
6 22 64 Nar C3 HC 160.004
6 22 65 Nar C3 HC 79.995
29 6 22 Car Nar C3 120.001
6 22 64 Nar C3 HC 160.004
6 22 65 Nar C3 HC 79.995
22 6 28 C3 Nar Car 119.998
6 28 31 Nar Car Car 119.998
6 28 70 Nar Car HC 120.000
29 6 28 Car Nar Car 120.001
6 28 31 Nar Car Car 119.998
6 28 70 Nar Car HC 120.000
22 6 29 C3 Nar Car 120.001
6 29 32 Nar Car Car 120.001
6 29 71 Nar Car HC 119.998
28 6 29 Car Nar Car 120.001
6 29 32 Nar Car Car 120.001
6 29 71 Nar Car HC 119.998
38 7 10 HC C3 C3 160.004
7 10 12 C3 C3 C3 120.001
7 10 40 C3 C3 HC 159.996
7 10 41 C3 C3 HC 79.997
39 7 10 HC C3 C3 79.995
7 10 12 C3 C3 C3 120.001
7 10 40 C3 C3 HC 159.996
7 10 41 C3 C3 HC 79.997
10 7 38 C3 C3 HC 160.004
39 7 38 HC C3 HC 80.009
10 7 39 C3 C3 HC 79.995
38 7 39 HC C3 HC 80.009
36 8 9 HC C3 C3 79.997
8 9 11 C3 C3 C3 120.001
8 9 42 C3 C3 HC 79.997
8 9 43 C3 C3 HC 159.996
37 8 9 HC C3 C3 159.996
8 9 11 C3 C3 C3 120.001
8 9 42 C3 C3 HC 79.997
8 9 43 C3 C3 HC 159.996
9 8 36 C3 C3 HC 79.997
37 8 36 HC C3 HC 79.999
9 8 37 C3 C3 HC 159.996
36 8 37 HC C3 HC 79.999
42 9 11 HC C3 C3 160.002
9 11 14 C3 C3 C3 120.001
9 11 44 C3 C3 HC 160.002
9 11 45 C3 C3 HC 80.004
43 9 11 HC C3 C3 80.004
9 11 14 C3 C3 C3 120.001
9 11 44 C3 C3 HC 160.002
9 11 45 C3 C3 HC 80.004
11 9 42 C3 C3 HC 160.002
43 9 42 HC C3 HC 79.999
11 9 43 C3 C3 HC 80.004
42 9 43 HC C3 HC 79.999
40 10 12 HC C3 C3 80.004
10 12 15 C3 C3 C3 120.001
10 12 46 C3 C3 HC 79.995
10 12 47 C3 C3 HC 160.002
41 10 12 HC C3 C3 160.002
10 12 15 C3 C3 C3 120.001
10 12 46 C3 C3 HC 79.995
10 12 47 C3 C3 HC 160.002
12 10 40 C3 C3 HC 80.004
41 10 40 HC C3 HC 79.999
12 10 41 C3 C3 HC 160.002
40 10 41 HC C3 HC 79.999
44 11 14 HC C3 C3 79.997
11 14 19 C3 C3 C3 119.998
11 14 50 C3 C3 HC 79.995
11 14 51 C3 C3 HC 160.004
45 11 14 HC C3 C3 159.996
11 14 19 C3 C3 C3 119.998
11 14 50 C3 C3 HC 79.995
11 14 51 C3 C3 HC 160.004
14 11 44 C3 C3 HC 79.997
45 11 44 HC C3 HC 79.999
14 11 45 C3 C3 HC 159.996
44 11 45 HC C3 HC 79.999
46 12 15 HC C3 C3 160.004
12 15 20 C3 C3 C3 120.001
12 15 48 C3 C3 HC 159.996
12 15 49 C3 C3 HC 79.997
47 12 15 HC C3 C3 79.997
12 15 20 C3 C3 C3 120.001
12 15 48 C3 C3 HC 159.996
12 15 49 C3 C3 HC 79.997
15 12 46 C3 C3 HC 160.004
47 12 46 HC C3 HC 80.007
15 12 47 C3 C3 HC 79.997
46 12 47 HC C3 HC 80.007
17 13 16 Car Car Car 120.001
13 16 23 Car Car Car 120.001
13 16 52 Car Car HC 119.998
