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ID: API-28954 CAS:103476-89-7 Supplier:APIchem SMILES:O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CCC/[NH+]=C(/N)N)C=O)[C@@H](NC(=O)C)CC(C)C ChemMol.com FORMULA: C20H39N6O4
MASS: 427.5615
EXACT MASS: 427.3032788
TOTAL CHARGE: 1
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 N 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.6055 0.0000
O 3 6.2450 3.6055 0.0000
O 4 1.0000 4.5826 7.2111 0.0000
N 5 1.7320 2.6458 4.5826 2.6457 0.0000
N 6 3.6056 1.7320 2.6457 4.5826 2.0000 0.0000
N 7 2.0000 5.1961 6.9999 1.7320 2.6457 4.5826
N 8 7.5498 4.0000 3.0000 8.5440 6.2450 4.3589
N 9 9.1652 5.5678 4.5826 10.1489 7.9373 6.0828
N 10 7.9372 4.3589 4.5826 8.8881 6.9282 5.2915
C 11 2.0000 1.7320 4.3589 3.0000 1.0001 1.7320
C 12 1.7321 2.0000 5.1961 2.6458 1.7321 2.6457
C 13 2.6458 1.7320 5.2915 3.4641 2.6458 3.0000
C 14 1.7320 4.3589 6.0000 2.0000 1.7320 3.6055
C 15 2.6457 4.5826 5.5677 3.0000 2.0000 3.4641
C 16 3.4641 5.5677 6.2449 3.6055 2.9999 4.3589
C 17 1.0000 3.4641 5.5677 1.7320 1.0000 3.0000
C 18 3.0000 1.0000 3.4641 4.0000 1.7321 1.0000
C 19 4.5826 2.0000 1.7320 5.5677 3.0000 1.0000
C 20 3.0000 2.6457 6.2450 3.6055 3.4641 4.0000
C 21 3.4641 1.0000 4.5826 4.3589 3.0000 2.6457
C 22 5.0000 1.7320 2.0000 6.0000 3.6055 1.7320
C 23 4.3589 6.0000 6.0827 4.5826 3.6055 4.5826
C 24 3.6056 6.2450 7.2111 3.4641 3.6055 5.1962
C 25 6.0000 2.6458 1.7321 7.0000 4.5826 2.6458
C 26 6.5575 3.0000 2.6458 7.5498 5.2915 3.4641
C 27 5.2915 3.0000 1.0000 6.2450 3.6056 1.7320
C 28 1.7320 5.2915 7.5498 1.0000 2.9999 5.0000
C 29 2.6458 6.2450 8.5440 1.7321 4.0000 6.0000
C 30 8.1853 4.5826 4.0000 9.1651 7.0000 5.1961
H 31 1.3800 2.2901 4.9340 2.3800 0.8743 2.2901
H 32 1.6278 2.5068 5.8077 2.3874 2.1829 3.2657
H 33 1.1267 2.5068 5.4394 2.0783 1.4155 2.8113
H 34 2.6009 1.2346 4.7100 3.5191 2.2146 2.3800
H 35 2.2901 4.9340 6.3328 2.3716 2.2901 4.0602
H 36 3.1512 4.6148 5.1817 3.5889 2.1943 3.3039
H 37 2.4059 3.9715 5.0467 2.9561 1.4331 2.8555
H 38 3.5191 5.2004 5.6519 3.8242 2.7430 3.8787
H 39 2.2901 2.8292 4.2029 3.1407 0.6200 1.7733
H 40 4.2029 1.3800 2.2901 5.2004 2.7431 0.8743
H 41 3.5505 2.5121 6.1022 4.2047 3.8121 4.0478
H 42 3.1995 0.5573 4.1339 4.1517 2.4825 2.0403
H 43 4.0130 0.8743 4.2029 4.9339 3.3533 2.6008
H 44 3.3533 3.2380 6.8428 3.8242 4.0131 4.6200
H 45 2.4825 2.9083 6.4445 3.0148 3.1995 4.0478
H 46 3.8121 1.5679 5.0675 4.6402 3.5505 3.2566
H 47 3.4849 2.2900 2.8291 4.4187 1.7733 0.6200
H 48 5.1441 1.6279 2.5068 6.1381 3.8982 2.1829
H 49 4.4225 1.1267 2.5068 5.4215 3.1102 1.4155
H 50 2.6200 5.7415 7.3297 2.2901 3.1408 5.0105
H 51 4.6402 6.5442 6.7008 4.7390 4.0750 5.1724
H 52 4.9340 6.3328 6.0633 5.1927 4.0600 4.8212
H 53 4.1517 5.4718 5.4650 4.5067 3.1879 4.0019
H 54 3.0148 5.8323 7.0878 2.8442 3.1879 4.9156
H 55 3.8242 6.7055 7.8143 3.5192 4.0601 5.7415
H 56 4.2047 6.6898 7.3846 4.0841 4.0750 5.5323
H 57 5.9239 2.8114 1.1266 6.9193 4.3998 2.4059
H 58 6.5861 3.2657 1.6278 7.5856 5.1246 3.1512
H 59 6.7706 3.1671 3.2657 7.7496 5.6193 3.8917
H 60 6.0149 2.4267 2.8113 7.0009 4.8264 3.1022
H 61 5.2100 3.3533 1.4157 6.1257 3.4849 1.8397
H 62 7.8169 4.3433 2.7431 8.8161 6.4222 4.4726
H 63 2.5121 6.1022 8.6289 1.5201 4.0477 6.0320
H 64 3.2380 6.8428 9.1610 2.2901 4.6200 6.6200
H 65 2.9083 6.4446 8.5036 2.1115 4.0478 6.0320
H 66 9.5825 5.9770 5.1928 10.5567 8.4158 6.6018
H 67 9.3864 5.8194 4.4187 10.3791 8.0775 6.1648
H 68 8.4158 4.8708 5.1928 9.3512 7.4716 5.8809
H 69 7.3542 3.7980 4.4187 8.2972 6.3988 4.8399
