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Gatifloxacine |
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ID: API-9311 CAS:112811-59-3 Supplier:APIchem SMILES:Fc1c(N2CC(NCC2)C)c(OC)c2n(C3CC3)cc(c(=O)c2c1)C(=O)O ChemMol.com FORMULA: C19H22FN3O4
MASS: 375.3941
EXACT MASS: 375.1594344
INTERATOMIC DISTANCES
F 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
F 1 0.0000
O 2 3.4641 0.0000
O 3 3.6309 4.3971 0.0000
O 4 6.1483 5.0726 3.0483 0.0000
O 5 5.3571 5.3505 1.7779 1.7320 0.0000
N 6 4.0415 2.0073 3.0693 3.0659 3.5321 0.0000
N 7 2.0000 2.0000 4.6176 6.3175 6.0659 3.4922
N 8 3.4641 3.4641 6.5915 8.2585 8.0659 5.3125
C 9 4.6176 1.7487 4.0692 3.6858 4.4310 1.0000
C 10 4.8983 1.5279 4.9557 4.6578 5.4249 1.9318
C 11 5.5699 2.4150 4.9652 4.0566 5.0959 1.9319
C 12 3.0000 1.7321 2.6838 3.6784 3.6671 1.0416
C 13 4.6536 3.0490 2.7152 2.0245 2.6863 1.0417
C 14 2.6457 1.0000 3.5022 4.6558 4.6454 1.7603
C 15 2.6458 2.6458 1.7702 3.5321 3.0659 1.7761
C 16 1.7320 1.7320 3.6413 5.3634 5.0659 2.6799
C 17 1.7321 3.0000 5.0315 7.0712 6.6241 4.3908
C 18 2.6458 3.6055 6.0315 8.0092 7.6165 5.2242
C 19 3.0000 1.7320 5.3283 6.6307 6.6214 3.6230
C 20 3.6056 2.6458 6.2813 7.6232 7.6142 4.5978
C 21 4.4241 3.6691 1.7702 1.7320 1.7320 1.8002
C 22 3.4922 3.5080 1.0001 2.6864 2.0246 2.0693
C 23 1.7320 3.0000 2.0316 4.4234 3.6720 2.6903
C 24 1.0000 2.6457 3.0315 5.2642 4.6492 3.0416
C 25 3.0000 4.5826 6.5858 8.7885 8.2519 6.1135
C 26 5.2622 4.6483 2.0483 1.0000 1.0000 2.7151
C 27 3.6055 1.0000 5.2343 6.0726 6.3055 3.0072
H 28 4.9956 2.3521 3.9615 3.1622 4.0788 1.0312
H 29 6.0816 2.7885 5.5840 4.5395 5.6680 2.5500
H 30 5.8694 2.9091 4.8562 3.5921 4.7772 1.9768
H 31 4.3848 0.9436 4.8351 4.9243 5.5060 1.9768
H 32 5.3331 1.8775 5.5738 5.1938 6.0277 2.5501
H 33 5.2633 3.4079 3.2148 1.8116 2.8754 1.4559
H 34 1.1267 2.9560 4.4529 6.6207 6.0814 4.0862
H 35 1.6279 3.5888 5.1728 7.4153 6.8372 4.8626
H 36 3.2380 4.0601 6.6515 8.5977 8.2326 5.7676
H 37 3.5889 1.6278 5.6569 6.6856 6.8328 3.6269
H 38 2.9561 1.1266 4.8639 6.0267 6.0778 3.0063
H 39 4.1713 3.1512 6.9001 8.1822 8.2182 5.1371
H 40 4.0024 2.4059 6.3782 7.4697 7.6010 4.4094
H 41 4.0130 4.0130 7.2063 8.8655 8.6859 5.9005
H 42 1.8396 3.6200 1.7969 4.5318 3.5494 3.1851
H 43 2.4825 4.5067 6.1046 8.4325 7.8037 5.8786
H 44 3.3533 5.1927 6.9794 9.2928 8.6804 6.6806
H 45 3.5506 4.7390 7.0886 9.1726 8.7213 6.4001
H 46 3.0148 1.1766 4.9532 6.1052 6.1652 3.0793
H 47 3.8242 1.6199 5.7793 6.6926 6.9040 3.6271
H 48 4.2048 1.1766 5.5706 6.1032 6.5023 3.0615
