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Barnidipine |
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ID: API-28803 CAS:104713-75-9 Supplier:APIchem SMILES:O([C@H]1CCN(C1)Cc1ccccc1)C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C ChemMol.com FORMULA: C27H29N3O6
MASS: 491.5357
EXACT MASS: 491.2056357
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
O 3 5.1962 4.5826 0.0000
O 4 4.5826 3.4641 1.7321 0.0000
O 5 6.2450 4.5826 4.5826 3.0000 0.0000
O 6 6.0000 4.5826 3.0000 1.7321 1.7321 0.0000
N 7 2.5876 3.3805 7.6905 6.8112 7.7055 7.9452
N 8 3.0000 3.4641 3.0000 3.4641 6.2450 5.1962
N 9 5.5677 4.0000 3.6056 2.0000 1.0000 1.0001
C 10 1.0000 2.0000 6.0828 5.2915 6.5574 6.5575
C 11 1.7820 1.8365 6.3452 5.3006 6.0934 6.3478
C 12 1.7819 2.9962 6.9763 6.2695 7.5330 7.5571
C 13 2.5876 2.8220 7.3449 6.2821 6.8739 7.2618
C 14 3.5201 4.3771 8.6703 7.8112 8.6384 8.9322
C 15 2.6458 2.0000 2.6458 2.0000 4.3589 3.6056
C 16 1.7321 1.7321 3.4641 2.9999 5.1961 4.5826
C 17 1.0000 1.0000 4.3590 3.6055 5.2915 5.0001
C 18 4.3155 4.8972 9.3550 8.3612 8.8693 9.3419
C 19 3.4641 3.0000 1.7321 1.7320 4.5826 3.4641
C 20 2.0000 2.6458 3.6055 3.6055 6.0827 5.2915
C 21 3.0000 1.7321 3.0000 1.7320 3.4641 3.0000
C 22 3.6055 3.6056 2.0000 2.6457 5.5678 4.3589
C 23 5.2267 5.8918 10.3221 9.3558 9.8444 10.3406
C 24 4.3772 4.5906 9.1556 8.0115 8.2132 8.8374
C 25 1.7320 3.0000 4.5826 4.5826 6.9282 6.2450
C 26 4.0000 2.6458 2.6458 1.0000 2.6457 2.0000
C 27 2.6458 1.0001 4.0000 2.6457 3.6055 3.6055
C 28 4.3589 3.6055 1.0001 1.0000 4.0000 2.6458
C 29 4.5826 4.5826 1.7321 3.0000 6.0000 4.5826
C 30 6.0457 6.5220 11.0402 9.9713 10.1958 10.8358
C 31 5.3284 5.3755 9.9581 8.7222 8.6311 9.4119
C 32 4.5826 3.0000 3.4641 1.7320 1.7320 1.7321
C 33 3.4641 1.7321 4.5826 2.9999 2.9999 3.4641
C 34 6.0899 6.2951 10.8718 9.6799 9.6305 10.4040
C 35 4.3589 2.6458 4.3589 2.6457 2.0000 2.6458
C 36 6.0828 5.2915 1.0000 2.0000 4.3589 2.6457
H 37 0.9063 1.3812 5.6052 4.7228 5.9396 5.9491
H 38 1.5351 1.2165 5.7445 4.6806 5.5625 5.7474
H 39 2.2972 1.8741 6.4568 5.2713 5.7550 6.1663
H 40 2.2972 3.6113 7.4822 6.8443 8.1531 8.1615
H 41 1.5351 3.0386 6.6806 6.1167 7.6208 7.5028
H 42 2.8881 2.7401 7.3213 6.1385 6.4752 6.9892
H 43 3.1853 3.4115 7.9552 6.8603 7.3031 7.7818
H 44 4.0269 4.9764 9.2082 8.3953 9.2585 9.5410
H 45 3.2751 4.3573 8.4696 7.7238 8.7659 8.9397
H 46 3.2380 2.3716 2.2146 1.3800 3.8787 3.0074
H 47 3.3533 4.0131 3.3533 4.0130 6.8428 5.7415
H 48 5.3489 6.1759 10.5100 9.6284 10.2707 10.6883
H 49 3.9233 4.0055 8.5820 7.4082 7.6005 8.2180
H 50 1.1121 2.4825 4.7391 4.5067 6.6400 6.1023
H 51 1.8397 3.3533 5.1928 5.1927 7.4716 6.8429