N 7 N 8 N 9 N 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 8.8881 0.0000
N 9 10.5830 1.7321 0.0000
N 10 9.5393 1.7320 1.7321 0.0000
C 11 3.4641 5.5677 7.2111 6.0827 0.0000
C 12 3.6055 6.0000 7.5498 6.2449 1.0000 0.0000
C 13 4.5826 5.5677 7.0000 5.5677 1.7320 1.0000
C 14 1.0000 7.9372 9.6437 8.6602 2.6458 3.0000
C 15 1.7320 7.8102 9.5394 8.7177 3.0000 3.6056
C 16 2.0000 8.6602 10.3923 9.6436 4.0000 4.5826
C 17 1.7320 7.2111 8.8882 7.8102 1.7321 2.0000
C 18 4.3589 4.5826 6.2450 5.1961 1.0000 1.7320
C 19 5.5677 3.4641 5.1962 4.5826 2.6457 3.4641
C 20 5.0000 6.2450 7.5499 6.0000 2.6457 1.7320
C 21 5.2915 4.5826 6.0000 4.5826 2.0000 1.7320
C 22 6.2449 2.6458 4.3590 3.6055 2.9999 3.6055
C 23 3.0000 8.7177 10.4403 9.8488 4.5826 5.2915
C 24 1.7321 9.5394 11.2695 10.4403 4.5826 5.0001
C 25 7.2111 1.7320 3.4641 2.9999 4.0000 4.5826
C 26 7.9372 1.0000 2.6458 2.0000 4.5826 5.0000
C 27 6.0000 3.6055 5.2915 5.0000 3.4641 4.3589
C 28 1.0000 9.1651 10.8166 9.6436 3.6055 3.4641
C 29 1.7321 10.1489 11.7899 10.5830 4.5826 4.3590
C 30 9.6436 1.0000 1.0001 1.0000 6.2449 6.5574
H 31 2.9435 6.1810 7.8144 6.6486 0.6201 0.8743
H 32 3.6166 6.4872 7.9887 6.6108 1.5967 0.6200
H 33 2.9898 6.4872 8.0746 6.8164 1.0812 0.6200
H 34 4.4186 5.2004 6.7115 5.3762 1.2346 0.8743
H 35 0.8743 8.4158 10.1334 9.2024 3.2380 3.6201
H 36 2.3451 7.5826 9.3147 8.5952 3.1671 3.8982
H 37 2.0295 7.2093 8.9364 8.0989 2.4267 3.1102
H 38 2.3716 8.1292 9.8603 9.1697 3.7289 4.4187
H 39 2.8291 6.1257 7.8438 6.9559 1.4158 2.2901
H 40 5.3762 3.5191 5.2331 4.4186 2.2145 2.9435
H 41 5.5456 5.8322 7.0617 5.4718 2.9083 2.1114
H 42 4.9080 4.5067 6.0320 4.7390 1.4955 1.5200
H 43 5.7744 3.9755 5.3801 3.9755 2.3715 2.2900
H 44 5.3371 6.7055 7.9350 6.3328 3.2380 2.2901
H 45 4.4738 6.6898 8.0562 6.5442 2.5121 1.5200
H 46 5.7166 4.7390 6.0320 4.5067 2.5557 2.1114
H 47 4.2029 4.8707 6.6018 5.8808 1.8397 2.8292
H 48 6.5415 2.4059 4.0507 3.1101 3.1671 3.6167
H 49 5.7556 3.1512 4.8282 3.8981 2.4267 2.9898
H 50 0.6201 9.3512 11.0592 10.0650 4.0131 4.2101
H 51 3.0634 9.3339 11.0576 10.4497 5.0675 5.7166
H 52 3.6200 8.8104 10.5178 10.0241 5.0104 5.7745
H 53 3.0634 8.1021 9.8233 9.2504 4.1339 4.9080
H 54 1.1121 9.2744 10.9974 10.0929 4.1340 4.4739
H 55 1.8397 10.0957 11.8231 10.9510 5.0105 5.3371
H 56 2.3521 9.8364 11.5685 10.8121 5.0676 5.5456
H 57 6.9829 2.1829 3.8918 3.5889 3.9399 4.6339
H 58 7.7334 1.4156 3.1022 2.9561 4.5875 5.1957
H 59 8.2566 1.0812 2.4060 1.4332 4.8384 5.1440
H 60 7.4664 1.5967 3.1512 2.1943 4.0630 4.4225
H 61 5.7153 4.2100 5.8809 5.6199 3.5191 4.4726
H 62 9.0478 0.6200 1.8397 2.2901 5.8193 6.3328
H 63 2.1114 10.0616 11.6689 10.3966 4.5068 4.1518
H 64 2.2901 10.7603 12.3954 11.1707 5.1928 4.9340
H 65 1.5201 10.2729 11.9419 10.8018 4.7391 4.6403
H 66 11.0591 2.2901 0.6200 1.8397 7.6540 7.9350
H 67 10.7175 1.8397 0.6200 2.2901 7.4070 7.8169
H 68 10.0650 2.2901 1.8397 0.6201 6.6018 6.7055
H 69 8.9913 1.8397 2.2901 0.6200 5.5285 5.6519
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.0000 0.0000
C 15 4.5826 1.0000 0.0000
C 16 5.5677 1.7320 1.0000 0.0000
C 17 3.0000 1.0000 1.7320 2.6457 0.0000
C 18 2.0000 3.4641 3.6055 4.5826 2.6458 0.0000
C 19 3.6055 4.5826 4.3589 5.1961 4.0000 1.7320
C 20 1.0000 4.5826 5.2915 6.2450 3.6056 3.0000
C 21 1.0000 4.5826 5.0000 6.0000 3.6055 1.7320
C 22 3.4641 5.2915 5.1961 6.0827 4.5826 2.0000
C 23 6.2450 2.6457 1.7320 1.0000 3.4641 5.0000
C 24 6.0000 2.0000 1.7321 1.0001 3.0000 5.2915
C 25 4.3589 6.2450 6.0828 6.9282 5.5678 3.0000
C 26 4.5826 7.0000 6.9282 7.8102 6.2450 3.6055
