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Homatropine methylbromide |
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ID: API-37025 CAS:80-49-9 Supplier:APIchem SMILES:[Br-].O(C1CC2[N+](C(CC2)C1)(C)C)C(=O)C(O)c1ccccc1 ChemMol.com FORMULA: C17H24BrNO3
MASS: 370.2814
EXACT MASS: 369.0939556
INTERATOMIC DISTANCES
Br 1 O 2 O 3 O 4 N 5 C 6
------------------------------------------------------------------
Br 1 0.0000
O 2 8.5206 0.0000
O 3 7.7190 1.7320 0.0000
O 4 10.2581 2.0000 2.6458 0.0000
N 5 6.7790 4.3404 5.1750 6.2639 0.0000
C 6 5.6402 4.2509 4.6678 6.2494 1.2281 0.0000
C 7 5.4860 3.5740 3.7472 5.5614 2.0063 1.0000
C 8 3.6765 5.6215 5.4653 7.5773 3.1033 1.9829
C 9 3.5098 5.1790 4.7582 7.0574 3.5588 2.3344
C 10 7.7802 1.7820 2.9963 3.6778 2.5864 2.7255
C 11 6.7503 1.7820 1.8366 3.6780 3.3623 2.8457
C 12 7.6998 1.0000 2.0000 3.0000 3.4118 3.2525
C 13 7.2905 5.1929 6.1408 7.0509 1.0000 2.0758
C 14 7.7678 4.1627 5.2983 5.9477 0.9999 2.1571
C 15 8.5292 1.0000 1.0000 1.7321 5.1390 4.8657
C 16 9.4372 1.7320 1.7320 1.0001 6.0504 5.8452
C 17 9.6025 2.6457 2.0000 1.7321 6.8686 6.5400
C 18 8.8906 3.0000 1.7320 2.6458 6.8956 6.3941
C 19 10.5605 3.4641 3.0000 2.0000 7.7703 7.5009
C 20 9.2299 4.0000 2.6457 3.4641 7.8179 7.2449
C 21 10.8476 4.3589 3.6056 3.0000 8.5992 8.2382
C 22 10.2227 4.5826 3.4641 3.6056 8.6208 8.1228
H 23 5.2339 3.4796 3.3735 5.4171 2.6241 1.5886
H 24 5.3942 3.9243 4.1604 5.9201 1.7516 0.6200
H 25 3.6000 4.9346 4.3346 6.7405 3.9019 2.6788
H 26 2.8899 5.7513 5.2262 7.5985 4.0976 2.8874
H 27 3.0815 6.1484 5.8727 8.0803 3.7016 2.6011
H 28 3.8574 6.0064 5.9771 7.9868 3.0124 2.0516
H 29 7.0680 1.5037 1.2180 3.2254 3.9652 3.4628
H 30 6.2705 2.2633 1.8103 4.0299 3.6556 2.9432
H 31 8.0502 2.2780 3.6060 4.0508 2.2947 2.7123
H 32 8.3778 1.5167 3.0199 3.2353 3.0748 3.3270
H 33 8.2611 0.9063 2.3948 2.7741 3.4920 3.5443
H 34 6.7866 5.5157 6.3170 7.4282 1.1766 1.9125
H 35 7.8782 4.7817 5.9051 6.5511 1.1766 2.4041
H 36 7.6561 5.7453 6.7447 7.5641 1.6200 2.6551
H 37 7.8110 4.9272 6.0236 6.7097 1.1766 2.3935
H 38 8.3822 4.1708 5.4660 5.8296 1.6200 2.7582
H 39 7.7059 3.5441 4.6949 5.3479 1.1766 2.0727
H 40 9.3869 1.2346 1.8396 0.8744 5.5730 5.4623
H 41 10.8151 2.6200 3.1408 0.6200 6.8691 6.8690
H 42 8.2882 2.7431 1.2347 2.8292 6.4024 5.8433
H 43 11.0141 3.5192 3.3533 1.7732 7.8594 7.6849
H 44 8.8687 4.3433 2.8292 4.0130 7.9356 7.2762