H 52 2.3520 3.5505 4.5068 4.7390 7.2581 6.4446
H 53 4.3434 3.1409 2.0699 0.3799 2.8292 1.7732
H 54 2.0699 0.3800 4.3434 3.1408 4.2100 4.2101
H 55 4.5067 4.7390 2.3521 3.5505 6.5442 5.1724
H 56 5.1928 5.1928 1.8397 3.3533 6.3328 4.8212
H 57 4.7390 4.5067 1.1121 2.4825 5.4719 4.0019
H 58 6.6005 7.1285 11.6323 10.5819 10.8117 11.4554
H 59 5.5090 5.3589 9.9248 8.6112 8.3170 9.1936
H 60 3.5191 1.8397 5.1928 3.6200 3.3533 4.0131
H 61 6.6660 6.7899 11.3724 10.1341 9.9366 10.7874
H 62 4.8708 3.1408 4.8708 3.1407 1.7732 2.8292
H 63 6.3723 5.7167 1.1766 2.5558 4.9753 3.2566
H 64 6.6486 5.7745 1.6199 2.3716 4.3318 2.6008
H 65 5.8449 4.9081 1.1766 1.4956 3.7437 2.0403
N 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 5.5614 0.0000
N 9 7.2833 5.2915 0.0000
C 10 1.6181 4.0000 6.0000 0.0000
C 11 1.6181 4.6585 5.6673 1.0000 0.0000
C 12 1.0000 4.6585 6.9952 0.9999 1.6180 0.0000
C 13 1.0000 5.5614 6.5311 1.6180 1.0000 1.6180
C 14 1.0000 6.4404 8.2515 2.5876 2.5876 1.7821
C 15 5.0580 2.0000 3.4641 3.4641 3.7046 4.3965
C 16 4.2636 1.7320 4.3589 2.6458 3.0883 3.5128
C 17 3.3317 2.6458 4.5826 1.7320 2.0885 2.6766
C 18 1.7320 7.2933 8.5876 3.3318 3.0609 2.6767
C 19 5.9717 1.7320 3.6055 4.3589 4.6797 5.2444
C 20 4.5663 1.0000 5.1961 3.0000 3.6778 3.6779
C 21 5.0902 3.0000 2.6457 3.6055 3.5686 4.5981
C 22 6.1914 1.0000 4.5826 4.5826 5.0880 5.3564
C 23 2.6457 8.1696 9.5805 4.2636 4.0554 3.5129
C 24 2.0000 7.3726 8.0228 3.3805 2.8221 2.9963
C 25 4.0554 1.7321 6.0828 2.6457 3.5128 3.0882
C 26 6.0262 3.6055 1.7320 4.5826 4.4633 5.5795
C 27 4.3397 3.6055 2.9999 3.0000 2.7495 3.9959
C 28 6.7871 2.6457 3.0000 5.1961 5.3931 6.1231
C 29 7.1701 1.7320 5.0000 5.5677 6.0880 6.3139
C 30 3.4641 9.0252 10.0222 5.0580 4.7031 4.3965
C 31 3.0000 8.3107 8.5454 4.3397 3.6928 3.9959
C 32 6.2962 4.5826 1.0000 5.0000 4.6832 5.9954
C 33 4.7075 4.5826 2.6457 3.6056 3.0936 4.5585
C 34 3.6056 9.0895 9.5428 5.0902 4.5513 4.5981
C 35 5.7066 5.0000 1.7320 4.5826 4.0935 5.5470
C 36 8.5175 4.0000 3.4641 6.9282 7.1027 7.8522
H 37 2.1027 3.7593 5.3809 0.6200 0.9063 1.6153
H 38 2.1990 4.2025 5.0922 1.1202 0.6200 2.0014
H 39 2.0014 5.0316 5.4169 1.6116 0.6200 2.1989
H 40 1.1202 5.0316 7.6112 1.6116 2.1989 0.6201
H 41 1.6116 4.2026 7.0135 1.1202 2.0014 0.6200
H 42 1.6116 5.7748 6.2059 2.0014 1.1202 2.1989
H 43 1.1202 6.1708 7.0175 2.1990 1.6117 2.0014
H 44 1.5968 6.8836 8.8679 3.1348 3.2017 2.2511
H 45 1.0812 6.0941 8.3135 2.4337 2.6728 1.4934
H 46 5.5838 2.3716 2.9435 4.0130 4.1622 4.9665
H 47 5.8490 0.6200 5.8808 4.3433 5.0793 4.9053
H 48 2.8292 8.2247 9.9613 4.4272 4.3522 3.5834
H 49 1.7732 6.8978 7.4031 2.9435 2.2804 2.7191
H 50 3.5023 2.1115 5.8449 2.0403 2.8931 2.5633