H 49 6.6677 5.6926 3.4022 0.6199 1.8397 3.6859
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 2.0000 0.0000
C 9 3.6309 5.2126 0.0000
C 10 3.5234 4.7870 1.0000 0.0000
C 11 4.4044 5.7741 1.0001 1.0000 0.0000
C 12 2.6458 4.5826 1.7702 2.4236 2.7702 0.0000
C 13 4.4241 6.3061 1.7702 2.7702 2.4236 1.8001
C 14 1.7320 3.6055 2.0316 2.2637 2.9402 1.0001
C 15 3.0000 5.0001 2.6838 3.4152 3.6724 1.0000
C 16 1.0000 3.0000 3.0315 3.1881 3.9279 1.7321
C 17 1.0001 1.7320 4.6095 4.5227 5.4021 3.4642
C 18 1.7321 1.0000 5.3142 5.0700 6.0127 4.3590
C 19 1.0000 1.7321 3.4806 3.1023 4.0725 3.0000
C 20 1.7321 1.0000 4.3713 3.8569 4.8535 4.0001
C 21 4.6536 6.6283 2.7152 3.7019 3.4538 2.0693
C 22 4.0415 6.0415 3.0692 3.9639 3.9699 1.7760
C 23 2.6457 4.5826 3.5022 4.0870 4.5023 1.7321
C 24 1.7320 3.6056 3.6413 3.9942 4.6088 2.0000
C 25 2.6458 1.7320 6.2692 6.0617 6.9954 5.1962
C 26 5.6380 7.6200 3.5398 4.5397 4.1373 3.0692
C 27 1.7320 2.6458 2.6555 2.1412 3.1309 2.6458
H 28 4.1751 5.8144 0.6200 1.5037 1.0313 2.0265
H 29 4.7868 5.9984 1.5967 1.2648 0.6199 3.3583
H 30 4.8627 6.3265 1.2649 1.5967 0.6200 2.9455
H 31 2.9193 4.1775 1.2648 0.6201 1.5968 2.1859
H 32 3.7981 4.8281 1.5968 0.6200 1.2648 3.0151
H 33 4.9366 6.7673 1.8859 2.8471 2.2864 2.3593
H 34 1.0812 2.3451 4.4299 4.4783 5.2912 3.1022
H 35 1.5968 2.0295 5.1530 5.1158 5.9755 3.8918
H 36 2.2901 0.8743 5.7949 5.4739 6.4404 4.9340
H 37 1.5967 2.0295 3.3140 2.7761 3.7723 3.1671
H 38 1.0813 2.3452 2.8733 2.5640 3.5095 2.4267
H 39 2.3452 1.0813 4.8373 4.2359 5.2354 4.5876
H 40 2.0296 1.5968 4.0584 3.4389 4.4384 3.9400
H 41 2.6200 0.6200 5.7560 5.2720 6.2678 5.1928
H 42 3.1407 5.0104 4.0513 4.6816 5.0496 2.2901
H 43 2.5121 2.1114 6.1292 6.0206 6.9161 4.9156
H 44 3.2380 2.2900 6.8678 6.6778 7.6069 5.7415
H 45 2.9083 1.5200 6.4659 6.1652 7.1280 5.5323
H 46 1.1121 2.2884 2.9253 2.5880 3.5423 2.5121
H 47 1.8397 2.2146 3.2453 2.6428 3.6426 3.2380
H 48 2.3521 3.0875 2.5130 1.8001 2.7975 2.9084
H 49 6.9150 8.8650 4.2904 5.2536 4.6149 4.2826
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.7088 0.0000
C 15 2.0693 1.7321 0.0000
C 16 3.5322 1.0000 2.0000 0.0000
C 17 5.2642 2.6458 3.6056 1.7321 0.0000
C 18 6.1489 3.4641 4.5826 2.6458 1.0000 0.0000
C 19 4.6402 2.0000 3.6056 1.7320 1.7321 2.0000
C 20 5.6240 3.0000 4.5827 2.6458 2.0000 1.7320
C 21 1.0416 3.0694 1.8001 3.6767 5.3623 6.3160
C 22 1.8001 2.6902 1.0416 3.0415 4.6204 5.6063
C 23 3.0694 2.0000 1.0001 1.7320 3.0000 4.0000
C 24 3.6767 1.7320 1.7321 1.0000 2.0000 3.0000
C 25 6.9962 4.3589 5.2915 3.4641 1.7320 1.0000