H 45 11.4573 4.8708 4.2100 3.3533 9.1517 8.8237
H 46 10.4852 5.1927 4.0130 4.2101 9.1845 8.6487
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.1010 0.0000
C 9 1.9829 1.0000 0.0000
C 10 2.3495 4.4353 4.2757 0.0000
C 11 1.9753 3.9052 3.4018 1.6180 0.0000
C 12 2.5876 4.6579 4.2814 1.0000 1.0000 0.0000
C 13 2.9667 3.6820 4.3090 3.4118 4.3444 4.3118
C 14 2.7355 4.0914 4.4819 2.3949 3.6013 3.3623
C 15 4.0554 5.9740 5.3831 2.6766 2.0886 1.7320
C 16 5.0521 6.9710 6.3615 3.5128 3.0883 2.6457
C 17 5.6742 7.4620 6.7546 4.3964 3.7046 3.4641
C 18 5.4582 7.0614 6.2680 4.5981 3.5687 3.6055
C 19 6.6539 8.4610 7.7535 5.2445 4.6798 4.3589
C 20 6.2821 7.7427 6.8879 5.5796 4.4634 4.5826
C 21 7.3449 9.0375 8.2627 6.1232 5.3932 5.1962
C 22 7.1793 8.7095 7.8699 6.2695 5.3007 5.2915
H 23 0.6200 2.1635 1.7490 2.5526 1.7418 2.5475
H 24 0.4162 1.8656 1.9460 2.5815 2.3757 2.9287
H 25 2.1032 1.6185 0.6200 4.2382 3.1565 4.0998
H 26 2.6011 1.1993 0.6200 4.8935 3.9696 4.8732
H 27 2.6822 0.6200 1.1534 5.0282 4.4025 5.2019
H 28 2.4344 0.6200 1.6185 4.6897 4.3430 5.0220
H 29 2.5721 4.4263 3.8385 1.9782 0.6200 1.0911
H 30 1.9757 3.6738 3.0423 2.2160 0.6200 1.6012
H 31 2.5646 4.5719 4.5432 0.6200 2.2094 1.6060
H 32 2.9672 5.0552 4.8792 0.6200 1.9880 1.1033
H 33 3.0103 5.1085 4.8077 0.9063 1.6153 0.6200
H 34 2.8886 3.2479 3.9689 3.7543 4.4887 4.5876
H 35 3.1359 4.2192 4.7301 3.0149 4.1836 3.9797
H 36 3.5730 4.1227 4.8199 3.9642 4.9570 4.8894
H 37 3.1666 4.1636 4.7065 3.1552 4.2858 4.1118
H 38 3.2606 4.7066 5.0689 2.4797 3.8737 3.4787
H 39 2.4292 4.0555 4.3093 1.7750 3.0339 2.7460
H 40 4.7319 6.7235 6.1869 3.0018 2.8190 2.2145
H 41 6.1791 8.1878 7.6522 4.2848 4.2849 3.6200
H 42 4.8916 6.4518 5.6504 4.2069 3.0481 3.2069
H 43 6.8840 8.7647 8.1037 5.2919 4.9130 4.4726
H 44 6.2927 7.6136 6.7185 5.8207 4.5753 4.8212
H 45 7.9410 9.6520 8.8815 6.6473 5.9817 5.7415
H 46 7.6918 9.1506 8.2834 6.8647 5.8462 5.8808
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.1755 0.0000
C 15 6.0436 5.0707 0.0000
C 16 6.9209 5.8936 1.0000 0.0000
C 17 7.7755 6.7910 1.7320 1.0000 0.0000
C 18 7.8513 6.9626 2.0000 1.7320 1.0000 0.0000
C 19 8.6506 7.6251 2.6458 1.7321 1.0001 1.7321
C 20 8.7865 7.9285 3.0000 2.6457 1.7320 1.0000
C 21 9.5075 8.5162 3.4641 2.6458 1.7321 2.0000
C 22 9.5695 8.6536 3.6055 3.0000 2.0000 1.7320
H 23 3.5866 3.3175 3.8149 4.8136 5.3495 5.0442