C 27 4.5826 5.0000 4.5826 5.2915 4.5826 2.6457
C 28 4.3589 1.7320 2.6457 3.0000 2.0000 4.5826
C 29 5.1962 2.6458 3.4641 3.6056 3.0000 5.5678
C 30 6.0000 8.7177 8.6602 9.5393 7.9372 5.2915
H 31 1.8397 2.2146 2.7430 3.7288 1.2347 1.6200
H 32 1.0813 3.1671 3.8981 4.8384 2.1943 2.3451
H 33 1.5968 2.4267 3.1102 4.0630 1.4332 2.0295
H 34 0.6200 3.7289 4.2029 5.2004 2.7431 1.3800
H 35 4.6201 0.6201 0.8743 1.2346 1.6200 4.0131
H 36 4.8385 1.5967 0.6200 1.0812 2.1829 3.6167
H 37 4.0630 1.0812 0.6200 1.5968 1.4155 2.9898
H 38 5.3763 1.8397 0.8743 0.6200 2.6008 4.2029
H 39 3.1408 1.8396 1.7732 2.7430 1.4158 1.8397
H 40 3.0074 4.4186 4.3318 5.2330 3.7289 1.2346
H 41 1.1766 5.0675 5.7166 6.6898 4.0751 3.0634
H 42 1.1766 4.1339 4.4738 5.4718 3.1879 1.1121
H 43 1.6199 5.0104 5.3370 6.3327 4.0601 1.8396
H 44 1.6200 5.0104 5.7745 6.7055 4.0601 3.6200
H 45 1.1766 4.1339 4.9080 5.8322 3.1879 3.0634
H 46 1.1766 5.0675 5.5456 6.5442 4.0750 2.3520
H 47 3.3533 3.2070 2.9436 3.7980 2.7431 1.4158
H 48 3.3039 5.6193 5.6148 6.5338 4.8385 2.1944
H 49 2.8556 4.8263 4.8210 5.7469 4.0630 1.4332
H 50 5.1928 1.4158 1.8397 1.7733 2.2901 4.8708
H 51 6.6898 2.9083 2.1114 1.1766 3.8121 5.5456
H 52 6.7055 3.2380 2.2901 1.6200 4.0130 5.3371
H 53 5.8322 2.5121 1.5200 1.1766 3.1995 4.4738
H 54 5.4719 1.4956 1.5201 1.1766 2.4825 4.9081
H 55 6.3328 2.3716 2.2901 1.6200 3.3533 5.7745
H 56 6.5443 2.5558 2.1115 1.1767 3.5505 5.7167
H 57 4.5430 5.9981 5.7469 6.5469 5.3984 2.9561
H 58 4.9780 6.7558 6.5339 7.3421 6.1177 3.5889
H 59 4.6147 7.3455 7.3421 8.2505 6.5415 3.8981
H 60 3.9717 6.5508 6.5469 7.4597 5.7557 3.1102
H 61 4.8212 4.7206 4.2029 4.8399 4.4187 2.8292
H 62 5.9770 8.0774 7.8743 8.6824 7.4070 4.8212
H 63 4.9156 2.9083 3.8121 4.0750 3.0634 5.5055
H 64 5.7415 3.2380 4.0130 4.0601 3.6200 6.1810
H 65 5.5323 2.5121 3.1995 3.1880 3.0634 5.6973
H 66 7.3297 10.1333 10.0650 10.9336 9.3512 6.7055
H 67 7.3297 9.7593 9.5919 10.4108 9.0479 6.4222
H 68 5.9770 9.2024 9.2900 10.2247 8.3334 5.7415
H 69 4.9562 8.1292 8.2283 9.1697 7.2598 4.6695
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 4.5826 0.0000
C 21 3.0000 1.7320 0.0000
C 22 1.0000 4.3589 2.6457 0.0000
C 23 5.2915 7.0000 6.5574 6.2449 0.0000
C 24 6.0828 6.5575 6.5575 6.9282 1.7321 0.0000
C 25 1.7321 5.1962 3.4641 1.0001 7.0000 7.8103
C 26 2.6458 5.2915 3.6056 1.7321 7.9372 8.6603
C 27 1.0000 5.5678 4.0000 1.7320 5.1961 6.2450
C 28 6.0000 4.5826 5.1961 6.5574 4.0000 2.6458
C 29 7.0000 5.2915 6.0828 7.5498 4.5826 3.0000
C 30 4.3589 6.5574 5.0000 3.4641 9.6436 10.3923
H 31 3.2380 2.6009 2.3716 3.6200 4.4186 4.2029
H 32 4.0761 1.4156 2.0295 4.1712 5.6192 5.1440
H 33 3.7220 2.1829 2.3451 4.0023 4.8262 4.4225
H 34 3.0074 1.6200 0.8743 2.9435 5.8141 5.7153
H 35 5.0105 5.1928 5.1928 5.7745 2.2146 1.3800
H 36 4.1189 5.6193 5.1440 5.0180 1.4155 2.0295
H 37 3.7688 4.8262 4.4224 4.5868 2.1829 2.3452
H 38 4.6695 6.1257 5.7153 5.5843 0.8743 1.6200
H 39 2.7431 4.0131 3.3533 3.4849 3.2069 3.4849
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H 41 4.5067 0.6200 1.5200 4.1517 7.3996 7.0589
H 42 2.4825 2.1114 0.6200 2.2884 5.9889 6.0780
H 43 2.7431 2.2900 0.6200 2.2146 6.8179 6.9530
H 44 5.1927 0.6200 2.2901 4.9340 7.4969 6.9530
H 45 4.7390 0.6200 2.1114 4.6402 6.6344 6.0780
H 46 3.5505 1.5200 0.6200 3.0874 7.1345 7.0589
H 47 1.4157 4.3433 3.1407 2.2900 3.9755 4.6696
H 48 1.5968 4.1190 2.3875 0.6200 6.7558 7.3422
H 49 1.0812 3.7689 2.0784 0.6199 5.9980 6.5469
H 50 5.9770 5.6200 5.8809 6.7055 2.7431 1.2347
