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Venlafaxine hydrochloride |
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ID: API-29331 CAS:99300-78-4 Supplier:APIchem SMILES:Cl.OC1(C(CN(C)C)c2ccc(OC)cc2)CCCCC1 ChemMol.com FORMULA: C17H28ClNO2
MASS: 313.8627
EXACT MASS: 313.1808568
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 6.1838 0.0000
O 3 6.5526 5.0000 0.0000
N 4 7.6428 2.0000 4.3589 0.0000
C 5 5.2050 1.0000 4.5826 2.6457 0.0000
C 6 5.9312 1.0000 4.0000 1.7320 1.0000 0.0000
C 7 5.0762 1.4142 5.5371 3.3858 1.0000 1.9318
C 8 4.5240 1.9318 3.8823 3.1195 1.0000 1.4142
C 9 3.5379 2.7320 4.3363 4.1143 1.7320 2.3941
C 10 4.2211 2.3941 5.8645 4.3197 1.7320 2.7320
C 11 3.3455 2.9093 5.3352 4.6251 2.0000 2.9093
C 12 6.8793 1.0000 4.5826 1.0000 1.7320 1.0000
C 13 5.8411 2.0000 3.0000 2.0000 1.7320 1.0000
C 14 6.7234 2.6457 2.6457 1.7320 2.6457 1.7320
C 15 4.9971 2.6457 2.6457 2.9999 2.0000 1.7320
C 16 8.5766 2.6457 5.1961 1.0000 3.4640 2.6457
C 17 7.5731 2.6457 3.4641 1.0000 2.9999 2.0000
C 18 6.8662 3.6055 1.7320 2.6457 3.4641 2.6457
C 19 5.1876 3.6055 1.7320 3.6055 3.0000 2.6457
C 20 6.1642 4.0000 1.0000 3.4641 3.6055 3.0000
C 21 7.5514 5.5678 1.0000 4.5826 5.2915 4.5826
H 22 6.1362 0.1500 4.8500 1.9293 0.9341 0.8500
H 23 4.3676 2.4655 3.3634 3.3512 1.5968 1.7679
H 24 5.0778 1.7618 3.5104 2.5810 1.0813 0.9736
H 25 5.6906 0.9736 5.6328 2.9695 1.0813 1.7618
H 26 5.3023 1.7679 6.1556 3.7661 1.5968 2.4655
H 27 4.6772 2.4605 6.3891 4.4531 2.0296 3.0012
H 28 3.8947 3.0048 6.3095 4.9396 2.3452 3.3444
H 29 2.9274 3.3444 4.5171 4.7163 2.3452 3.0048
H 30 3.5830 3.0012 3.7738 4.1082 2.0296 2.4605
H 31 3.1575 3.3425 5.9294 5.1520 2.5069 3.4597
H 32 2.7442 3.4597 5.2900 5.0740 2.5069 3.3425
H 33 7.3830 1.2647 5.1331 1.0812 2.1828 1.5967
H 34 6.6195 0.4682 4.9968 1.5967 1.4155 1.0812
H 35 6.4141 0.6200 5.6200 2.3715 1.4158 1.6200
H 36 7.2457 2.6008 3.1407 1.2347 2.8291 1.8396
H 37 4.4409 2.6009 3.1408 3.3533 1.7733 1.8397
H 38 8.8052 3.0873 4.9155 1.1766 3.8120 2.9082
H 39 9.1627 3.1408 5.7415 1.6200 4.0130 3.2380
H 40 8.3877 2.2883 5.5322 1.1766 3.1994 2.5120
H 41 6.9531 2.2883 3.1995 1.1766 2.4824 1.4955
H 42 7.5959 3.1407 2.9435 1.6200 3.3532 2.3715
H 43 8.1931 3.0874 3.8121 1.1766 3.5504 2.5558
H 44 7.4593 4.0601 1.8396 2.8292 4.0130 3.1407
H 45 4.7816 4.0601 1.8397 4.2100 3.3533 3.1408
H 46 7.5482 6.0624 1.1766 5.1724 5.7166 5.0675
H 47 8.1707 5.9770 1.6199 4.8212 5.7744 5.0104
H 48 7.6053 5.1005 1.1766 4.0019 4.9081 4.1339