C 26 1.7701 4.0692 2.7151 4.6528 6.3149 7.2812
C 27 4.0488 1.7320 3.4641 2.0000 2.6458 3.0000
H 28 1.3967 2.5089 2.8052 3.4992 5.1364 5.8796
H 29 3.0151 3.4368 4.2796 4.4024 5.7865 6.3259
H 30 2.1860 3.2963 3.7521 4.2961 5.8513 6.5136
H 31 2.9455 1.8006 3.1828 2.6568 3.9165 4.4501
H 32 3.3584 2.7447 4.0124 3.6033 4.7829 5.2267
H 33 0.6200 3.2062 2.6893 4.0814 5.8094 6.6680
H 34 4.8908 2.4059 3.1102 1.4155 0.6200 1.5968
H 35 5.6844 3.1512 3.8982 2.1829 0.6199 1.0812
H 36 6.7136 4.0130 5.1928 3.2380 1.6199 0.6200
H 37 4.6663 2.1943 3.8982 2.1829 2.3451 2.5068
H 38 4.0282 1.4331 3.1103 1.4156 2.0296 2.5069
H 39 6.1717 3.5889 5.1958 3.2657 2.5069 2.0296
H 40 5.4495 2.9561 4.6340 2.8114 2.5069 2.3452
H 41 6.9030 4.2100 5.6200 3.6200 2.2900 1.4158
H 42 3.4192 2.6200 1.4158 2.2901 3.3533 4.3433
H 43 6.7094 4.1517 4.9081 3.1995 1.5200 1.1766
H 44 7.5404 4.9339 5.7745 4.0130 2.2900 1.6199
H 45 7.3244 4.6402 5.7167 3.8121 2.1114 1.1766
H 46 4.1039 1.5200 3.1995 1.4956 2.0404 2.4825
H 47 4.6687 2.2900 4.0130 2.3716 2.6009 2.7431
H 48 4.0882 2.1115 3.8122 2.5559 3.2568 3.5506
H 49 2.6444 5.2656 4.0818 5.9525 7.6501 8.5970
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0001 0.0000
C 21 5.0693 6.0694 0.0000
C 22 4.6263 5.6113 1.0416 0.0000
C 23 3.4641 4.3589 2.7088 1.7603 0.0000
C 24 2.6457 3.4641 3.5322 2.6799 1.0000 0.0000
C 25 3.0000 2.6457 7.0703 6.2805 4.5826 3.6055
C 26 6.0692 7.0692 0.9999 1.7701 3.5302 4.4272
C 27 1.0000 1.7321 4.6477 4.4033 3.6055 3.0000
H 28 4.0828 4.9858 2.4227 2.9746 3.7174 4.0008
H 29 4.3448 5.0410 4.0521 4.5894 5.0876 5.1398
H 30 4.6090 5.4252 3.2257 3.8841 4.6551 4.8845
H 31 2.4841 3.2612 3.7750 3.8707 3.7345 3.5228
H 32 3.2276 3.8549 4.3103 4.5831 4.6422 4.4712
H 33 5.0700 6.0347 1.4558 2.3593 3.6893 4.2806
H 34 2.0295 2.5068 4.8961 4.0989 2.4267 1.4332
H 35 2.3451 2.5068 5.6890 4.8732 3.1671 2.1944
H 36 2.3716 1.8396 6.9139 6.2198 4.6200 3.6200
H 37 0.6200 1.0813 5.2110 4.8829 3.8917 3.1512
H 38 0.6200 1.5968 4.4910 4.1073 3.1022 2.4060
H 39 1.5968 0.6200 6.6548 6.2211 4.9780 4.0762
H 40 1.0813 0.6201 5.9912 5.6351 4.5430 3.7221
H 41 2.2901 1.4157 7.2432 6.6615 5.1927 4.2100
H 42 4.0130 4.8708 2.8838 1.8548 0.6200 1.4158
H 43 3.0634 2.9083 6.7037 5.8656 4.1339 3.1879
H 44 3.6200 3.2379 7.5666 6.7392 5.0104 4.0601
H 45 3.0634 2.5120 7.4704 6.7270 5.0675 4.0751
H 46 0.5572 1.5201 4.5751 4.1960 3.1879 2.4825
H 47 0.8743 1.2347 5.2584 4.9784 4.0601 3.3533
H 48 1.5679 2.1115 4.8000 4.6842 4.0751 3.5506
H 49 7.2454 8.2390 2.2900 3.1798 4.9364 5.8097