H 51 5.9014 7.3996 7.0588 6.8484 0.6200 1.5201
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H 54 5.8449 5.9890 6.0780 6.6399 2.1114 0.6200
H 55 6.6486 6.8180 6.9530 7.4715 2.2901 0.6200
H 56 6.3723 7.1345 7.0589 7.2581 1.5201 0.6200
H 57 1.4156 5.4395 3.7221 1.0813 6.5507 7.4597
H 58 2.1829 5.8078 4.0762 1.5968 7.3455 8.2506
H 59 3.1512 5.2293 3.6167 2.1829 8.4274 9.0712
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H 68 5.1928 6.3328 5.0105 4.2101 10.4482 11.0075
H 69 4.2029 5.3800 3.9755 3.2070 9.4183 9.9421
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0000 0.0000
C 27 2.0000 3.0000 0.0000
C 28 7.5498 8.1853 6.5574 0.0000
C 29 8.5441 9.1652 7.5499 1.0001 0.0000
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H 61 2.6200 3.6200 0.6200 6.3470 7.3256 5.1927
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H 64 9.1611 9.7747 8.1660 1.6200 0.6200 11.4194
H 65 8.6290 9.3023 7.5041 1.1767 0.6200 10.9821
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H 68 3.6200 2.6200 5.6200 10.1333 11.0592 1.4158
H 69 2.7430 1.7732 4.7206 9.0677 9.9993 1.4158
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
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H 32 1.3134 0.0000
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H 46 2.8560 2.2546 2.7298 1.3470 5.6842 5.7192
H 47 2.2901 3.4355 2.8610 2.7431 3.6056 2.7288
H 48 3.7774 4.1347 4.0851 2.8581 6.1355 5.4856
H 49 3.0448 3.5519 3.4019 2.3254 5.3389 4.7060
H 50 3.5191 4.2354 3.5974 5.0105 1.0000 2.3980
H 51 4.8516 5.9994 5.2168 6.2895 2.3868 1.9300
H 52 4.9003 6.1354 5.3388 6.2450 2.8292 1.8777
H 53 4.0347 5.2847 4.4876 5.3684 2.2092 1.0254
H 54 3.7086 4.5806 3.8817 5.2223 0.8982 1.9808
H 55 4.5826 5.4181 4.7385 6.0954 1.7732 2.6367
H 56 4.7270 5.7192 4.9818 6.2311 1.9418 2.2546
H 57 4.5535 5.2160 4.9852 4.0117 6.4203 5.4657
H 58 5.2070 5.7504 5.5989 4.4984 7.1931 6.2610
H 59 5.4322 5.5866 5.6730 4.3069 7.8666 7.1929
H 60 4.6638 4.8960 4.9303 3.6093 7.0700 6.4056
H 61 4.0131 5.0909 4.5738 4.2029 5.0001 3.7857
H 62 6.4384 6.8491 6.7863 5.5677 8.5255 7.6012
H 63 3.8878 3.8351 3.5966 5.0213 2.9813 4.4318
H 64 4.5826 4.6606 4.3543 5.8080 3.1407 4.6160
H 65 4.1549 4.4712 4.0302 5.5068 2.3258 3.7891
H 66 8.2482 8.3456 8.4785 7.0819 10.6367 9.8590
H 67 8.0196 8.2853 8.3168 7.0000 10.2248 9.3298
H 68 7.1536 7.0381 7.2905 5.8321 9.7539 9.1824
H 69 6.0828 6.0049 6.2305 4.7805 8.6825 8.1345
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.3135 0.0000
H 39 1.1540 2.3800 0.0000
H 40 3.7195 4.7511 2.6111 0.0000
H 41 5.2168 6.5278 4.3170 3.8878 0.0000
H 42 3.8816 5.1581 2.7824 1.8690 2.0379 0.0000
H 43 4.7385 6.0000 3.6200 2.1385 1.9721 0.8768
H 44 5.3388 6.6237 4.5801 4.5826 0.8768 2.7145
H 45 4.4876 5.7624 3.7870 4.1548 1.2400 2.3520
H 46 4.9817 6.2842 3.9391 2.9333 1.1121 1.2399
H 47 2.3540 3.2945 1.3801 1.4673 4.4626 2.5222
H 48 4.9976 6.0615 3.8639 1.3135 3.8351 2.1666
H 49 4.2031 5.2853 3.0671 0.5869 3.5966 1.6791
H 50 2.2860 2.2701 3.2380 5.8321 6.1648 5.4779
H 51 2.6421 1.3470 3.7269 6.0375 7.8279 6.5046
H 52 2.6726 1.4158 3.6055 5.6584 7.8713 6.3675
H 53 1.8217 0.6950 2.7289 4.8544 7.0000 5.4948
H 54 2.0775 1.7346 3.1580 5.7673 6.5047 5.6260
H 55 2.8867 2.2400 4.0016 6.6018 7.3470 6.5027
H 56 2.7299 1.7346 3.8839 6.4060 7.6232 6.5575
H 57 5.1677 5.9950 4.1585 1.7255 5.2197 3.3665
H 58 5.9494 6.7918 4.9190 2.3955 5.5135 3.8195
H 59 6.7261 7.7629 5.5955 3.0175 4.7897 3.6261
H 60 5.9305 6.9781 4.7986 2.2280 4.2904 2.9177
H 61 3.7157 4.2419 3.0074 2.0033 5.8173 3.7799
H 62 7.2878 8.1292 6.2450 3.6793 6.3229 4.8733