H 49 1.0000 6.5802 6.1642 7.8404 5.5814 6.1838
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 2.0000 1.0000 0.0000
C 10 1.0000 2.0000 1.7320 0.0000
C 11 1.7320 1.7320 1.0000 1.0000 0.0000
C 12 2.3941 2.3941 3.3460 3.3460 3.7320 0.0000
C 13 2.7320 1.5060 2.4495 3.3460 3.2348 1.7320
C 14 3.6326 2.5036 3.4252 4.3197 4.2341 2.0000
C 15 2.9093 1.2393 1.8804 3.2348 2.8284 2.6457
C 16 4.0575 4.0575 5.0390 5.0390 5.4640 1.7320
C 17 3.8981 3.1622 4.1468 4.7320 4.8365 1.7320
C 18 4.4641 3.0880 3.8730 5.0390 4.7883 3.0000
C 19 3.8982 2.1918 2.6084 4.1468 3.6056 3.4641
C 20 4.5747 2.9671 3.5406 4.9659 4.5237 3.6055
C 21 6.2763 4.6981 5.2475 6.6974 6.2392 5.0000
H 22 1.4602 1.8288 2.6602 2.4216 2.8873 0.9341
H 23 2.3451 0.6200 1.0812 2.5068 2.0295 2.7667
H 24 2.0295 0.6200 1.5967 2.5068 2.3451 1.9705
H 25 0.6200 2.0295 2.5068 1.5967 2.3451 1.9705
H 26 0.6200 2.3451 2.5068 1.0812 2.0295 2.7667
H 27 1.0813 2.5068 2.3451 0.6200 1.5967 3.4558
H 28 1.5968 2.5069 2.0295 0.6201 1.0813 3.9641
H 29 2.5069 1.5968 0.6201 2.0295 1.0813 3.9641
H 30 2.5068 1.0813 0.6200 2.3451 1.5967 3.4558
H 31 2.0296 2.3451 1.5967 1.0813 0.6200 4.2258
H 32 2.3451 2.0296 1.0813 1.5967 0.6200 4.2258
H 33 2.6594 2.9525 3.8702 3.6515 4.1577 0.6199
H 34 1.8747 2.2715 3.1348 2.8604 3.3672 0.6199
H 35 1.3894 2.4104 3.0890 2.3796 3.0771 1.4158
H 36 3.7683 2.8889 3.8579 4.5539 4.5913 1.7732
H 37 2.5563 0.8248 1.2674 2.7314 2.2353 2.8292
H 38 4.4984 4.2867 5.2843 5.4574 5.7989 2.1114
H 39 4.5352 4.6521 5.6253 5.5290 6.0090 2.2901
H 40 3.6688 3.9141 4.8608 4.6656 5.1819 1.5200
H 41 3.4261 2.5578 3.5353 4.2065 4.2514 1.5200
H 42 4.3028 3.3422 4.2856 5.0705 5.0632 2.2901
H 43 4.4070 3.7717 4.7604 5.2780 5.4293 2.1114
H 44 5.0106 3.6932 4.4920 5.6253 5.4018 3.3533
H 45 4.1762 2.4443 2.6269 4.2856 3.6189 4.0130
H 46 6.6851 5.0509 5.5096 7.0381 6.5090 5.5456
H 47 6.7683 5.2360 5.8270 7.2352 6.8132 5.3371
H 48 5.9043 4.4046 5.0483 6.3988 6.0214 4.4739
H 49 5.6178 4.7744 3.8529 4.8590 3.9054 7.1684
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 2.9999 2.6457 3.9999 0.0000
C 17 1.7320 1.0000 2.6457 1.7320 0.0000
C 18 1.7320 1.0000 2.0000 3.4641 1.7320 0.0000
C 19 1.7320 2.0000 1.0000 4.5825 2.9999 1.7320
C 20 2.0000 1.7320 1.7320 4.3589 2.6457 1.0000
C 21 3.6055 3.0000 3.4641 5.2915 3.6055 2.0000
H 22 1.8500 2.5045 2.5045 2.6215 2.5342 3.4601
H 23 1.4739 2.3975 0.8020 4.3312 3.2058 2.7919
H 24 0.8898 1.8896 0.9256 3.5491 2.5505 2.5326
H 25 2.6945 3.4922 3.0792 3.5491 3.6019 4.3990