H 51 3.8366 2.2901 6.6486 2.6008 3.5509 2.8406
H 52 4.6254 1.5201 6.3723 3.2566 4.1326 3.6432
H 53 6.5060 3.4849 1.8397 5.0105 4.9754 5.9971
H 54 3.7424 3.4849 3.6200 2.3800 2.1744 3.3760
H 55 7.0782 1.5200 5.5456 5.5054 6.1137 6.1784
H 56 7.7797 2.2901 5.3371 6.1810 6.7080 6.9137
H 57 7.3136 2.1114 4.4739 5.6972 6.1252 6.5059
H 58 4.0130 9.5645 10.6421 5.6210 5.3040 4.9156
H 59 3.3533 8.4508 8.2966 4.5454 3.7935 4.3262
H 60 4.4041 5.0104 3.1408 3.4849 2.8259 4.3813
H 61 4.2100 9.6626 9.9024 5.6680 5.0849 5.2058
H 62 6.0210 5.6200 1.8396 5.0104 4.4304 5.9479
H 63 8.8640 4.0478 4.0841 7.2581 7.5007 8.1527
H 64 9.0478 4.6200 3.5192 7.4715 7.6005 8.4092
H 65 8.2034 4.0477 2.8442 6.6399 6.7383 7.5906
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7820 0.0000
C 15 4.7031 6.0457 0.0000
C 16 4.0554 5.2268 1.0000 0.0000
C 17 3.0608 4.3154 1.7321 1.0001 0.0000
C 18 2.0886 1.0000 6.7103 5.9655 5.0064 0.0000
C 19 5.6742 6.9460 1.0000 1.7320 2.6458 7.6519
C 20 4.5663 5.4574 1.7320 1.0000 1.7321 6.2984
C 21 4.5513 6.0899 1.0000 1.7320 2.0000 6.6292
C 22 6.0499 7.1211 1.7320 2.0000 3.0000 7.9141
C 23 3.0883 1.7320 7.6809 6.9086 5.9655 1.0000
C 24 1.8366 1.7320 6.5221 5.8920 4.8972 0.9999
C 25 4.2636 4.8529 2.6458 1.7321 2.0000 5.7643
C 26 5.4210 7.0227 1.7320 2.6457 3.0000 7.5091
C 27 3.6928 5.3284 1.7320 2.0000 1.7321 5.7814
C 28 6.3929 7.7768 1.7320 2.6457 3.4641 8.4256
C 29 7.0483 8.0874 2.6457 2.9999 4.0000 8.8969
C 30 3.7046 2.6458 8.3949 7.6809 6.7103 1.7320
C 31 2.7495 2.6458 7.3494 6.7811 5.7813 1.7321
C 32 5.5662 7.2701 2.6457 3.4641 3.6056 7.6358
C 33 3.9028 5.6505 2.6457 3.0000 2.6458 5.9449
C 34 3.5687 3.0000 8.2452 7.6239 6.6292 2.0000
C 35 4.8892 6.6453 3.0000 3.6055 3.4641 6.9125
C 36 8.1006 9.5082 3.4641 4.3589 5.1962 10.1467
H 37 1.8211 3.0990 2.9634 2.2406 1.2582 3.7515
H 38 1.6117 3.1853 3.1118 2.5633 1.5713 3.6808
H 39 1.1202 2.8881 3.8565 3.3786 2.3947 3.1769
H 40 2.0014 1.5352 4.9398 4.0224 3.2402 2.5191
H 41 2.1989 2.2972 4.1757 3.2323 2.5190 3.2403
H 42 0.6200 2.2972 4.7095 4.1747 3.1768 2.3948
H 43 0.6200 1.5350 5.3161 4.6754 3.6807 1.5713
H 44 2.3986 0.6200 6.5987 5.7510 4.8667 1.0812
H 45 2.0508 0.6200 5.8817 5.0062 4.1543 1.5968
H 46 5.1614 6.5787 0.6200 1.6199 2.2901 7.2032
H 47 5.9400 6.6806 2.6200 2.2901 3.1408 7.5728
H 48 3.4315 1.8397 7.8845 7.0636 6.1548 1.4158
H 49 1.3374 1.8396 5.9584 5.3677 4.3684 1.4157
H 50 3.6577 4.3436 2.5121 1.5201 1.4956 5.2260
H 51 4.1863 4.5488 3.2380 2.2901 2.3716 5.4990
H 52 4.8730 5.3855 2.9083 2.1114 2.5558 6.3177
H 53 5.9498 7.5057 1.8397 2.8292 3.3533 8.0335
H 54 3.1438 4.7362 1.8397 1.7733 1.2347 5.2282
H 55 7.0434 7.9603 2.9083 3.0633 4.0477 8.8103
H 56 7.6676 8.6904 3.2380 3.6200 4.6201 9.5081