H 63 3.9864 4.4822 4.4626 6.6905 5.5256 5.6652
H 64 4.3066 4.5539 4.9591 7.3297 6.3905 6.4317
H 65 3.5475 3.6943 4.3108 6.7893 6.3160 6.0828
H 66 9.4573 10.4108 8.3507 5.7415 7.3011 6.4152
H 67 8.9998 9.8603 7.9373 5.3421 7.4721 6.3106
H 68 8.6704 9.7593 7.5229 5.0105 5.7775 5.2181
H 69 7.6083 8.7142 6.4586 3.9755 4.8530 4.1549
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 2.8059 0.0000
H 45 2.7144 0.8768 0.0000
H 46 0.8768 1.9721 2.0379 0.0000
H 47 3.1643 4.9591 4.3108 3.7598 0.0000
H 48 1.8631 4.6606 4.4713 2.7341 2.7806 0.0000
H 49 1.7165 4.3543 4.0302 2.5668 2.0284 0.7971
H 50 6.3492 5.9543 5.0925 6.3190 4.5826 7.0341
H 51 7.3469 7.8713 7.0000 7.6232 4.5708 7.3510
H 52 7.1724 8.0111 7.1568 7.5439 4.2029 6.9623
H 53 6.3055 7.1568 6.3086 6.6676 3.3890 6.1655
H 54 6.5027 6.3676 5.4949 6.5575 4.4310 7.0171
H 55 7.3795 7.1725 6.3055 7.4278 5.2331 7.8654
H 56 7.4278 7.5440 6.6677 7.5779 4.9745 7.7035
H 57 3.2637 6.0118 5.7184 4.1404 2.8160 1.4515
H 58 3.5436 6.3469 6.1506 4.4057 3.5955 1.6888
H 59 2.9986 5.6658 5.7026 3.7124 4.4690 1.7320
H 60 2.3888 5.1556 5.1000 3.1835 3.6870 0.9350
H 61 4.1416 6.4384 5.8870 4.9203 1.7320 2.9097
H 62 4.4187 7.1901 7.1216 5.2181 4.9339 2.7169
H 63 6.4317 5.0048 4.2913 6.0828 5.8065 7.6558
H 64 7.2234 5.8809 5.1594 6.9145 6.3328 8.3592
H 65 6.9145 5.9136 5.1222 6.7068 5.6907 7.8914
H 66 5.7153 8.1660 8.3469 6.3105 7.1370 4.5177
H 67 5.7153 8.3485 8.4182 6.4152 6.6486 4.2428
H 68 4.4187 6.6200 6.8991 4.8733 6.4759 3.6980
H 69 3.3731 5.7153 5.9250 3.8878 5.4428 2.6629
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 6.2417 0.0000
H 51 6.5866 2.6913 0.0000
H 52 6.2298 3.3533 0.8768 0.0000
H 53 5.4165 2.9283 1.2400 0.8768 0.0000
H 54 6.2200 0.6534 2.0379 2.7145 2.3521 0.0000
H 55 7.0685 1.2346 1.9721 2.8059 2.7145 0.8768
H 56 6.9141 1.8414 1.1121 1.9722 2.0380 1.2399
H 57 1.6888 7.3908 7.1688 6.6292 5.9329 7.2452
H 58 2.2064 8.1563 7.9640 7.4156 6.7272 8.0265
H 59 2.5291 8.7589 9.0313 8.5938 7.8260 8.7490
H 60 1.7321 7.9649 8.2554 7.8377 7.0576 7.9520
H 61 2.4959 6.0000 5.2883 4.6695 4.0511 5.7190
H 62 3.3946 9.4829 9.2880 8.7177 8.0492 9.3641
H 63 6.9326 2.3470 5.0373 5.6842 5.1724 3.0000
H 64 7.6141 2.2901 4.8733 5.6083 5.2181 2.8995
H 65 7.1228 1.4245 4.0019 4.7316 4.3511 2.0235
H 66 5.3074 11.5489 11.6233 11.0983 10.3921 11.5083
H 67 4.9904 11.1708 11.0189 10.4403 9.7797 11.0731
H 68 4.4782 10.6009 11.0466 10.6317 9.8524 10.6474
H 69 3.4289 9.5271 10.0117 9.6215 8.8284 9.5767
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.8768 0.0000
H 57 8.0360 7.7181 0.0000
H 58 8.8238 8.5141 0.7971 0.0000
H 59 9.5971 9.4233 2.2064 1.6888 0.0000
H 60 8.8002 8.6313 1.6889 1.4515 0.7970 0.0000
H 61 6.4222 5.9726 2.0483 2.7951 4.2079 3.5650
H 62 10.1643 9.8536 2.1355 1.3414 1.6620 2.0354
H 63 3.3362 4.1207 8.4003 9.0827 9.2692 8.5210
H 64 3.0000 3.8536 9.0160 9.7247 10.0058 9.2442
H 65 2.1650 3.0000 8.4379 9.1716 9.5774 8.7994
H 66 12.3423 12.1103 4.4691 3.6870 2.8161 3.5955
H 67 11.8817 11.5831 3.8654 3.0690 2.7170 3.3946
H 68 11.5097 11.3900 4.2080 3.5651 2.0485 2.7952
H 69 10.4403 10.3318 3.3573 2.8259 1.1541 1.7992
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 4.0601 0.0000
H 63 7.4692 10.3260 0.0000
H 64 7.9350 10.9951 0.8768 0.0000
H 65 7.2326 10.4686 1.2399 0.8768 0.0000
H 66 6.4759 2.4522 12.0748 12.8192 12.3926 0.0000
H 67 5.7745 1.7321 11.8977 12.5998 12.1106 1.0739
H 68 6.2400 2.8059 10.8503 11.6393 11.2983 1.7320
H 69 5.3371 2.4522 9.8017 10.5830 10.2306 2.4522
H 67 H 68 H 69