H 26 3.3214 4.1906 3.5293 4.3312 4.3745 5.0512
H 27 3.7364 4.6743 3.7451 5.0759 4.9783 5.4591
H 28 3.9168 4.9017 3.7165 5.6505 5.3437 5.5842
H 29 2.9787 3.9245 2.2776 5.6505 4.6997 4.2715
H 30 2.2585 3.1679 1.4875 5.0759 3.9905 3.4760
H 31 3.8427 4.8427 3.4465 5.9524 5.4166 5.4082
H 32 3.5179 4.5015 2.9480 5.9524 5.1912 4.9464
H 33 2.3450 2.5068 3.2656 1.4155 2.0295 3.4977
H 34 2.0295 2.5068 2.8113 2.1828 2.3450 3.4977
H 35 2.6200 3.2380 3.2380 2.8291 3.1407 4.2100
H 36 1.4157 0.6200 2.2900 2.0699 0.3800 1.4158
H 37 1.4158 2.2901 0.6201 4.3433 3.1408 2.6200
H 38 3.0633 2.5121 4.0477 0.6200 1.5200 3.1995
H 39 3.6200 3.2380 4.6200 0.6201 2.2901 4.0130
H 40 3.0633 2.9083 4.0477 0.6200 2.1114 3.8121
H 41 1.1120 0.5572 2.0402 2.1114 0.6200 1.5200
H 42 1.8396 0.8743 2.6008 2.2901 0.6200 1.2346
H 43 2.3520 1.5679 3.2566 1.5200 0.6200 2.1114
H 44 2.2900 1.4158 2.6199 3.5191 1.8397 0.6200
H 45 2.2901 2.6200 1.4158 5.1927 3.6200 2.2901
H 46 4.0750 3.5505 3.8121 5.9014 4.2047 2.5558
H 47 4.0601 3.3533 4.0130 5.4428 3.8242 2.3716
H 48 3.1879 2.4825 3.1995 4.6842 3.0148 1.4956
H 49 5.9312 6.7279 5.0032 8.8101 7.6428 6.7234
C 19 C 20 C 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0000 0.0000
C 21 2.6457 1.7320 0.0000
H 22 3.4601 3.8500 5.4196 0.0000
H 23 1.6401 2.5032 4.2295 2.3470 0.0000
H 24 1.9237 2.5454 4.2546 1.6289 0.7971 0.0000
H 25 4.0789 4.6446 6.2979 1.0695 2.6463 2.1562
H 26 4.5177 5.1902 6.8863 1.8550 2.9532 2.6463
H 27 4.6881 5.4651 7.1908 2.5238 3.0557 2.9499
H 28 4.5791 5.4455 7.1760 3.0373 2.9499 3.0558
H 29 2.8340 3.8158 5.4711 3.2763 1.5279 2.1653
H 30 2.0639 3.0322 4.7092 2.9046 0.7847 1.5279
H 31 4.2042 5.1343 6.8442 3.3414 2.6463 2.9532
H 32 3.5907 4.5587 6.2348 3.4238 2.1562 2.6464
H 33 4.0760 4.1712 5.4894 1.2707 3.3625 2.5702
H 34 3.7220 4.0023 5.4894 0.4839 2.7526 1.9941
H 35 4.2100 4.6200 6.1810 0.7700 2.9857 2.3335
H 36 2.6199 2.2900 3.3533 2.4758 2.8845 2.2703
H 37 1.4158 2.2901 4.0130 2.4759 0.2248 0.8708
H 38 4.5067 4.1517 4.9081 3.0402 4.4813 3.7309
H 39 5.1927 4.9340 5.7745 3.1353 4.9429 4.1570
H 40 4.7389 4.6402 5.7166 2.2956 4.2667 3.4701
H 41 2.4824 2.2883 3.5086 2.1585 2.5858 1.9418
H 42 2.7430 2.2145 3.0074 3.0167 3.2696 2.7226
H 43 3.5504 3.0874 3.8024 2.9924 3.8258 3.1637
H 44 2.2900 1.4157 1.7732 3.9197 3.4112 3.1243
H 45 0.6201 1.4158 2.8292 3.9197 1.8348 2.3163
H 46 2.9083 2.1114 0.6200 5.9131 4.5394 4.6556
H 47 3.2379 2.2900 0.6200 5.8313 4.7927 4.7633
H 48 2.5121 1.5200 0.6200 4.9547 3.9925 3.9112