C 25 C 26 C 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 8.0066 0.0000
C 27 4.0000 5.6343 0.0000
H 28 6.8205 3.1361 3.2741 0.0000
H 29 7.3202 4.6958 3.3628 1.6370 0.0000
H 30 7.4845 3.7916 3.6949 0.9473 0.9498 0.0000
H 31 5.4423 4.6838 1.5344 1.8683 1.8799 2.1652
H 32 6.2264 5.1279 2.2287 2.0337 1.2154 1.8798
H 33 7.5393 1.8858 4.3962 1.3512 2.8204 1.9061
H 34 2.1829 5.8249 2.8113 4.9127 5.7270 5.6913
H 35 1.4155 6.6105 3.2657 5.6587 6.3773 6.4057
H 36 0.8743 7.8845 3.3533 6.3757 6.7135 6.9647
H 37 3.4977 6.2058 0.6592 3.9322 3.9708 4.3450
H 38 3.4978 5.4902 0.6591 3.4705 3.8233 4.0268
H 39 2.8114 7.6545 2.1829 5.4565 5.3632 5.8264
H 40 3.2657 6.9872 1.4156 4.6783 4.5709 5.0304
H 41 1.8397 8.2361 3.1408 6.3646 6.4541 6.8356
H 42 4.8212 3.5800 4.2100 4.2162 5.6454 5.1617
H 43 0.6200 7.6145 4.0477 6.6517 7.2853 7.3709
H 44 0.6200 8.4844 4.6200 7.4116 7.9374 8.0900
H 45 0.6201 8.4262 4.0477 7.0400 7.4070 7.6468
H 46 3.4769 5.5741 0.6200 3.5261 3.8436 4.0669
H 47 3.7289 6.2478 0.6200 3.8653 3.8083 4.2277
H 48 4.5475 5.7610 0.6201 3.1266 2.9347 3.3961
H 49 9.3602 1.4158 6.6925 3.7526 5.0717 4.1218
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.9499 0.0000
H 33 3.1411 3.3843 0.0000
H 34 3.8980 4.8111 5.4614 0.0000
H 35 4.5150 5.3926 6.2508 0.7971 0.0000
H 36 4.8554 5.5746 7.2186 2.2128 1.6309 0.0000
H 37 2.1803 2.7997 5.0356 2.6462 2.9532 2.7883
H 38 1.9446 2.7637 4.4511 2.1562 2.6464 2.9379
H 39 3.6671 4.1541 6.5581 3.0557 2.9499 1.9445
H 40 2.8734 3.3651 5.8106 2.9499 3.0557 2.4531
H 41 4.6737 5.2620 7.3527 2.9097 2.4959 1.0000
H 42 4.3461 5.2459 4.0334 2.7467 3.4185 4.9591
H 43 5.4081 6.2448 7.2741 1.8217 1.0254 1.3470
H 44 6.0588 6.8463 8.0944 2.6726 1.8777 1.4158
H 45 5.5461 6.2696 7.8446 2.6421 1.9300 0.6950
H 46 1.9680 2.7683 4.5213 2.1917 2.6590 2.8995
H 47 2.0656 2.6202 5.0112 2.8966 3.2087 3.0000
H 48 1.2668 1.7434 4.3565 3.4311 3.8766 3.8536
H 49 5.5352 5.7779 2.4076 7.1855 7.9774 9.1897
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7970 0.0000
H 39 1.5278 2.1653 0.0000
H 40 0.7847 1.5278 0.7971 0.0000
H 41 2.4959 2.9097 1.2046 1.9203 0.0000
H 42 4.4690 3.6871 5.4858 5.0943 5.6083 0.0000
H 43 3.6211 3.4820 3.1811 3.5194 2.3470 4.3206
H 44 4.1142 4.1143 3.3548 3.8564 2.2901 5.1927
H 45 3.4819 3.6212 2.5411 3.1165 1.4244 5.3470
H 46 0.7086 0.0893 2.0829 1.4393 2.8462 3.7712
H 47 0.2558 0.9598 1.6022 0.8135 2.6458 4.6468
H 48 1.0657 1.2766 2.4414 1.6447 3.5209 4.6901
H 49 7.3050 6.6429 8.8001 8.0892 9.4736 4.9952
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 1.2400 0.8769 0.0000