---------------------------------
H 67 0.0000
H 68 2.4522 0.0000
H 69 2.8059 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2737624586
O 2 -0.2737632736
O 3 -0.2990664526
O 4 -0.2761043473
N 5 -0.3024652581
N 6 -0.3044229826
N 7 -0.3042142606
N 8 -0.2787326199
N 9 -0.2918587975
N 10 -0.2918587975
C 11 0.0996484611
C 12 -0.0236295600
C 13 -0.0445908275
C 14 0.0995822852
C 15 -0.0236304814
C 16 -0.0445908313
C 17 0.2339534764
C 18 0.2338961350
C 19 0.0785559862
C 20 -0.0625950872
C 21 -0.0625950872
C 22 -0.0250186058
C 23 -0.0625950872
C 24 -0.0625950872
C 25 -0.0201701334
C 26 0.0646140608
C 27 0.1403911204
C 28 0.2105090125
C 29 0.0121649963
C 30 0.3409872101
H 31 0.0594492259
H 32 0.0290281644
H 33 0.0290281644
H 34 0.0296175464
H 35 0.0594483378
H 36 0.0290281608
H 37 0.0290281608
H 38 0.0296175464
H 39 0.1495068705
H 40 0.0574280576
H 41 0.0232340981
H 42 0.0232340981
H 43 0.0232340981
H 44 0.0232340981
H 45 0.0232340981
H 46 0.0232340981
H 47 0.1494322519
H 48 0.0288130189
H 49 0.0288130189
H 50 0.1494401663
H 51 0.0232340981
H 52 0.0232340981
H 53 0.0232340981
H 54 0.0232340981
H 55 0.0232340981
H 56 0.0232340981
H 57 0.0296281743
H 58 0.0296281743
H 59 0.0654690282
H 60 0.0654690282
H 61 0.1045897293
H 62 0.2577588340
H 63 0.0322465309
H 64 0.0322465309
H 65 0.0322465309
H 66 0.2545467159
H 67 0.2545467159
H 68 0.2545467159
H 69 0.2545467159
BOND ANGLES
12 11 5 C3 C3 Nam 119.998
11 5 17 C3 Nam C2 120.001
11 5 39 C3 Nam HC 119.998
18 11 5 C2 C3 Nam 120.001
11 5 17 C3 Nam C2 120.001
11 5 39 C3 Nam HC 119.998
31 11 5 HC C3 Nam 59.995
11 5 17 C3 Nam C2 120.001
11 5 39 C3 Nam HC 119.998
39 5 17 HC Nam C2 120.001
17 5 39 C2 Nam HC 120.001
47 6 18 HC Nam C2 120.002
22 19 6 C3 C3 Nam 119.999
19 6 18 C3 Nam C2 120.001
19 6 47 C3 Nam HC 119.998
27 19 6 C2 C3 Nam 120.001
19 6 18 C3 Nam C2 120.001
19 6 47 C3 Nam HC 119.998
40 19 6 HC C3 Nam 59.999
19 6 18 C3 Nam C2 120.001
19 6 47 C3 Nam HC 119.998
18 6 47 C2 Nam HC 120.002
15 14 7 C3 C3 Nam 120.001
14 7 28 C3 Nam C2 120.001
14 7 50 C3 Nam HC 120.002
17 14 7 C2 C3 Nam 119.999
14 7 28 C3 Nam C2 120.001
14 7 50 C3 Nam HC 120.002
35 14 7 HC C3 Nam 59.998
14 7 28 C3 Nam C2 120.001
14 7 50 C3 Nam HC 120.002
50 7 28 HC Nam C2 119.997
7 28 29 Nam C2 C3 119.998
28 7 50 C2 Nam HC 119.997
30 8 26 C+ Ng+ C3 119.999
8 26 59 Ng+ C3 HC 80.000
8 26 60 Ng+ C3 HC 160.002
62 8 26 HC Ng+ C3 120.001
8 26 59 Ng+ C3 HC 80.000
8 26 60 Ng+ C3 HC 160.002
26 8 30 C3 Ng+ C+ 119.999
62 8 30 HC Ng+ C+ 120.001
26 8 62 C3 Ng+ HC 120.001
30 8 62 C+ Ng+ HC 120.001
66 9 30 HC Ng+ C+ 120.000
67 9 30 HC Ng+ C+ 119.998
30 9 66 C+ Ng+ HC 120.000
67 9 66 HC Ng+ HC 120.002
30 9 67 C+ Ng+ HC 119.998
66 9 67 HC Ng+ HC 120.002
68 10 30 HC Ng+ C+ 119.997
69 10 30 HC Ng+ C+ 120.002
30 10 68 C+ Ng+ HC 119.997
69 10 68 HC Ng+ HC 120.001
30 10 69 C+ Ng+ HC 120.002
68 10 69 HC Ng+ HC 120.001
5 11 12 Nam C3 C3 119.998
11 12 13 C3 C3 C3 120.001
11 12 32 C3 C3 HC 159.996
11 12 33 C3 C3 HC 79.997
18 11 12 C2 C3 C3 120.001
11 12 13 C3 C3 C3 120.001
11 12 32 C3 C3 HC 159.996
11 12 33 C3 C3 HC 79.997
31 11 12 HC C3 C3 60.003
11 12 13 C3 C3 C3 120.001
11 12 32 C3 C3 HC 159.996
11 12 33 C3 C3 HC 79.997
5 11 18 Nam C3 C2 120.001
12 11 18 C3 C3 C2 120.001
31 11 18 HC C3 C2 179.974
5 11 31 Nam C3 HC 59.995
12 11 31 C3 C3 HC 60.003
18 11 31 C2 C3 HC 179.974
32 12 13 HC C3 C3 80.004
12 13 20 C3 C3 C3 120.001
12 13 21 C3 C3 C3 119.999
12 13 34 C3 C3 HC 59.999
33 12 13 HC C3 C3 160.002
12 13 20 C3 C3 C3 120.001
12 13 21 C3 C3 C3 119.999
12 13 34 C3 C3 HC 59.999