H 24 2.6658 2.5816 4.4459 5.4396 6.0791 5.8735
H 25 4.7254 4.7679 5.0339 5.9902 6.3144 5.7724
H 26 4.7896 5.0443 5.9042 6.8695 7.2092 6.6652
H 27 4.2280 4.6950 6.4434 7.4338 7.8724 7.4126
H 28 3.4349 4.0122 6.4287 7.4286 7.9647 7.6048
H 29 4.9393 4.1465 1.5517 2.5453 3.1024 2.9497
H 30 4.6542 4.0258 2.3408 3.3223 3.7940 3.4918
H 31 3.0036 1.9046 3.2251 4.0014 4.9217 5.1793
H 32 3.8175 2.7174 2.5003 3.2148 4.1576 4.4893
H 33 4.3107 3.2609 1.8700 2.6332 3.5509 3.8533
H 34 0.6200 1.7162 6.3129 7.2270 8.0411 8.0443
H 35 0.7662 0.6200 5.6904 6.5120 7.4110 7.5771
H 36 0.6200 1.6196 6.6183 7.4769 8.3484 8.4490
H 37 0.6200 0.7662 5.8281 6.6586 7.5515 7.7035
H 38 1.6196 0.6200 5.1268 5.8803 6.8166 7.0753
H 39 1.7163 0.6200 4.4510 5.2755 6.1710 6.3492
H 40 6.4122 5.3555 0.8743 0.6200 1.6200 2.2901
H 41 7.6414 6.5263 2.2901 1.4158 1.8397 2.8292
H 42 7.3726 6.5306 1.7732 1.8396 1.4157 0.6200
H 43 8.7019 7.6356 2.8292 1.8397 1.4158 2.2901
H 44 8.9197 8.1209 3.3533 3.1407 2.2900 1.4158
H 45 10.0463 9.0335 4.0130 3.1408 2.2901 2.6200
H 46 10.1413 9.2427 4.2100 3.6200 2.6200 2.2901
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.0000 0.0000
C 21 1.0000 1.7321 0.0000
C 22 1.7321 1.0000 1.0001 0.0000
H 23 6.3432 5.8215 6.9772 6.7460 0.0000
H 24 7.0554 6.6981 7.7553 7.5952 0.9706 0.0000
H 25 7.3086 6.3490 7.7721 7.3384 1.6951 2.1863
H 26 8.2038 7.2255 8.6652 8.2181 2.3577 2.5451
H 27 8.8724 8.0412 9.4040 9.0224 2.6696 2.4733
H 28 8.9607 8.3118 9.5680 9.2704 2.6211 2.1192
H 29 4.0861 3.8533 4.7794 4.6817 2.2738 2.9790
H 30 4.7910 4.3069 5.4139 5.2065 1.5634 2.3918
H 31 5.7300 6.1674 6.6367 6.8299 2.8882 2.7100
H 32 4.9365 5.4868 5.8584 6.0982 3.1443 3.2010
H 33 4.3642 4.8501 5.2652 5.4736 3.0599 3.3089
H 34 8.9463 8.9521 9.7707 9.7733 3.4953 2.5317
H 35 8.2431 8.5398 9.1359 9.2712 3.7426 2.9167
H 36 9.2087 9.3903 10.0793 10.1627 4.1922 3.2580
H 37 8.3903 8.6621 9.2782 9.4023 3.7788 2.9277
H 38 7.6000 8.0590 8.5234 8.7316 3.8163 3.1463
H 39 7.0073 7.3187 7.8964 8.0363 2.9620 2.3647
H 40 2.2901 3.2380 3.2380 3.6200 4.5606 5.1016
H 41 1.7732 3.5192 2.7431 3.4849 6.0259 6.5393
H 42 2.2901 1.4158 2.6200 2.2900 4.4571 5.3078
H 43 0.6200 2.6200 1.4158 2.2901 6.6202 7.2751
H 44 2.6200 0.6200 2.2901 1.4157 5.7920 6.7056
H 45 1.4158 2.2901 0.6200 1.4158 7.5834 8.3498
H 46 2.2901 1.4158 1.4158 0.6200 7.2366 8.1079
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8958 0.0000