H 46 3.4769 4.0948 3.5858 0.0000
H 47 3.8671 4.3433 3.6909 0.8768 0.0000
H 48 4.6313 5.1662 4.5475 1.2400 0.8768 0.0000
H 49 8.9898 9.8547 9.7561 6.7219 7.3125 6.7205
H 49
-----------
H 49 0.0000
ATOMIC CHARGES
F 1 -0.2034001341
O 2 -0.4910724279
O 3 -0.2862867792
O 4 -0.4770070440
O 5 -0.2449413149
N 6 -0.3397287481
N 7 -0.3221187653
N 8 -0.3105416750
C 9 0.0347960030
C 10 -0.0302300152
C 11 -0.0302300152
C 12 0.0972577510
C 13 0.0232325477
C 14 0.1678742210
C 15 0.0524204772
C 16 0.1097504668
C 17 0.0275546923
C 18 0.0205294374
C 19 0.0249561127
C 20 0.0119271976
C 21 0.1220136391
C 22 0.2035680667
C 23 -0.0115501619
C 24 0.1486963196
C 25 -0.0482319553
C 26 0.3419787559
C 27 0.0789771399
H 28 0.0527625268
H 29 0.0285775814
H 30 0.0285775814
H 31 0.0285775814
H 32 0.0285775814
H 33 0.0818531742
H 34 0.0478877488
H 35 0.0478877488
H 36 0.0472957025
H 37 0.0476150003
H 38 0.0476150003
H 39 0.0439442167
H 40 0.0439442167
H 41 0.1222961449
H 42 0.0654492491
H 43 0.0245160076
H 44 0.0245160076
H 45 0.0245160076
H 46 0.0659956256
H 47 0.0659956256
H 48 0.0659956256
H 49 0.2954102538
BOND ANGLES
27 2 14 C3 O3 Car 120.001
2 14 16 O3 Car Car 120.001
14 2 27 Car O3 C3 120.001
2 27 46 O3 C3 HC 90.001
2 27 47 O3 C3 HC 179.974
2 27 48 O3 C3 HC 90.004
49 4 26 HO O3 C2 120.008
26 4 49 C2 O3 HO 120.008
12 6 9 Car Nar C3 120.222
6 9 10 Nar C3 C3 150.007
6 9 11 Nar C3 C3 149.997
6 9 28 Nar C3 HC 75.001
13 6 9 Car Nar C3 120.225
6 9 10 Nar C3 C3 150.007
6 9 11 Nar C3 C3 149.997
6 9 28 Nar C3 HC 75.001
9 6 12 C3 Nar Car 120.222
6 12 14 Nar Car Car 119.116
6 12 15 Nar Car Car 120.886
13 6 12 Car Nar Car 119.554
6 12 14 Nar Car Car 119.116
6 12 15 Nar Car Car 120.886
9 6 13 C3 Nar Car 120.225
6 13 21 Nar Car Car 119.560
6 13 33 Nar Car HC 120.215
12 6 13 Car Nar Car 119.554
6 13 21 Nar Car Car 119.560
6 13 33 Nar Car HC 120.215
17 7 16 C3 Npl Car 120.001
7 16 24 Npl Car Car 120.001
19 7 16 C3 Npl Car 120.001
7 16 24 Npl Car Car 120.001
16 7 17 Car Npl C3 120.001
7 17 18 Npl C3 C3 120.001
7 17 34 Npl C3 HC 79.990
7 17 35 Npl C3 HC 159.999
19 7 17 C3 Npl C3 119.998
7 17 18 Npl C3 C3 120.001
7 17 34 Npl C3 HC 79.990
7 17 35 Npl C3 HC 159.999
16 7 19 Car Npl C3 120.001
7 19 20 Npl C3 C3 119.998
7 19 37 Npl C3 HC 160.004
7 19 38 Npl C3 HC 80.006
17 7 19 C3 Npl C3 119.998
7 19 20 Npl C3 C3 119.998
7 19 37 Npl C3 HC 160.004
7 19 38 Npl C3 HC 80.006
20 8 18 C3 N3 C3 120.001
8 18 25 N3 C3 C3 120.001
8 18 36 N3 C3 HC 59.998
41 8 18 HC N3 C3 120.002
8 18 25 N3 C3 C3 120.001
8 18 36 N3 C3 HC 59.998
18 8 20 C3 N3 C3 120.001