H 57 7.1075 8.2591 2.5121 3.0633 4.0478 9.0254
H 58 4.3078 3.1408 8.9865 8.2552 7.2922 2.2901
H 59 2.9277 3.1408 7.3550 6.8605 5.8632 2.2901
H 60 3.5310 5.3066 3.1408 3.3533 2.8292 5.5174
H 61 4.1177 3.6200 8.7592 8.1691 7.1710 2.6200
H 62 5.1496 6.9265 3.6200 4.2100 4.0131 7.1131
H 63 8.5007 9.8455 3.8121 4.6402 5.5323 10.5222
H 64 8.5943 10.0426 4.0130 4.9339 5.7415 10.6552
H 65 7.7296 9.2005 3.1995 4.1517 4.9156 9.7962
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.0000 0.0000
C 21 1.7320 2.6457 0.0000
C 22 1.0000 1.7320 2.6457 0.0000
C 23 8.6103 7.1834 7.6239 8.8323 0.0000
C 24 7.5013 6.3737 6.2952 7.8853 1.7320 0.0000
C 25 3.0000 1.0001 3.4641 2.6458 6.5827 5.9833
C 26 2.0000 3.4641 1.0000 3.0000 8.5083 7.1029
C 27 2.6457 3.0000 1.0000 3.4641 6.7811 5.3756
C 28 1.0000 2.9999 2.0000 1.7320 9.4023 8.1910
C 29 1.7320 2.6457 3.4641 1.0000 9.8056 8.8831
C 30 9.3510 8.0304 8.2452 9.6401 1.0000 2.0000
C 31 8.3410 7.3150 7.0347 8.7807 2.0000 1.0000
C 32 3.0000 4.3589 1.7320 4.0000 8.6324 7.1094
C 33 3.4641 4.0000 1.7320 4.3589 6.9361 5.3841
C 34 9.2282 8.0896 7.9791 9.6165 1.7320 1.7320
C 35 3.6055 4.5826 2.0000 4.5826 7.8980 6.3096
C 36 2.6458 4.5826 3.6055 3.0000 11.1272 9.8817
H 37 3.9011 2.7741 3.0177 4.2301 4.7176 3.6553
H 38 4.0969 3.2496 2.9486 4.5578 4.6754 3.4116
H 39 4.8530 4.0788 3.5567 5.3641 4.1747 2.7402
H 40 5.7516 4.0788 5.1907 5.7912 3.2323 3.0386
H 41 4.9536 3.2497 4.5082 4.9650 4.0223 3.6113
H 42 5.7022 4.7971 4.4266 6.1724 3.3786 1.8742
H 43 6.2906 5.1738 5.1334 6.6694 2.5633 1.2166
H 44 7.4788 5.9156 6.6800 7.6061 1.4156 2.0295
H 45 6.7378 5.1317 6.0268 6.8315 2.1829 2.3451
H 46 0.8743 2.2900 0.8743 1.8397 8.1845 6.9564
H 47 2.2901 1.4158 3.6200 1.4158 8.4123 7.7229
H 48 8.7850 7.2549 7.9010 8.9396 0.6200 2.2900
H 49 6.9448 5.9034 5.6977 7.3667 2.2900 0.6200
H 50 3.0634 1.1767 3.1995 2.9083 6.0754 5.3995
H 51 3.6200 1.6200 4.0130 3.2380 6.2619 5.8150
H 52 3.0634 1.1766 3.8121 2.5121 7.1079 6.5738
H 53 1.7733 3.5192 1.4158 2.7431 9.0302 7.6636
H 54 2.8292 2.7431 1.4158 3.5192 6.2258 4.8796
H 55 2.1114 2.5120 3.8121 1.1766 9.6895 8.8662
H 56 2.2901 3.2380 4.0130 1.6200 10.4117 9.5021
H 57 1.5200 2.9082 3.1995 1.1766 9.9590 8.9431
H 58 9.9362 8.5738 8.8542 10.2024 1.4158 2.6199
H 59 8.3537 7.4650 6.9596 8.8568 2.6200 1.4158
H 60 4.0130 4.3433 2.2901 4.8708 6.4966 4.8948
H 61 9.7485 8.6635 8.4500 10.1663 2.2900 2.2900
H 62 4.2100 5.1927 2.6200 5.1927 8.0821 6.4415
H 63 2.9083 4.7390 4.0750 3.0634 11.4925 10.3023
H 64 3.2380 5.1927 4.0601 3.6200 11.6415 10.3548
H 65 2.5121 4.5067 3.1879 3.0634 10.7851 9.4830
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 4.3589 0.0000