16 13 17 Car Car Car 120.001
13 17 24 Car Car Car 119.998
13 17 53 Car Car HC 120.000
50 14 19 HC C3 C3 160.007
14 19 56 C3 C3 HC 89.996
14 19 57 C3 C3 HC 179.974
14 19 58 C3 C3 HC 90.004
51 14 19 HC C3 C3 79.998
14 19 56 C3 C3 HC 89.996
14 19 57 C3 C3 HC 179.974
14 19 58 C3 C3 HC 90.004
19 14 50 C3 C3 HC 160.007
51 14 50 HC C3 HC 80.009
19 14 51 C3 C3 HC 79.998
50 14 51 HC C3 HC 80.009
48 15 20 HC C3 C3 80.004
15 20 59 C3 C3 HC 90.001
15 20 60 C3 C3 HC 179.974
15 20 61 C3 C3 HC 89.999
49 15 20 HC C3 C3 160.002
15 20 59 C3 C3 HC 90.001
15 20 60 C3 C3 HC 179.974
15 20 61 C3 C3 HC 89.999
20 15 48 C3 C3 HC 80.004
49 15 48 HC C3 HC 79.999
20 15 49 C3 C3 HC 160.002
48 15 49 HC C3 HC 79.999
52 16 23 HC Car Car 120.002
16 23 25 Car Car Car 120.001
16 23 66 Car Car HC 120.002
23 16 52 Car Car HC 120.002
53 17 24 HC Car Car 120.002
17 24 25 Car Car Car 119.998
17 24 67 Car Car HC 120.002
24 17 53 Car Car HC 120.002
22 18 21 C3 C3 C3 119.998
18 21 26 C3 C3 C3 120.001
18 21 62 C3 C3 HC 159.996
18 21 63 C3 C3 HC 79.997
54 18 21 HC C3 C3 160.004
18 21 26 C3 C3 C3 120.001
18 21 62 C3 C3 HC 159.996
18 21 63 C3 C3 HC 79.997
55 18 21 HC C3 C3 79.995
18 21 26 C3 C3 C3 120.001
18 21 62 C3 C3 HC 159.996
18 21 63 C3 C3 HC 79.997
21 18 22 C3 C3 C3 119.998
18 22 64 C3 C3 HC 79.998
18 22 65 C3 C3 HC 160.007
54 18 22 HC C3 C3 79.998
18 22 64 C3 C3 HC 79.998
18 22 65 C3 C3 HC 160.007
55 18 22 HC C3 C3 160.007
18 22 64 C3 C3 HC 79.998
18 22 65 C3 C3 HC 160.007
21 18 54 C3 C3 HC 160.004
22 18 54 C3 C3 HC 79.998
55 18 54 HC C3 HC 80.009
21 18 55 C3 C3 HC 79.995
22 18 55 C3 C3 HC 160.007
54 18 55 HC C3 HC 80.009
57 19 56 HC C3 HC 90.000
58 19 56 HC C3 HC 179.974
56 19 57 HC C3 HC 90.000
58 19 57 HC C3 HC 90.000
56 19 58 HC C3 HC 179.974
57 19 58 HC C3 HC 90.000
60 20 59 HC C3 HC 90.000
61 20 59 HC C3 HC 179.974
59 20 60 HC C3 HC 90.000
61 20 60 HC C3 HC 90.000
59 20 61 HC C3 HC 179.974
60 20 61 HC C3 HC 90.000
62 21 26 HC C3 C3 80.004
21 26 68 C3 C3 HC 79.995
21 26 69 C3 C3 HC 160.002
63 21 26 HC C3 C3 160.002
21 26 68 C3 C3 HC 79.995
21 26 69 C3 C3 HC 160.002
26 21 62 C3 C3 HC 80.004
63 21 62 HC C3 HC 79.999
26 21 63 C3 C3 HC 160.002
62 21 63 HC C3 HC 79.999
65 22 64 HC C3 HC 80.009
64 22 65 HC C3 HC 80.009
66 23 25 HC Car Car 119.998
23 25 27 Car Car C2 120.001
25 23 66 Car Car HC 119.998