H 49 4.9971 5.9210 7.1473 6.5125 4.4926 5.2619
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7971 0.0000
H 27 1.5279 0.7847 0.0000
H 28 2.1653 1.5279 0.7971 0.0000
H 29 3.0558 2.9499 2.6463 2.1562 0.0000
H 30 2.9499 3.0557 2.9532 2.6463 0.7971 0.0000
H 31 2.6464 2.1562 1.5278 0.7847 1.5278 2.1652
H 32 2.9532 2.6463 2.1652 1.5278 0.7847 1.5278
H 33 2.1349 2.9157 3.6625 4.2562 4.4903 4.0273
H 34 1.3887 2.1844 2.9041 3.4690 3.7526 3.3524
H 35 0.7845 1.5162 2.2864 2.9490 3.6778 3.4413
H 36 3.5274 4.2781 4.8407 5.1574 4.3944 3.6675
H 37 2.8366 3.1674 3.2801 3.1704 1.6624 0.8816
H 38 4.0292 4.8222 5.5449 6.0753 5.8817 5.2512
H 39 3.9930 4.7541 5.5181 6.1320 6.2401 5.6816
H 40 3.1187 3.8773 4.6425 5.2646 5.4801 4.9723
H 41 3.1999 3.9428 4.4966 4.8100 4.0826 3.3705
H 42 4.0688 4.8179 5.3720 5.6689 4.7953 4.0419
H 43 4.0592 4.8473 5.4878 5.8944 5.3175 4.6105
H 44 4.9026 5.5845 6.0263 6.1800 4.8906 4.0947
H 45 4.4316 4.7871 4.8624 4.6524 2.7149 2.0231
H 46 6.7492 7.3013 7.5571 7.4861 5.6713 4.9403
H 47 6.7519 7.3711 7.7112 7.7294 6.0700 5.3010
H 48 5.8774 6.5039 6.8611 6.9078 5.3359 4.5513
H 49 6.2128 5.9269 5.3749 4.6244 3.2364 3.7343
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7970 0.0000
H 33 4.6061 4.6876 0.0000
H 34 3.8093 3.9074 0.7970 0.0000
H 35 3.4180 3.6699 1.4195 0.7967 0.0000
H 36 5.1833 4.9166 2.1693 2.3583 3.1407 0.0000
H 37 2.8492 2.3289 3.4355 2.8610 3.1408 2.8059
H 38 6.3186 6.2505 1.9300 2.6419 3.3469 1.8960
H 39 6.4766 6.5146 1.8778 2.6726 3.2380 2.6458
H 40 5.6307 5.7062 1.0254 1.8216 2.3611 2.3963
H 41 4.8408 4.5872 1.9808 2.0774 2.8462 0.3475
H 42 5.6638 5.3571 2.6367 2.8866 3.6739 0.5415
H 43 6.0012 5.7986 2.2545 2.7298 3.5208 0.9679
H 44 6.0214 5.5661 3.7874 3.8988 4.6468 1.6200
H 45 4.1844 3.4975 4.6304 4.2219 4.6469 3.2400
H 46 7.1004 6.4490 6.0534 6.0125 6.6801 3.9390
H 47 7.4224 6.8284 5.7866 5.8600 6.5813 3.6200
H 48 6.6361 6.0765 4.9388 4.9886 5.7056 2.7824
H 49 3.8506 3.2854 7.7148 6.9877 6.8878 7.2925
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 4.4626 0.0000
H 39 4.9592 0.8768 0.0000
H 40 4.3107 1.2399 0.8769 0.0000
H 41 2.5222 2.0379 2.7145 2.3520 0.0000
H 42 3.1644 1.9721 2.8059 2.7145 0.8768 0.0000
H 43 3.7598 1.1121 1.9721 2.0379 1.2400 0.8768
H 44 3.2400 3.1552 4.0131 3.9474 1.8332 1.2347
H 45 1.6200 5.1259 5.8050 5.3312 3.0986 3.3533
H 46 4.3170 5.5256 6.3904 6.3159 4.0750 3.6136
H 47 4.5801 5.0048 5.8809 5.9135 3.8211 3.2069
H 48 3.7870 4.2913 5.1595 5.1222 2.9638 2.4082