H 27 1.7273 1.0000 0.0000
H 28 2.2378 1.7391 0.8575 0.0000
H 29 3.5181 4.3733 4.8917 4.8941 0.0000
H 30 2.7128 3.5696 4.1145 4.1709 0.8053 0.0000
H 31 4.5816 5.1628 5.1829 4.7492 2.5968 2.7885
H 32 4.8170 5.4953 5.6472 5.3067 2.1930 2.6077
H 33 4.6653 5.4105 5.6746 5.4267 1.6732 2.2209
H 34 4.4386 4.4013 3.7568 2.9332 5.1010 4.7238
H 35 5.0781 5.2578 4.7977 4.0488 4.7419 4.5802
H 36 5.2668 5.2685 4.6334 3.8068 5.5479 5.2736
H 37 5.0722 5.2227 4.7336 3.9702 4.8520 4.6667
H 38 5.3285 5.6405 5.3122 4.6321 4.3714 4.3560
H 39 4.5220 4.9004 4.6730 4.0708 3.5594 3.4936
H 40 5.8662 6.7252 7.2182 7.1465 2.3520 3.1561
H 41 7.3209 8.1857 8.6854 8.6025 3.8146 4.6164
H 42 5.1526 6.0453 6.7963 7.0005 2.4375 2.9173
H 43 7.6877 8.5794 9.2034 9.2408 4.3466 5.0934
H 44 6.1541 7.0109 7.8693 8.1997 3.9874 4.3369
H 45 8.3920 9.2851 10.0219 10.1794 5.3713 6.0201
H 46 7.7337 8.6015 9.4367 9.7233 5.2301 5.7161
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8156 0.0000
H 33 1.3716 0.6379 0.0000
H 34 3.4178 4.2177 4.6606 0.0000
H 35 2.5180 3.3274 3.8789 1.3832 0.0000
H 36 3.5150 4.3302 4.8526 0.8768 1.0474 0.0000
H 37 2.6705 3.4823 4.0264 1.2400 0.1724 0.8768
H 38 1.9018 2.6655 3.2666 2.2176 0.8767 1.9043
H 39 1.2975 2.1130 2.6437 2.1787 1.2400 2.2176
H 40 3.4531 2.6513 2.1022 6.7474 5.9708 6.9539
H 41 4.6381 3.8240 3.3839 8.0297 7.1244 8.1451
H 42 4.8074 4.1698 3.5329 7.5367 7.1387 7.9779
H 43 5.7310 4.9209 4.3912 9.0349 8.2480 9.2399
H 44 6.4246 5.7886 5.1512 9.0442 8.7234 9.5315
H 45 7.1420 6.3511 5.7738 10.3259 9.6522 10.6104
H 46 7.4312 6.7069 6.0797 10.3300 9.8590 10.7385
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.0474 0.0000
H 39 1.3832 0.8768 0.0000
H 40 6.1216 5.3115 4.7413 0.0000
H 41 7.2852 6.3837 5.9327 1.4674 0.0000
H 42 7.2580 6.6844 5.9249 2.2900 3.1269 0.0000
H 43 8.4015 7.5602 7.0244 2.2901 1.3800 2.8059
H 44 8.8371 8.2945 7.5213 3.7058 4.1077 1.6200
H 45 9.7980 9.0153 8.4148 3.7058 3.0000 3.2400
H 46 9.9877 9.3325 8.6268 4.2400 4.0601 2.8059
H 43 H 44 H 45 H 46
--------------------------------------------
H 43 0.0000
H 44 3.2400 0.0000
H 45 1.6200 2.8059 0.0000
H 46 2.8059 1.6199 1.6200 0.0000
ATOMIC CHARGES
Br 1 0.0000000000
O 2 -0.4589008664
O 3 -0.2475125394
O 4 -0.3761721019
N 5 0.2434759405
C 6 -0.0157012149
C 7 -0.0157012149
C 8 -0.0043904818
C 9 -0.0043904818
C 10 0.0277520307
C 11 0.0277520307
C 12 0.1133561049