13 12 32 C3 C3 HC 80.004
33 12 32 HC C3 HC 79.999
13 12 33 C3 C3 HC 160.002
32 12 33 HC C3 HC 79.999
21 13 20 C3 C3 C3 120.001
13 20 41 C3 C3 HC 90.000
13 20 44 C3 C3 HC 179.974
13 20 45 C3 C3 HC 90.000
34 13 20 HC C3 C3 179.974
13 20 41 C3 C3 HC 90.000
13 20 44 C3 C3 HC 179.974
13 20 45 C3 C3 HC 90.000
20 13 21 C3 C3 C3 120.001
13 21 42 C3 C3 HC 89.999
13 21 43 C3 C3 HC 179.974
13 21 46 C3 C3 HC 90.001
34 13 21 HC C3 C3 59.999
13 21 42 C3 C3 HC 89.999
13 21 43 C3 C3 HC 179.974
13 21 46 C3 C3 HC 90.001
20 13 34 C3 C3 HC 179.974
21 13 34 C3 C3 HC 59.999
7 14 15 Nam C3 C3 120.001
14 15 16 C3 C3 C3 120.001
14 15 36 C3 C3 HC 160.004
14 15 37 C3 C3 HC 79.997
17 14 15 C2 C3 C3 120.001
14 15 16 C3 C3 C3 120.001
14 15 36 C3 C3 HC 160.004
14 15 37 C3 C3 HC 79.997
35 14 15 HC C3 C3 60.003
14 15 16 C3 C3 C3 120.001
14 15 36 C3 C3 HC 160.004
14 15 37 C3 C3 HC 79.997
7 14 17 Nam C3 C2 119.999
15 14 17 C3 C3 C2 120.001
35 14 17 HC C3 C2 179.974
7 14 35 Nam C3 HC 59.998
15 14 35 C3 C3 HC 60.003
17 14 35 C2 C3 HC 179.974
36 15 16 HC C3 C3 79.995
15 16 23 C3 C3 C3 120.001
15 16 24 C3 C3 C3 120.001
15 16 38 C3 C3 HC 60.002
37 15 16 HC C3 C3 160.002
15 16 23 C3 C3 C3 120.001
15 16 24 C3 C3 C3 120.001
15 16 38 C3 C3 HC 60.002
16 15 36 C3 C3 HC 79.995
37 15 36 HC C3 HC 80.007
16 15 37 C3 C3 HC 160.002
36 15 37 HC C3 HC 80.007
24 16 23 C3 C3 C3 119.998
16 23 51 C3 C3 HC 90.000
16 23 52 C3 C3 HC 179.974
16 23 53 C3 C3 HC 90.000
38 16 23 HC C3 C3 59.998
16 23 51 C3 C3 HC 90.000
16 23 52 C3 C3 HC 179.974
16 23 53 C3 C3 HC 90.000
23 16 24 C3 C3 C3 119.998
16 24 54 C3 C3 HC 89.996
16 24 55 C3 C3 HC 179.974
16 24 56 C3 C3 HC 90.004
38 16 24 HC C3 C3 179.974
16 24 54 C3 C3 HC 89.996
16 24 55 C3 C3 HC 179.974
16 24 56 C3 C3 HC 90.004
23 16 38 C3 C3 HC 59.998
24 16 38 C3 C3 HC 179.974
6 19 22 Nam C3 C3 119.999
19 22 25 C3 C3 C3 120.001
19 22 48 C3 C3 HC 160.009
19 22 49 C3 C3 HC 80.000
27 19 22 C2 C3 C3 120.001
19 22 25 C3 C3 C3 120.001
19 22 48 C3 C3 HC 160.009
19 22 49 C3 C3 HC 80.000
40 19 22 HC C3 C3 59.999
19 22 25 C3 C3 C3 120.001
19 22 48 C3 C3 HC 160.009
19 22 49 C3 C3 HC 80.000
6 19 27 Nam C3 C2 120.001
19 27 61 C3 C2 HC 120.002
22 19 27 C3 C3 C2 120.001
19 27 61 C3 C2 HC 120.002
40 19 27 HC C3 C2 179.974
19 27 61 C3 C2 HC 120.002
6 19 40 Nam C3 HC 59.999
22 19 40 C3 C3 HC 59.999
27 19 40 C2 C3 HC 179.974
44 20 41 HC C3 HC 90.000
45 20 41 HC C3 HC 179.974
41 20 44 HC C3 HC 90.000
45 20 44 HC C3 HC 90.000
41 20 45 HC C3 HC 179.974
44 20 45 HC C3 HC 90.000
43 21 42 HC C3 HC 90.000
46 21 42 HC C3 HC 179.974
42 21 43 HC C3 HC 90.000
46 21 43 HC C3 HC 90.000
42 21 46 HC C3 HC 179.974
43 21 46 HC C3 HC 90.000
48 22 25 HC C3 C3 79.990
22 25 26 C3 C3 C3 120.001
22 25 57 C3 C3 HC 79.996
22 25 58 C3 C3 HC 159.993
49 22 25 HC C3 C3 159.999
22 25 26 C3 C3 C3 120.001
22 25 57 C3 C3 HC 79.996
22 25 58 C3 C3 HC 159.993
25 22 48 C3 C3 HC 79.990
49 22 48 HC C3 HC 80.009
25 22 49 C3 C3 HC 159.999
48 22 49 HC C3 HC 80.009
52 23 51 HC C3 HC 90.000
53 23 51 HC C3 HC 179.974
51 23 52 HC C3 HC 90.000
53 23 52 HC C3 HC 90.000
51 23 53 HC C3 HC 179.974
52 23 53 HC C3 HC 90.000
55 24 54 HC C3 HC 90.000
56 24 54 HC C3 HC 179.974
54 24 55 HC C3 HC 90.000
56 24 55 HC C3 HC 90.000
54 24 56 HC C3 HC 179.974
55 24 56 HC C3 HC 90.000
57 25 26 HC C3 C3 160.003
25 26 59 C3 C3 HC 160.002
25 26 60 C3 C3 HC 80.000
58 25 26 HC C3 C3 80.006
25 26 59 C3 C3 HC 160.002
25 26 60 C3 C3 HC 80.000
26 25 57 C3 C3 HC 160.003
58 25 57 HC C3 HC 79.997
26 25 58 C3 C3 HC 80.006
57 25 58 HC C3 HC 79.997
60 26 59 HC C3 HC 80.002