H 49 4.5168 8.9732 9.4146 8.6884 7.0289 7.5841
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 2.0437 0.0000
H 45 4.1685 2.8059 0.0000
H 46 4.4184 2.3825 2.9659 0.0000
H 47 3.9264 2.0000 3.4457 0.8768 0.0000
H 48 3.1879 1.1752 2.8250 1.2399 0.8768 0.0000
H 49 8.2575 7.2858 4.5060 7.0684 7.7590 7.2784
H 49
-----------
H 49 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.3879315268
O 3 -0.4951109263
N 4 -0.3076780704
C 5 0.0740313730
C 6 0.0256731528
C 7 -0.0233865017
C 8 -0.0233865017
C 9 -0.0504395168
C 10 -0.0504395168
C 11 -0.0528780956
C 12 0.0077566998
C 13 -0.0401192297
C 14 -0.0547199737
C 15 -0.0547199737
C 16 -0.0130283690
C 17 -0.0130283690
C 18 -0.0196873151
C 19 -0.0196873151
C 20 0.1201126837
C 21 0.0787861613
H 22 0.0389225016
H 23 0.0293018133
H 24 0.0293018133
H 25 0.0293018133
H 26 0.0293018133
H 27 0.0266171355
H 28 0.0266171355
H 29 0.0266171355
H 30 0.0266171355
H 31 0.0265307089
H 32 0.0265307089
H 33 0.0433121678
H 34 0.0433121678
H 35 0.2101845160
H 36 0.0621520805
H 37 0.0621520805
H 38 0.0390519529
H 39 0.0390519529
H 40 0.0390519529
H 41 0.0390519529
H 42 0.0390519529
H 43 0.0390519529
H 44 0.0654086172
H 45 0.0654086172
H 46 0.0659931506
H 47 0.0659931506
H 48 0.0659931506
H 49 0.1453996612
BOND ANGLES
35 2 5 HO O3 C3 120.001
2 5 6 O3 C3 C3 60.001
2 5 7 O3 C3 C3 90.000
2 5 8 O3 C3 C3 150.001
5 2 35 C3 O3 HO 120.001
21 3 20 C3 O3 Car 120.001
20 3 21 Car O3 C3 120.001
3 21 46 O3 C3 HC 89.999
3 21 47 O3 C3 HC 179.974
3 21 48 O3 C3 HC 90.001
16 4 12 C3 N3 C3 119.999
4 12 33 N3 C3 HC 80.000
4 12 34 N3 C3 HC 160.002
17 4 12 C3 N3 C3 120.001
4 12 33 N3 C3 HC 80.000
4 12 34 N3 C3 HC 160.002
12 4 16 C3 N3 C3 119.999
4 16 38 N3 C3 HC 90.001
4 16 39 N3 C3 HC 179.974
4 16 40 N3 C3 HC 89.999
17 4 16 C3 N3 C3 120.001
4 16 38 N3 C3 HC 90.001
4 16 39 N3 C3 HC 179.974
4 16 40 N3 C3 HC 89.999
12 4 17 C3 N3 C3 120.001
4 17 41 N3 C3 HC 90.000
4 17 42 N3 C3 HC 179.974
4 17 43 N3 C3 HC 90.000
16 4 17 C3 N3 C3 120.001
4 17 41 N3 C3 HC 90.000
4 17 42 N3 C3 HC 179.974
4 17 43 N3 C3 HC 90.000
7 5 6 C3 C3 C3 150.001
5 6 12 C3 C3 C3 119.999
5 6 13 C3 C3 Car 120.001
5 6 22 C3 C3 HC 59.999
8 5 6 C3 C3 C3 90.000
5 6 12 C3 C3 C3 119.999
5 6 13 C3 C3 Car 120.001
5 6 22 C3 C3 HC 59.999
6 5 7 C3 C3 C3 150.001
5 7 10 C3 C3 C3 120.001
5 7 25 C3 C3 HC 80.004
5 7 26 C3 C3 HC 160.002
8 5 7 C3 C3 C3 119.999
5 7 10 C3 C3 C3 120.001
5 7 25 C3 C3 HC 80.004
5 7 26 C3 C3 HC 160.002
6 5 8 C3 C3 C3 90.000
5 8 9 C3 C3 C3 120.001
5 8 23 C3 C3 HC 160.002