C 13 -0.0410160504
C 14 -0.0410160504
C 15 0.3408623167
C 16 0.1767494397
C 17 -0.0084052408
C 18 -0.0555880339
C 19 -0.0555880339
C 20 -0.0614078299
C 21 -0.0614078299
C 22 -0.0617393907
H 23 0.0852875022
H 24 0.0852875022
H 25 0.0321688767
H 26 0.0321688767
H 27 0.0321688767
H 28 0.0321688767
H 29 0.0355906635
H 30 0.0355906635
H 31 0.0355906635
H 32 0.0355906635
H 33 0.0737662727
H 34 0.0778259375
H 35 0.0778259375
H 36 0.0778259375
H 37 0.0778259375
H 38 0.0778259375
H 39 0.0778259375
H 40 0.0761511924
H 41 0.2109635471
H 42 0.0621230743
H 43 0.0621230743
H 44 0.0617675912
H 45 0.0617675912
H 46 0.0617583644
BOND ANGLES
15 2 12 C2 O3 C3 120.001
2 12 33 O3 C3 HC 63.001
12 2 15 C3 O3 C2 120.001
2 15 16 O3 C2 C3 120.001
41 4 16 HO O3 C3 120.000
4 16 17 O3 C3 Car 119.998
4 16 40 O3 C3 HC 60.002
16 4 41 C3 O3 HO 120.000
7 5 6 C3 N3+ C3 23.077
5 6 8 N3+ C3 C3 149.353
5 6 10 N3+ C3 C3 70.387
5 6 24 N3+ C3 HC 140.520
13 5 6 C3 N3+ C3 137.147
5 6 8 N3+ C3 C3 149.353
5 6 10 N3+ C3 C3 70.387
5 6 24 N3+ C3 HC 140.520
14 5 6 C3 N3+ C3 150.853
5 6 8 N3+ C3 C3 149.353
5 6 10 N3+ C3 C3 70.387
5 6 24 N3+ C3 HC 140.520
6 5 7 C3 N3+ C3 23.077
5 7 9 N3+ C3 C3 126.276
5 7 11 N3+ C3 C3 115.223
5 7 23 N3+ C3 HC 174.476
13 5 7 C3 N3+ C3 160.224
5 7 9 N3+ C3 C3 126.276
5 7 11 N3+ C3 C3 115.223
5 7 23 N3+ C3 HC 174.476
14 5 7 C3 N3+ C3 127.776
5 7 9 N3+ C3 C3 126.276
5 7 11 N3+ C3 C3 115.223
5 7 23 N3+ C3 HC 174.476
6 5 13 C3 N3+ C3 137.147
5 13 34 N3+ C3 HC 89.999
5 13 36 N3+ C3 HC 179.974
5 13 37 N3+ C3 HC 90.001
7 5 13 C3 N3+ C3 160.224
5 13 34 N3+ C3 HC 89.999
5 13 36 N3+ C3 HC 179.974
5 13 37 N3+ C3 HC 90.001
14 5 13 C3 N3+ C3 71.999
5 13 34 N3+ C3 HC 89.999
5 13 36 N3+ C3 HC 179.974
5 13 37 N3+ C3 HC 90.001
6 5 14 C3 N3+ C3 150.853
5 14 35 N3+ C3 HC 90.006
5 14 38 N3+ C3 HC 179.974
5 14 39 N3+ C3 HC 90.003
7 5 14 C3 N3+ C3 127.776
5 14 35 N3+ C3 HC 90.006
5 14 38 N3+ C3 HC 179.974
5 14 39 N3+ C3 HC 90.003
13 5 14 C3 N3+ C3 71.999
5 14 35 N3+ C3 HC 90.006
5 14 38 N3+ C3 HC 179.974
5 14 39 N3+ C3 HC 90.003
10 6 8 C3 C3 C3 140.260
6 8 9 C3 C3 C3 97.500
6 8 27 C3 C3 HC 174.998
6 8 28 C3 C3 HC 87.497
24 6 8 HC C3 C3 70.127
6 8 9 C3 C3 C3 97.500
6 8 27 C3 C3 HC 174.998
6 8 28 C3 C3 HC 87.497
8 6 10 C3 C3 C3 140.260
6 10 12 C3 C3 C3 113.239
6 10 31 C3 C3 HC 82.247
6 10 32 C3 C3 HC 164.506
24 6 10 HC C3 C3 70.133
6 10 12 C3 C3 C3 113.239
6 10 31 C3 C3 HC 82.247