C 27 3.6056 1.7320 0.0000
C 28 4.0000 1.7320 2.9999 0.0000
C 29 3.4641 3.6055 4.3589 2.0000 0.0000
C 30 7.4839 9.0807 7.3495 10.0954 10.6254 0.0000
C 31 6.9625 7.7794 6.0769 8.9780 9.7805 1.7321
C 32 5.1962 1.0000 2.0000 2.6457 4.5826 9.1087
C 33 4.5826 2.0000 1.0000 3.6055 5.1961 7.3841
C 34 7.6539 8.7478 7.0348 9.9004 10.6139 0.9999
C 35 5.2915 1.7320 1.7320 3.4641 5.2915 8.3067
C 36 5.5678 3.0000 4.5826 1.7321 2.6458 11.8052
H 37 2.6332 3.9834 2.3811 4.6883 5.2279 5.4522
H 38 3.2322 3.8479 2.1431 4.7851 5.5565 5.3161
H 39 4.0223 4.3712 2.6401 5.4781 6.3603 4.7095
H 40 3.3785 6.1778 4.6113 6.6560 6.7244 4.1757
H 41 2.5634 5.5057 4.0277 5.8760 5.8951 4.9398
H 42 4.6109 5.2294 3.5014 6.3455 7.1718 3.8565
H 43 4.8338 5.9794 4.2474 6.9980 7.6675 3.1118
H 44 5.2464 7.6218 5.9358 8.3307 8.5581 2.4059
H 45 4.4499 6.9896 5.3403 7.6111 7.7764 3.1512
H 46 3.2380 1.2347 1.8396 1.2347 2.6008 8.8653
H 47 1.8397 4.2100 4.2100 3.1407 1.8396 9.2997
H 48 6.5850 8.8145 7.1003 9.6149 9.8958 1.4158
H 49 5.5821 6.4926 4.7682 7.6106 8.3664 2.6199
H 50 0.6200 4.1517 3.1880 4.0478 3.8121 6.9538
H 51 0.6200 4.9340 4.0601 4.6200 4.0130 7.1943
H 52 0.6200 4.6403 4.0750 4.0477 3.1995 8.0270
H 53 4.4727 0.6201 2.2901 1.2346 3.2069 9.6304
H 54 3.2069 2.2901 0.6201 3.3533 4.4726 6.8310
H 55 3.1995 4.0750 4.6402 2.5558 0.6200 10.5423
H 56 4.0131 4.0601 4.9340 2.3716 0.6201 11.2377
H 57 3.8121 3.1879 4.1517 1.4956 0.6200 10.7437
H 58 7.9937 9.6957 7.9640 10.6929 11.1830 0.6200
H 59 7.1901 7.6462 5.9789 8.9338 9.8556 2.2901
H 60 4.8212 2.6200 1.4158 4.2100 5.7415 6.8911
H 61 8.2502 9.1864 7.4895 10.3933 11.1652 1.4157
H 62 5.8809 2.2901 2.2901 4.0130 5.8808 8.4227
H 63 5.6973 3.5505 5.0675 2.1115 2.5121 12.2009
H 64 6.1810 3.3533 5.0104 2.2901 3.2380 12.2965
H 65 5.5055 2.4825 4.1339 1.5201 2.9083 11.4296
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 7.6806 0.0000
C 33 5.9499 1.7320 0.0000
C 34 1.0001 8.6722 6.9405 0.0000
C 35 6.8142 1.0000 1.0000 7.8122 0.0000
C 36 10.6394 3.6056 5.0000 11.5782 4.5826 0.0000
H 37 4.5640 4.3809 2.9990 5.3864 3.9693 6.4171
H 38 4.2474 4.1009 2.5698 5.1334 3.5660 6.4894
H 39 3.5014 4.4593 2.7835 4.4267 3.7690 7.1517
H 40 4.0277 6.6112 5.1775 4.5082 6.1667 8.3789
H 41 4.6113 6.0167 4.7021 5.1908 5.6656 7.5907
H 42 2.6401 5.2690 3.5603 3.5567 4.5196 8.0220
H 43 2.1431 6.0699 4.3740 2.9486 5.3416 8.6998
H 44 2.8114 7.8849 6.2701 2.9560 7.2652 10.0628
H 45 3.2657 7.3200 5.7660 3.5889 6.7660 9.3416
H 46 7.7458 2.2146 2.6008 8.6660 2.7431 2.9436
H 47 8.6810 5.1927 5.1927 9.4223 5.6200 4.3433
H 48 2.6200 8.9976 7.3263 2.2900 8.3033 11.3459
H 49 1.4157 6.4896 4.7641 2.2901 5.6910 9.2919
H 50 6.3717 4.9156 4.1339 7.0851 4.9081 5.6973