5 8 24 C3 C3 HC 80.004
7 5 8 C3 C3 C3 119.999
5 8 9 C3 C3 C3 120.001
5 8 23 C3 C3 HC 160.002
5 8 24 C3 C3 HC 80.004
13 6 12 Car C3 C3 120.001
6 12 33 C3 C3 HC 160.002
6 12 34 C3 C3 HC 80.000
22 6 12 HC C3 C3 59.999
6 12 33 C3 C3 HC 160.002
6 12 34 C3 C3 HC 80.000
12 6 13 C3 C3 Car 120.001
6 13 14 C3 Car Car 120.001
6 13 15 C3 Car Car 120.001
22 6 13 HC C3 Car 179.974
6 13 14 C3 Car Car 120.001
6 13 15 C3 Car Car 120.001
12 6 22 C3 C3 HC 59.999
13 6 22 Car C3 HC 179.974
25 7 10 HC C3 C3 159.996
7 10 11 C3 C3 C3 120.001
7 10 27 C3 C3 HC 80.006
7 10 28 C3 C3 HC 159.999
26 7 10 HC C3 C3 79.997
7 10 11 C3 C3 C3 120.001
7 10 27 C3 C3 HC 80.006
7 10 28 C3 C3 HC 159.999
10 7 25 C3 C3 HC 159.996
26 7 25 HC C3 HC 79.999
10 7 26 C3 C3 HC 79.997
25 7 26 HC C3 HC 79.999
23 8 9 HC C3 C3 79.997
8 9 11 C3 C3 C3 120.001
8 9 29 C3 C3 HC 159.999
8 9 30 C3 C3 HC 80.006
24 8 9 HC C3 C3 159.996
8 9 11 C3 C3 C3 120.001
8 9 29 C3 C3 HC 159.999
8 9 30 C3 C3 HC 80.006
9 8 23 C3 C3 HC 79.997
24 8 23 HC C3 HC 79.999
9 8 24 C3 C3 HC 159.996
23 8 24 HC C3 HC 79.999
29 9 11 HC C3 C3 80.001
9 11 31 C3 C3 HC 159.996
9 11 32 C3 C3 HC 80.006
30 9 11 HC C3 C3 159.993
9 11 31 C3 C3 HC 159.996
9 11 32 C3 C3 HC 80.006
11 9 29 C3 C3 HC 80.001
30 9 29 HC C3 HC 79.993
11 9 30 C3 C3 HC 159.993
29 9 30 HC C3 HC 79.993
27 10 11 HC C3 C3 159.993
10 11 31 C3 C3 HC 80.006
10 11 32 C3 C3 HC 159.996
28 10 11 HC C3 C3 80.001
10 11 31 C3 C3 HC 80.006
10 11 32 C3 C3 HC 159.996
11 10 27 C3 C3 HC 159.993
28 10 27 HC C3 HC 79.993
11 10 28 C3 C3 HC 80.001
27 10 28 HC C3 HC 79.993
32 11 31 HC C3 HC 79.990
31 11 32 HC C3 HC 79.990
34 12 33 HC C3 HC 80.002
33 12 34 HC C3 HC 80.002
15 13 14 Car Car Car 119.999
13 14 18 Car Car Car 120.001
13 14 36 Car Car HC 119.998
14 13 15 Car Car Car 119.999
13 15 19 Car Car Car 120.001
13 15 37 Car Car HC 120.002
36 14 18 HC Car Car 120.002
14 18 20 Car Car Car 120.001
14 18 44 Car Car HC 120.002
18 14 36 Car Car HC 120.002
37 15 19 HC Car Car 119.997
15 19 20 Car Car Car 120.001
15 19 45 Car Car HC 119.997
19 15 37 Car Car HC 119.997
39 16 38 HC C3 HC 89.995
40 16 38 HC C3 HC 179.974
38 16 39 HC C3 HC 89.995
40 16 39 HC C3 HC 90.005
38 16 40 HC C3 HC 179.974
39 16 40 HC C3 HC 90.005
42 17 41 HC C3 HC 90.000
43 17 41 HC C3 HC 179.974
41 17 42 HC C3 HC 90.000
43 17 42 HC C3 HC 90.000
41 17 43 HC C3 HC 179.974
42 17 43 HC C3 HC 90.000
44 18 20 HC Car Car 119.998
20 18 44 Car Car HC 119.998
45 19 20 HC Car Car 120.002
20 19 45 Car Car HC 120.002
47 21 46 HC C3 HC 90.000