59 26 60 HC C3 HC 80.002
64 29 63 HC C3 HC 90.000
65 29 63 HC C3 HC 179.974
63 29 64 HC C3 HC 90.000
65 29 64 HC C3 HC 90.000
63 29 65 HC C3 HC 179.974
64 29 65 HC C3 HC 90.000
TORSION ANGLES
12 11 5 17 0.026
12 11 5 39 179.974
18 11 5 17 179.974
18 11 5 39 0.026
31 11 5 17 0.026
31 11 5 39 179.974
11 5 17 1 0.026
11 5 17 14 179.974
39 5 17 1 179.974
39 5 17 14 0.026
19 6 18 2 0.026
19 6 18 11 179.974
47 6 18 2 179.974
47 6 18 11 0.026
22 19 6 18 0.026
22 19 6 47 179.974
27 19 6 18 179.974
27 19 6 47 0.026
40 19 6 18 0.026
40 19 6 47 179.974
15 14 7 28 179.974
15 14 7 50 0.026
17 14 7 28 0.026
17 14 7 50 179.974
35 14 7 28 179.974
35 14 7 50 0.026
14 7 28 4 0.026
14 7 28 29 179.974
50 7 28 4 179.974
50 7 28 29 0.026
30 8 26 25 179.974
30 8 26 59 0.026
30 8 26 60 0.026
62 8 26 25 0.026
62 8 26 59 179.974
62 8 26 60 179.974
26 8 30 9 179.974
26 8 30 10 0.026
62 8 30 9 0.026
62 8 30 10 179.974
66 9 30 8 179.974
66 9 30 10 0.026
67 9 30 8 0.026
67 9 30 10 179.974
68 10 30 8 179.974
68 10 30 9 0.026
69 10 30 8 0.026
69 10 30 9 179.974
5 11 12 13 179.974
5 11 12 32 0.026
5 11 12 33 0.026
18 11 12 13 0.026
18 11 12 32 179.974
18 11 12 33 179.974
31 11 12 13 179.974
31 11 12 32 0.026
31 11 12 33 0.026
5 11 18 2 179.974
5 11 18 6 0.026
12 11 18 2 0.026
12 11 18 6 179.974
31 11 18 2 179.974
31 11 18 6 0.026
11 12 13 20 179.974
11 12 13 21 0.026
11 12 13 34 0.026
32 12 13 20 0.026
32 12 13 21 179.974
32 12 13 34 179.974
33 12 13 20 0.026
33 12 13 21 179.974
33 12 13 34 179.974
12 13 20 41 179.974
12 13 20 44 180.000
12 13 20 45 0.026
21 13 20 41 0.026
21 13 20 44 180.000
21 13 20 45 179.974
34 13 20 41 180.000
34 13 20 44 180.000
34 13 20 45 180.000
12 13 21 42 0.026
12 13 21 43 0.026
12 13 21 46 179.974
20 13 21 42 179.974
20 13 21 43 179.974
20 13 21 46 0.026
34 13 21 42 0.026
34 13 21 43 0.026
34 13 21 46 179.974
7 14 15 16 0.026
7 14 15 36 179.974
7 14 15 37 179.974
17 14 15 16 179.974
17 14 15 36 0.026
17 14 15 37 0.026
35 14 15 16 0.026
35 14 15 36 179.974
35 14 15 37 179.974
7 14 17 1 0.026
7 14 17 5 179.974
15 14 17 1 179.974
15 14 17 5 0.026
35 14 17 1 0.026
35 14 17 5 179.974
14 15 16 23 179.974
14 15 16 24 0.026
14 15 16 38 179.974
36 15 16 23 0.026
36 15 16 24 179.974
36 15 16 38 0.026
37 15 16 23 0.026
37 15 16 24 179.974
37 15 16 38 0.026
15 16 23 51 179.974
15 16 23 52 180.000
15 16 23 53 0.026
24 16 23 51 0.026
24 16 23 52 180.000
24 16 23 53 179.974
38 16 23 51 179.974
38 16 23 52 180.000
38 16 23 53 0.026
15 16 24 54 0.026
15 16 24 55 0.026
15 16 24 56 179.974
23 16 24 54 179.974
23 16 24 55 179.974
23 16 24 56 0.026
38 16 24 54 179.974
38 16 24 55 179.974
38 16 24 56 0.026
6 19 22 25 179.974
6 19 22 48 0.026
6 19 22 49 0.026
27 19 22 25 0.026
27 19 22 48 179.974
27 19 22 49 179.974
40 19 22 25 179.974
40 19 22 48 0.026
40 19 22 49 0.026
6 19 27 3 179.974
6 19 27 61 0.026
22 19 27 3 0.026
22 19 27 61 179.974
40 19 27 3 180.000
40 19 27 61 180.000
19 22 25 26 179.974
19 22 25 57 0.026
19 22 25 58 0.026
48 22 25 26 0.026
48 22 25 57 179.974
48 22 25 58 179.974
49 22 25 26 0.026
49 22 25 57 179.974
49 22 25 58 179.974
22 25 26 8 179.974
22 25 26 59 0.026
22 25 26 60 0.026
57 25 26 8 0.026
57 25 26 59 179.974
57 25 26 60 179.974
58 25 26 8 0.026
58 25 26 59 179.974
58 25 26 60 179.974
4 28 29 63 0.026
4 28 29 64 0.026
4 28 29 65 179.974
7 28 29 63 179.974
7 28 29 64 179.974
7 28 29 65 0.026
CHIRAL ATOMS
C 11 is chiral: clockwise
C 14 is chiral: clockwise
C 19 is chiral: clockwise
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