H 51 6.8090 5.7415 5.0104 7.4387 5.7745 6.1810
H 52 7.5581 5.5322 5.0675 8.2301 5.7166 5.5055
H 53 8.3625 1.4158 2.6200 9.3241 2.2901 2.3800
H 54 5.6314 2.6200 1.4158 6.5681 2.2901 5.0105
H 55 9.7909 5.0675 5.5322 10.5891 5.7166 3.2567
H 56 10.4005 5.0104 5.7415 11.2325 5.7745 2.6008
H 57 9.8094 4.1339 4.9155 10.6747 4.9081 2.0404
H 58 2.2901 9.7286 8.0041 1.4157 8.9261 12.4065
H 59 0.6200 7.4702 5.7522 1.4158 6.5663 10.5608
H 60 5.4073 2.2901 0.6201 6.4035 1.4158 5.6200
H 61 1.4158 9.0592 7.3329 0.6200 8.1707 12.0549
H 62 6.8637 1.4158 1.4158 7.8637 0.6200 5.0104
H 63 11.0868 4.2047 5.5456 12.0117 5.1724 0.6200
H 64 11.0860 3.8242 5.3370 12.0371 4.8212 0.6200
H 65 10.2099 3.0148 4.4738 11.1624 4.0019 0.6200
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.6568 0.0000
H 39 1.3910 0.8297 0.0000
H 40 2.2303 2.6163 2.7508 0.0000
H 41 1.7042 2.2381 2.6163 0.8296 0.0000
H 42 2.0264 1.6170 0.8704 2.6163 2.7509 0.0000
H 43 2.4398 2.2130 1.6170 2.2381 2.6163 0.8297
H 44 3.6740 3.7937 3.5076 1.8685 2.6874 2.8964
H 45 3.0093 3.2222 3.0826 1.0715 1.8936 2.6353
H 46 3.4811 3.5521 4.2450 5.5230 4.7722 5.1117
H 47 4.1732 4.6646 5.4935 5.2177 4.3996 6.1995
H 48 4.9318 4.9666 4.5447 3.2065 4.0283 3.7970
H 49 3.1483 2.8479 2.1412 2.8834 3.3383 1.2711
H 50 2.0141 2.6195 3.4040 2.9203 2.0911 3.9933
H 51 2.7324 3.3737 4.1109 3.0300 2.2588 4.6021
H 52 3.2527 3.8472 4.6411 3.8819 3.0883 5.2291
H 53 4.4299 4.3560 4.9248 6.5812 5.8721 5.7896
H 54 1.7611 1.5579 2.1426 3.9913 3.4137 3.0130
H 55 5.2274 5.6190 6.4397 6.5439 5.7162 7.2192
H 56 5.8469 6.1760 6.9786 7.3120 6.4823 7.7915
H 57 5.3013 5.5629 6.3409 6.9557 6.1317 7.1778
H 58 6.0352 5.9193 5.3247 4.6480 5.4358 4.4742
H 59 4.6919 4.2991 3.5046 4.4314 4.9462 2.6865
H 60 2.9133 2.3843 2.4188 4.9909 4.6034 3.1228
H 61 5.9388 5.6520 4.9159 5.1266 5.8022 4.0520
H 62 4.4092 3.9481 4.0388 6.5642 6.1134 4.7232
H 63 6.7749 6.8949 7.5883 8.6565 7.8523 8.4563
H 64 6.9452 6.9832 7.6168 8.9458 8.1655 8.4866
H 65 6.1015 6.1198 6.7440 8.1391 7.3720 7.6135
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 2.1071 0.0000
H 45 1.9700 0.7971 0.0000
H 46 5.7649 7.1441 6.4427 0.0000
H 47 6.5381 7.0851 6.2889 2.9788 0.0000
H 48 2.9679 1.3414 2.1355 8.4129 8.4243 0.0000
H 49 0.7493 2.2859 2.3979 6.3761 7.2765 2.8058
H 50 4.2361 4.7736 3.9829 3.1297 2.3470 6.1149
H 51 4.7182 4.8886 4.0935 3.8389 2.2901 6.2144
H 52 5.4366 5.7473 4.9506 3.4558 1.4245 7.0782
H 53 6.5216 8.0956 7.4376 1.2347 4.0601 9.3150
H 54 3.7196 5.3392 4.7300 2.1302 4.0601 6.5245
H 55 7.6577 8.4003 7.6092 2.9813 1.4244 9.7416
H 56 8.2867 9.1536 8.3688 3.1408 2.2901 10.4928
H 57 7.7272 8.7570 7.9884 2.3258 2.3470 10.0858