8 20 39 N3 C3 HC 80.006
8 20 40 N3 C3 HC 160.003
41 8 20 HC N3 C3 119.998
8 20 39 N3 C3 HC 80.006
8 20 40 N3 C3 HC 160.003
18 8 41 C3 N3 HC 120.002
20 8 41 C3 N3 HC 119.998
11 9 10 C3 C3 C3 59.997
9 10 11 C3 C3 C3 60.007
9 10 31 C3 C3 HC 99.996
9 10 32 C3 C3 HC 160.012
28 9 10 HC C3 C3 134.992
9 10 11 C3 C3 C3 60.007
9 10 31 C3 C3 HC 99.996
9 10 32 C3 C3 HC 160.012
10 9 11 C3 C3 C3 59.997
9 11 29 C3 C3 HC 160.001
9 11 30 C3 C3 HC 100.000
28 9 11 HC C3 C3 74.996
9 11 29 C3 C3 HC 160.001
9 11 30 C3 C3 HC 100.000
10 9 28 C3 C3 HC 134.992
11 9 28 C3 C3 HC 74.996
31 10 11 HC C3 C3 160.003
10 11 29 C3 C3 HC 100.004
10 11 30 C3 C3 HC 159.997
32 10 11 HC C3 C3 100.006
10 11 29 C3 C3 HC 100.004
10 11 30 C3 C3 HC 159.997
11 10 31 C3 C3 HC 160.003
32 10 31 HC C3 HC 99.992
11 10 32 C3 C3 HC 100.006
31 10 32 HC C3 HC 99.992
30 11 29 HC C3 HC 99.999
29 11 30 HC C3 HC 99.999
15 12 14 Car Car Car 119.998
12 14 16 Car Car Car 120.001
14 12 15 Car Car Car 119.998
12 15 22 Car Car Car 120.882
12 15 23 Car Car Car 119.998
33 13 21 HC Car Car 120.225
13 21 22 Car Car Car 119.555
13 21 26 Car Car C2 120.222
21 13 33 Car Car HC 120.225
23 15 22 Car Car Car 119.120
22 15 23 Car Car Car 119.120
15 23 24 Car Car Car 120.001
15 23 42 Car Car HC 119.998
34 17 18 HC C3 C3 160.009
17 18 25 C3 C3 C3 119.999
17 18 36 C3 C3 HC 179.974
35 17 18 HC C3 C3 80.000
17 18 25 C3 C3 C3 119.999
17 18 36 C3 C3 HC 179.974
18 17 34 C3 C3 HC 160.009
35 17 34 HC C3 HC 80.009
18 17 35 C3 C3 HC 80.000
34 17 35 HC C3 HC 80.009
36 18 25 HC C3 C3 60.002
18 25 43 C3 C3 HC 89.999
18 25 44 C3 C3 HC 179.974
18 25 45 C3 C3 HC 89.996
25 18 36 C3 C3 HC 60.002
37 19 20 HC C3 C3 79.998
19 20 39 C3 C3 HC 159.993
19 20 40 C3 C3 HC 79.996
38 19 20 HC C3 C3 159.996
19 20 39 C3 C3 HC 159.993
19 20 40 C3 C3 HC 79.996
20 19 37 C3 C3 HC 79.998
38 19 37 HC C3 HC 79.998
20 19 38 C3 C3 HC 159.996
37 19 38 HC C3 HC 79.998
40 20 39 HC C3 HC 79.997
39 20 40 HC C3 HC 79.997
26 21 22 C2 Car Car 120.223
22 21 26 Car Car C2 120.223
42 23 24 HC Car Car 120.001
24 23 42 Car Car HC 120.001
44 25 43 HC C3 HC 90.000
45 25 43 HC C3 HC 179.974
43 25 44 HC C3 HC 90.000
45 25 44 HC C3 HC 90.005
43 25 45 HC C3 HC 179.974
44 25 45 HC C3 HC 90.005
47 27 46 HC C3 HC 90.000
48 27 46 HC C3 HC 179.974
46 27 47 HC C3 HC 90.000
48 27 47 HC C3 HC 89.995
46 27 48 HC C3 HC 179.974
47 27 48 HC C3 HC 89.995
TORSION ANGLES
27 2 14 12 179.974
27 2 14 16 0.026
14 2 27 46 0.026
14 2 27 47 179.974
14 2 27 48 179.974
49 4 26 5 0.026
49 4 26 21 179.974
12 6 9 10 0.026
12 6 9 11 179.974
12 6 9 28 179.974