67 24 25 HC Car Car 120.000
24 25 27 Car Car C2 119.998
25 24 67 Car Car HC 120.000
69 26 68 HC C3 HC 80.007
68 26 69 HC C3 HC 80.007
72 27 33 HC C2 C2 120.002
27 33 35 C2 C2 C2 120.001
27 33 75 C2 C2 HC 119.998
33 27 72 C2 C2 HC 120.002
70 28 31 HC Car Car 120.002
28 31 73 Car Car HC 120.002
31 28 70 Car Car HC 120.002
71 29 32 HC Car Car 120.002
29 32 74 Car Car HC 120.002
32 29 71 Car Car HC 120.002
32 30 31 Car Car Car 120.001
30 31 73 Car Car HC 120.000
34 30 31 C2 Car Car 119.998
30 31 73 Car Car HC 120.000
31 30 32 Car Car Car 120.001
30 32 74 Car Car HC 119.998
34 30 32 C2 Car Car 120.001
30 32 74 Car Car HC 119.998
31 30 34 Car Car C2 119.998
30 34 35 Car C2 C2 120.001
30 34 76 Car C2 HC 119.997
32 30 34 Car Car C2 120.001
30 34 35 Car C2 C2 120.001
30 34 76 Car C2 HC 119.997
75 33 35 HC C2 C2 120.002
33 35 77 C2 C2 HC 120.002
35 33 75 C2 C2 HC 120.002
76 34 35 HC C2 C2 120.002
34 35 77 C2 C2 HC 119.998
35 34 76 C2 C2 HC 120.002
TORSION ANGLES
2 1 26 21 180.000
2 1 26 68 180.000
2 1 26 69 180.000
3 1 26 21 179.974
3 1 26 68 0.026
3 1 26 69 0.026
4 1 26 21 0.026
4 1 26 68 179.974
4 1 26 69 179.974
8 5 7 10 0.026
8 5 7 38 179.974
8 5 7 39 179.974
13 5 7 10 179.974
13 5 7 38 0.026
13 5 7 39 0.026
7 5 8 9 0.026
7 5 8 36 179.974
7 5 8 37 179.974
13 5 8 9 179.974
13 5 8 36 0.026
13 5 8 37 0.026
7 5 13 16 179.974
7 5 13 17 0.026
8 5 13 16 0.026
8 5 13 17 179.974
28 6 22 18 0.026
28 6 22 64 179.974
28 6 22 65 179.974
29 6 22 18 179.974
29 6 22 64 0.026
29 6 22 65 0.026
22 6 28 31 179.974
22 6 28 70 0.026
29 6 28 31 0.026
29 6 28 70 179.974
22 6 29 32 179.974
22 6 29 71 0.026
28 6 29 32 0.026
28 6 29 71 179.974
5 7 10 12 179.974
5 7 10 40 0.026
5 7 10 41 0.026
38 7 10 12 0.026
38 7 10 40 179.974
38 7 10 41 179.974
39 7 10 12 0.026
39 7 10 40 179.974
39 7 10 41 179.974
5 8 9 11 179.974
5 8 9 42 0.026
5 8 9 43 0.026
36 8 9 11 0.026
36 8 9 42 179.974
36 8 9 43 179.974
37 8 9 11 0.026
37 8 9 42 179.974
37 8 9 43 179.974
8 9 11 14 179.974
8 9 11 44 0.026
8 9 11 45 0.026
42 9 11 14 0.026
42 9 11 44 179.974
42 9 11 45 179.974
43 9 11 14 0.026
43 9 11 44 179.974
43 9 11 45 179.974
7 10 12 15 179.974
7 10 12 46 0.026
7 10 12 47 0.026
40 10 12 15 0.026
40 10 12 46 179.974
40 10 12 47 179.974
41 10 12 15 0.026
41 10 12 46 179.974
41 10 12 47 179.974
9 11 14 19 179.974
9 11 14 50 0.026
9 11 14 51 0.026