H 58 3.7217 2.8161 3.5956 9.4647 9.8198 1.6200
H 59 2.3673 3.3700 3.7574 7.7109 8.8549 3.2400
H 60 3.9500 5.9259 5.4802 3.1644 5.6083 6.9174
H 61 3.4998 3.5650 4.2079 9.1608 10.0074 2.8059
H 62 5.5528 7.5456 7.0947 3.3533 6.2400 8.5200
H 63 9.1077 10.3846 9.6460 3.3461 4.3108 11.6851
H 64 9.1858 10.6054 9.8944 3.4641 4.9591 11.8770
H 65 8.3181 9.7697 9.0694 2.6270 4.4626 11.0312
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 4.9826 0.0000
H 51 5.4659 0.8768 0.0000
H 52 6.1856 1.2399 0.8768 0.0000
H 53 7.0577 4.3483 5.0728 4.6766 0.0000
H 54 4.2838 2.7290 3.6055 3.7269 2.8060 0.0000
H 55 8.3754 3.6267 3.6980 2.8441 3.7269 4.6766
H 56 8.9863 4.3935 4.5380 3.6981 3.6055 5.0728
H 57 8.4033 4.0841 4.3934 3.6267 2.7290 4.3482
H 58 3.2399 7.4787 7.6776 8.5226 10.2428 7.4412
H 59 1.6201 6.5853 7.0855 7.7972 8.2436 5.5815
H 60 4.2766 4.3206 5.1927 5.3469 3.2401 1.6200
H 61 2.8059 7.6758 8.0460 8.8308 9.7728 7.0472
H 62 5.8299 5.4780 6.3493 6.3190 2.8059 2.8059
H 63 9.7219 5.8895 6.2979 5.5678 2.9333 5.4575
H 64 9.7577 6.2979 6.7954 6.1249 2.7430 5.4752
H 65 8.8844 5.5678 6.1249 5.5127 1.8689 4.6037
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.8769 0.0000
H 57 1.2399 0.8768 0.0000
H 58 11.0838 11.7927 11.3155 0.0000
H 59 9.9045 10.4749 9.8454 2.8059 0.0000
H 60 6.0473 6.3006 5.4888 7.5104 5.1812 0.0000
H 61 11.1557 11.7847 11.2091 1.6200 1.6200 6.7752
H 62 6.3190 6.3493 5.4779 9.0385 6.5644 1.6200
H 63 3.0875 2.3258 1.9642 12.7957 11.0320 6.1647
H 64 3.8414 3.1407 2.6423 12.9020 10.9824 5.9543
H 65 3.5282 2.9813 2.2884 12.0366 10.1057 5.0926
H 61 H 62 H 63 H 64 H 65
-------------------------------------------------------
H 61 0.0000
H 62 8.1820 0.0000
H 63 12.5024 5.6146 0.0000
H 64 12.4995 5.1927 0.8768 0.0000
H 65 11.6232 4.4107 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4566967702
O 2 -0.2452190101
O 3 -0.4646129308
O 4 -0.2452394404
O 5 -0.5760392074
O 6 0.0414410508
N 7 -0.2945499608
N 8 -0.3206844679
N 9 0.0796014190
C 10 0.1171710599
C 11 -0.0016260034
C 12 0.0364367106
C 13 0.0027424771
C 14 0.0241699498
C 15 0.0508156393
C 16 0.0651628544
C 17 0.3378372118
C 18 -0.0333605364
C 19 0.0651428422
C 20 0.0156846245
C 21 -0.0286713892
C 22 0.0156843648
C 23 -0.0573431633
C 24 -0.0573431633
C 25 -0.0259926711
C 26 0.0196614620
C 27 -0.0572498306
C 28 0.3372768204
C 29 -0.0259926722
C 30 -0.0614605279
C 31 -0.0614605279
C 32 0.2734361119
C 33 -0.0550641877
C 34 -0.0617406695
C 35 0.0156030033
C 36 0.0819856449
H 37 0.0747149064
H 38 0.0313615736
H 39 0.0313615736
H 40 0.0462847118
H 41 0.0462847118
H 42 0.0427782824
H 43 0.0427782824
H 44 0.0475650214
H 45 0.0475650214
H 46 0.0451425913
H 47 0.1515718967
H 48 0.0620699700