13 6 9 10 179.974
13 6 9 11 0.026
13 6 9 28 0.026
9 6 12 14 0.026
9 6 12 15 179.974
13 6 12 14 179.974
13 6 12 15 0.026
9 6 13 21 179.974
9 6 13 33 0.026
12 6 13 21 0.026
12 6 13 33 179.974
17 7 16 14 179.974
17 7 16 24 0.026
19 7 16 14 0.026
19 7 16 24 179.974
16 7 17 18 179.974
16 7 17 34 0.026
16 7 17 35 0.026
19 7 17 18 0.026
19 7 17 34 179.974
19 7 17 35 179.974
16 7 19 20 179.974
16 7 19 37 0.026
16 7 19 38 0.026
17 7 19 20 0.026
17 7 19 37 179.974
17 7 19 38 179.974
20 8 18 17 0.026
20 8 18 25 179.974
20 8 18 36 179.974
41 8 18 17 179.974
41 8 18 25 0.026
41 8 18 36 0.026
18 8 20 19 0.026
18 8 20 39 179.974
18 8 20 40 179.974
41 8 20 19 179.974
41 8 20 39 0.026
41 8 20 40 0.026
6 9 10 11 179.974
6 9 10 31 0.026
6 9 10 32 179.974
11 9 10 11 0.026
11 9 10 31 179.974
11 9 10 32 0.026
28 9 10 11 0.026
28 9 10 31 179.974
28 9 10 32 0.026
6 9 11 10 179.974
6 9 11 29 179.974
6 9 11 30 0.026
10 9 11 10 0.026
10 9 11 29 0.026
10 9 11 30 179.974
28 9 11 10 179.974
28 9 11 29 179.974
28 9 11 30 0.026
9 10 11 9 0.026
9 10 11 29 179.974
9 10 11 30 0.026
31 10 11 9 0.026
31 10 11 29 179.974
31 10 11 30 0.026
32 10 11 9 179.974
32 10 11 29 0.026
32 10 11 30 179.974
6 12 14 2 0.026
6 12 14 16 179.974
15 12 14 2 179.974
15 12 14 16 0.026
6 12 15 22 0.026
6 12 15 23 179.974
14 12 15 22 179.974
14 12 15 23 0.026
6 13 21 22 0.026
6 13 21 26 179.974
33 13 21 22 179.974
33 13 21 26 0.026
2 14 16 7 0.026
2 14 16 24 179.974
12 14 16 7 179.974
12 14 16 24 0.026
12 15 22 3 179.974
12 15 22 21 0.026
23 15 22 3 0.026
23 15 22 21 179.974
12 15 23 24 0.026
12 15 23 42 179.974
22 15 23 24 179.974
22 15 23 42 0.026
7 16 24 1 0.026
7 16 24 23 179.974
14 16 24 1 179.974
14 16 24 23 0.026
7 17 18 8 0.026
7 17 18 25 179.974
7 17 18 36 0.026
34 17 18 8 179.974
34 17 18 25 0.026
34 17 18 36 179.974
35 17 18 8 179.974
35 17 18 25 0.026
35 17 18 36 179.974
8 18 25 43 179.974
8 18 25 44 179.974
8 18 25 45 0.026
17 18 25 43 0.026
17 18 25 44 0.026
17 18 25 45 179.974
36 18 25 43 179.974
36 18 25 44 179.974
36 18 25 45 0.026
7 19 20 8 0.026
7 19 20 39 179.974
7 19 20 40 179.974
37 19 20 8 179.974
37 19 20 39 0.026
37 19 20 40 0.026
38 19 20 8 179.974
38 19 20 39 0.026
38 19 20 40 0.026
13 21 22 3 179.974
13 21 22 15 0.026
26 21 22 3 0.026
26 21 22 15 179.974
13 21 26 4 0.026
13 21 26 5 179.974
22 21 26 4 179.974
22 21 26 5 0.026
15 23 24 1 179.974
15 23 24 16 0.026
42 23 24 1 0.026
42 23 24 16 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 18 is chiral: counterclockwise
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