48 21 46 HC C3 HC 179.974
46 21 47 HC C3 HC 90.000
48 21 47 HC C3 HC 90.000
46 21 48 HC C3 HC 179.974
47 21 48 HC C3 HC 90.000
TORSION ANGLES
35 2 5 6 179.974
35 2 5 7 0.026
35 2 5 8 179.974
21 3 20 18 0.026
21 3 20 19 179.974
20 3 21 46 179.974
20 3 21 47 179.974
20 3 21 48 0.026
16 4 12 6 179.974
16 4 12 33 0.026
16 4 12 34 0.026
17 4 12 6 0.026
17 4 12 33 179.974
17 4 12 34 179.974
12 4 16 38 179.974
12 4 16 39 179.974
12 4 16 40 0.026
17 4 16 38 0.026
17 4 16 39 0.026
17 4 16 40 179.974
12 4 17 41 0.026
12 4 17 42 180.000
12 4 17 43 179.974
16 4 17 41 179.974
16 4 17 42 180.000
16 4 17 43 0.026
2 5 6 12 0.026
2 5 6 13 179.974
2 5 6 22 0.026
7 5 6 12 0.026
7 5 6 13 179.974
7 5 6 22 0.026
8 5 6 12 179.974
8 5 6 13 0.026
8 5 6 22 179.974
2 5 7 10 179.974
2 5 7 25 0.026
2 5 7 26 0.026
6 5 7 10 179.974
6 5 7 25 0.026
6 5 7 26 0.026
8 5 7 10 0.026
8 5 7 25 179.974
8 5 7 26 179.974
2 5 8 9 179.974
2 5 8 23 0.026
2 5 8 24 0.026
6 5 8 9 179.974
6 5 8 23 0.026
6 5 8 24 0.026
7 5 8 9 0.026
7 5 8 23 179.974
7 5 8 24 179.974
5 6 12 4 179.974
5 6 12 33 0.026
5 6 12 34 0.026
13 6 12 4 0.026
13 6 12 33 179.974
13 6 12 34 179.974
22 6 12 4 179.974
22 6 12 33 0.026
22 6 12 34 0.026
5 6 13 14 179.974
5 6 13 15 0.026
12 6 13 14 0.026
12 6 13 15 179.974
22 6 13 14 180.000
22 6 13 15 180.000
5 7 10 11 0.026
5 7 10 27 179.974
5 7 10 28 179.974
25 7 10 11 179.974
25 7 10 27 0.026
25 7 10 28 0.026
26 7 10 11 179.974
26 7 10 27 0.026
26 7 10 28 0.026
5 8 9 11 0.026
5 8 9 29 179.974
5 8 9 30 179.974
23 8 9 11 179.974
23 8 9 29 0.026
23 8 9 30 0.026
24 8 9 11 179.974
24 8 9 29 0.026
24 8 9 30 0.026
8 9 11 10 0.026
8 9 11 31 179.974
8 9 11 32 179.974
29 9 11 10 179.974
29 9 11 31 0.026
29 9 11 32 0.026
30 9 11 10 179.974
30 9 11 31 0.026
30 9 11 32 0.026
7 10 11 9 0.026
7 10 11 31 179.974
7 10 11 32 179.974
27 10 11 9 179.974
27 10 11 31 0.026
27 10 11 32 0.026
28 10 11 9 179.974
28 10 11 31 0.026
28 10 11 32 0.026
6 13 14 18 179.974
6 13 14 36 0.026
15 13 14 18 0.026
15 13 14 36 179.974
6 13 15 19 179.974
6 13 15 37 0.026
14 13 15 19 0.026
14 13 15 37 179.974
13 14 18 20 0.026
13 14 18 44 179.974
36 14 18 20 179.974
36 14 18 44 0.026
13 15 19 20 0.026
13 15 19 45 179.974
37 15 19 20 179.974
37 15 19 45 0.026
14 18 20 3 179.974
14 18 20 19 0.026
44 18 20 3 0.026
44 18 20 19 179.974
15 19 20 3 179.974
15 19 20 18 0.026
45 19 20 3 0.026
45 19 20 18 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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