6 10 32 C3 C3 HC 164.506
8 6 24 C3 C3 HC 70.127
10 6 24 C3 C3 HC 70.133
11 7 9 C3 C3 C3 118.501
7 9 25 C3 C3 HC 92.495
7 9 26 C3 C3 HC 174.998
23 7 9 HC C3 C3 59.248
7 9 25 C3 C3 HC 92.495
7 9 26 C3 C3 HC 174.998
9 7 11 C3 C3 C3 118.501
7 11 12 C3 C3 C3 117.003
7 11 29 C3 C3 HC 162.001
7 11 30 C3 C3 HC 81.006
23 7 11 HC C3 C3 59.253
7 11 12 C3 C3 C3 117.003
7 11 29 C3 C3 HC 162.001
7 11 30 C3 C3 HC 81.006
9 7 23 C3 C3 HC 59.248
11 7 23 C3 C3 HC 59.253
27 8 9 HC C3 C3 87.503
8 9 25 C3 C3 HC 174.995
8 9 26 C3 C3 HC 92.497
28 8 9 HC C3 C3 175.004
8 9 25 C3 C3 HC 174.995
8 9 26 C3 C3 HC 92.497
9 8 27 C3 C3 HC 87.503
28 8 27 HC C3 HC 87.501
9 8 28 C3 C3 HC 175.004
27 8 28 HC C3 HC 87.501
26 9 25 HC C3 HC 92.508
25 9 26 HC C3 HC 92.508
31 10 12 HC C3 C3 164.513
10 12 33 C3 C3 HC 62.998
32 10 12 HC C3 C3 82.255
10 12 33 C3 C3 HC 62.998
12 10 31 C3 C3 HC 164.513
32 10 31 HC C3 HC 82.259
12 10 32 C3 C3 HC 82.255
31 10 32 HC C3 HC 82.259
29 11 12 HC C3 C3 80.996
11 12 33 C3 C3 HC 170.996
30 11 12 HC C3 C3 161.991
11 12 33 C3 C3 HC 170.996
12 11 29 C3 C3 HC 80.996
30 11 29 HC C3 HC 80.995
12 11 30 C3 C3 HC 161.991
29 11 30 HC C3 HC 80.995
36 13 34 HC C3 HC 90.000
37 13 34 HC C3 HC 179.974
34 13 36 HC C3 HC 90.000
37 13 36 HC C3 HC 90.000
34 13 37 HC C3 HC 179.974
36 13 37 HC C3 HC 90.000
38 14 35 HC C3 HC 89.992
39 14 35 HC C3 HC 179.974
35 14 38 HC C3 HC 89.992
39 14 38 HC C3 HC 90.000
35 14 39 HC C3 HC 179.974
38 14 39 HC C3 HC 90.000
40 16 17 HC C3 Car 179.974
16 17 18 C3 Car Car 120.001
16 17 19 C3 Car Car 119.998
17 16 40 Car C3 HC 179.974
19 17 18 Car Car Car 120.001
17 18 20 Car Car Car 120.001
17 18 42 Car Car HC 119.998
18 17 19 Car Car Car 120.001
17 19 21 Car Car Car 119.998
17 19 43 Car Car HC 120.000
42 18 20 HC Car Car 120.002
18 20 22 Car Car Car 120.001
18 20 44 Car Car HC 120.002
20 18 42 Car Car HC 120.002
43 19 21 HC Car Car 120.002
19 21 22 Car Car Car 119.998
19 21 45 Car Car HC 120.002
21 19 43 Car Car HC 120.002
44 20 22 HC Car Car 119.998
20 22 46 Car Car HC 120.001
22 20 44 Car Car HC 119.998
45 21 22 HC Car Car 120.000
21 22 46 Car Car HC 119.998
22 21 45 Car Car HC 120.000
TORSION ANGLES
15 2 12 10 179.974
15 2 12 11 0.026
15 2 12 33 179.974
12 2 15 3 0.026
12 2 15 16 179.974
41 4 16 15 179.974
41 4 16 17 0.026
41 4 16 40 179.974
7 5 6 8 179.974
7 5 6 10 0.026
7 5 6 24 0.026
13 5 6 8 0.026
13 5 6 10 179.974
13 5 6 24 179.974