44 11 14 19 0.026
44 11 14 50 179.974
44 11 14 51 179.974
45 11 14 19 0.026
45 11 14 50 179.974
45 11 14 51 179.974
10 12 15 20 179.974
10 12 15 48 0.026
10 12 15 49 0.026
46 12 15 20 0.026
46 12 15 48 179.974
46 12 15 49 179.974
47 12 15 20 0.026
47 12 15 48 179.974
47 12 15 49 179.974
5 13 16 23 179.974
5 13 16 52 0.026
17 13 16 23 0.026
17 13 16 52 179.974
5 13 17 24 179.974
5 13 17 53 0.026
16 13 17 24 0.026
16 13 17 53 179.974
11 14 19 56 179.974
11 14 19 57 179.974
11 14 19 58 0.026
50 14 19 56 0.026
50 14 19 57 0.026
50 14 19 58 179.974
51 14 19 56 0.026
51 14 19 57 0.026
51 14 19 58 179.974
12 15 20 59 0.026
12 15 20 60 179.974
12 15 20 61 179.974
48 15 20 59 179.974
48 15 20 60 0.026
48 15 20 61 0.026
49 15 20 59 179.974
49 15 20 60 0.026
49 15 20 61 0.026
13 16 23 25 0.026
13 16 23 66 179.974
52 16 23 25 179.974
52 16 23 66 0.026
13 17 24 25 0.026
13 17 24 67 179.974
53 17 24 25 179.974
53 17 24 67 0.026
22 18 21 26 179.974
22 18 21 62 0.026
22 18 21 63 0.026
54 18 21 26 0.026
54 18 21 62 179.974
54 18 21 63 179.974
55 18 21 26 0.026
55 18 21 62 179.974
55 18 21 63 179.974
21 18 22 6 179.974
21 18 22 64 0.026
21 18 22 65 0.026
54 18 22 6 0.026
54 18 22 64 179.974
54 18 22 65 179.974
55 18 22 6 0.026
55 18 22 64 179.974
55 18 22 65 179.974
18 21 26 1 179.974
18 21 26 68 0.026
18 21 26 69 0.026
62 21 26 1 0.026
62 21 26 68 179.974
62 21 26 69 179.974
63 21 26 1 0.026
63 21 26 68 179.974
63 21 26 69 179.974
16 23 25 24 0.026
16 23 25 27 179.974
66 23 25 24 179.974
66 23 25 27 0.026
17 24 25 23 0.026
17 24 25 27 179.974
67 24 25 23 179.974
67 24 25 27 0.026
23 25 27 33 0.026
23 25 27 72 179.974
24 25 27 33 179.974
24 25 27 72 0.026
25 27 33 35 179.974
25 27 33 75 0.026
72 27 33 35 0.026
72 27 33 75 179.974
6 28 31 30 0.026
6 28 31 73 179.974
70 28 31 30 179.974
70 28 31 73 0.026
6 29 32 30 0.026
6 29 32 74 179.974
71 29 32 30 179.974
71 29 32 74 0.026
32 30 31 28 0.026
32 30 31 73 179.974
34 30 31 28 179.974
34 30 31 73 0.026
31 30 32 29 0.026
31 30 32 74 179.974
34 30 32 29 179.974
34 30 32 74 0.026
31 30 34 35 179.974
31 30 34 76 0.026
32 30 34 35 0.026
32 30 34 76 179.974
27 33 35 34 179.974
27 33 35 77 0.026
75 33 35 34 0.026
75 33 35 77 179.974
30 34 35 33 179.974
30 34 35 77 0.026
76 34 35 33 0.026
76 34 35 77 179.974
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