14 5 6 8 179.974
14 5 6 10 0.026
14 5 6 24 0.026
6 5 7 9 0.026
6 5 7 11 179.974
6 5 7 23 179.974
13 5 7 9 0.026
13 5 7 11 179.974
13 5 7 23 179.974
14 5 7 9 179.974
14 5 7 11 0.026
14 5 7 23 0.026
6 5 13 34 0.026
6 5 13 36 0.026
6 5 13 37 179.974
7 5 13 34 0.026
7 5 13 36 0.026
7 5 13 37 179.974
14 5 13 34 179.974
14 5 13 36 179.974
14 5 13 37 0.026
6 5 14 35 179.974
6 5 14 38 179.974
6 5 14 39 0.026
7 5 14 35 179.974
7 5 14 38 179.974
7 5 14 39 0.026
13 5 14 35 0.026
13 5 14 38 0.026
13 5 14 39 179.974
5 6 8 9 179.974
5 6 8 27 0.026
5 6 8 28 0.026
10 6 8 9 0.026
10 6 8 27 179.974
10 6 8 28 179.974
24 6 8 9 0.026
24 6 8 27 179.974
24 6 8 28 179.974
5 6 10 12 179.974
5 6 10 31 0.026
5 6 10 32 0.026
8 6 10 12 0.026
8 6 10 31 179.974
8 6 10 32 179.974
24 6 10 12 0.026
24 6 10 31 179.974
24 6 10 32 179.974
5 7 9 8 0.026
5 7 9 25 179.974
5 7 9 26 0.026
11 7 9 8 179.974
11 7 9 25 0.026
11 7 9 26 179.974
23 7 9 8 179.974
23 7 9 25 0.026
23 7 9 26 179.974
5 7 11 12 0.026
5 7 11 29 179.974
5 7 11 30 179.974
9 7 11 12 179.974
9 7 11 29 0.026
9 7 11 30 0.026
23 7 11 12 179.974
23 7 11 29 0.026
23 7 11 30 0.026
6 8 9 7 0.026
6 8 9 25 0.026
6 8 9 26 179.974
27 8 9 7 179.974
27 8 9 25 179.974
27 8 9 26 0.026
28 8 9 7 179.974
28 8 9 25 179.974
28 8 9 26 0.026
6 10 12 2 179.974
6 10 12 11 0.026
6 10 12 33 179.974
31 10 12 2 0.026
31 10 12 11 179.974
31 10 12 33 0.026
32 10 12 2 0.026
32 10 12 11 179.974
32 10 12 33 0.026
7 11 12 2 179.974
7 11 12 10 0.026
7 11 12 33 0.026
29 11 12 2 0.026
29 11 12 10 179.974
29 11 12 33 179.974
30 11 12 2 0.026
30 11 12 10 179.974
30 11 12 33 179.974
2 15 16 4 0.026
2 15 16 17 179.974
2 15 16 40 0.026
3 15 16 4 179.974
3 15 16 17 0.026
3 15 16 40 179.974
4 16 17 18 179.974
4 16 17 19 0.026
15 16 17 18 0.026
15 16 17 19 179.974
40 16 17 18 180.000
40 16 17 19 180.000
16 17 18 20 179.974
16 17 18 42 0.026
19 17 18 20 0.026
19 17 18 42 179.974
16 17 19 21 179.974
16 17 19 43 0.026
18 17 19 21 0.026
18 17 19 43 179.974
17 18 20 22 0.026
17 18 20 44 179.974
42 18 20 22 179.974
42 18 20 44 0.026
17 19 21 22 0.026
17 19 21 45 179.974
43 19 21 22 179.974
43 19 21 45 0.026
18 20 22 21 0.026
18 20 22 46 179.974
44 20 22 21 179.974
44 20 22 46 0.026
19 21 22 20 0.026
19 21 22 46 179.974
45 21 22 20 179.974
45 21 22 46 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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