H 49 0.0620699700
H 50 0.0289969974
H 51 0.0289969974
H 52 0.0289969974
H 53 0.0688219538
H 54 0.0620624960
H 55 0.0289969974
H 56 0.0289969974
H 57 0.0289969974
H 58 0.0617669589
H 59 0.0617669589
H 60 0.0619758149
H 61 0.0617583596
H 62 0.0685170150
H 63 0.0660979430
H 64 0.0660979430
H 65 0.0660979430
BOND ANGLES
11 10 1 C3 C3 O3 125.999
10 1 17 C3 O3 C2 119.999
12 10 1 C3 C3 O3 126.000
10 1 17 C3 O3 C2 119.999
37 10 1 HC C3 O3 63.001
10 1 17 C3 O3 C2 119.999
36 3 28 C3 O3 C2 120.001
28 3 36 C2 O3 C3 120.001
3 36 63 O3 C3 HC 90.001
3 36 64 O3 C3 HC 179.974
3 36 65 O3 C3 HC 89.999
13 7 12 C3 N3 C3 107.995
7 12 40 N3 C3 HC 84.000
7 12 41 N3 C3 HC 167.984
14 7 12 C3 N3 C3 126.006
7 12 40 N3 C3 HC 84.000
7 12 41 N3 C3 HC 167.984
12 7 13 C3 N3 C3 107.995
7 13 42 N3 C3 HC 167.999
7 13 43 N3 C3 HC 84.001
14 7 13 C3 N3 C3 125.999
7 13 42 N3 C3 HC 167.999
7 13 43 N3 C3 HC 84.001
12 7 14 C3 N3 C3 126.006
7 14 18 N3 C3 Car 120.003
7 14 44 N3 C3 HC 160.000
7 14 45 N3 C3 HC 79.999
13 7 14 C3 N3 C3 125.999
7 14 18 N3 C3 Car 120.003
7 14 44 N3 C3 HC 160.000
7 14 45 N3 C3 HC 79.999
22 8 20 C2 Npl C2 119.999
8 20 25 Npl C2 C3 120.001
47 8 20 HC Npl C2 120.001
8 20 25 Npl C2 C3 120.001
20 8 22 C2 Npl C2 119.999
8 22 29 Npl C2 C3 119.999
47 8 22 HC Npl C2 120.001
8 22 29 Npl C2 C3 119.999
20 8 47 C2 Npl HC 120.001
22 8 47 C2 Npl HC 120.001
1 10 11 O3 C3 C3 125.999
10 11 13 C3 C3 C3 107.997
10 11 38 C3 C3 HC 84.001
10 11 39 C3 C3 HC 168.002
12 10 11 C3 C3 C3 108.001
10 11 13 C3 C3 C3 107.997
10 11 38 C3 C3 HC 84.001
10 11 39 C3 C3 HC 168.002
37 10 11 HC C3 C3 62.998
10 11 13 C3 C3 C3 107.997
10 11 38 C3 C3 HC 84.001
10 11 39 C3 C3 HC 168.002
1 10 12 O3 C3 C3 126.000
10 12 40 C3 C3 HC 167.994
10 12 41 C3 C3 HC 84.010
11 10 12 C3 C3 C3 108.001
10 12 40 C3 C3 HC 167.994
10 12 41 C3 C3 HC 84.010
37 10 12 HC C3 C3 170.999
10 12 40 C3 C3 HC 167.994
10 12 41 C3 C3 HC 84.010
1 10 37 O3 C3 HC 63.001
11 10 37 C3 C3 HC 62.998
12 10 37 C3 C3 HC 170.999
38 11 13 HC C3 C3 168.001
11 13 42 C3 C3 HC 83.999
11 13 43 C3 C3 HC 167.997
39 11 13 HC C3 C3 84.001
11 13 42 C3 C3 HC 83.999
11 13 43 C3 C3 HC 167.997
13 11 38 C3 C3 HC 168.001
39 11 38 HC C3 HC 84.001
13 11 39 C3 C3 HC 84.001
38 11 39 HC C3 HC 84.001
41 12 40 HC C3 HC 83.984
40 12 41 HC C3 HC 83.984
43 13 42 HC C3 HC 83.998
42 13 43 HC C3 HC 83.998
44 14 18 HC C3 Car 79.998
14 18 23 C3 Car Car 120.003
14 18 24 C3 Car Car 120.000
45 14 18 HC C3 Car 159.999
14 18 23 C3 Car Car 120.003
14 18 24 C3 Car Car 120.000
18 14 44 Car C3 HC 79.998
45 14 44 HC C3 HC 80.001
18 14 45 Car C3 HC 159.999
44 14 45 HC C3 HC 80.001
19 15 16 C2 C3 C2 119.999
15 16 17 C3 C2 C2 120.001
15 16 20 C3 C2 C2 120.001
21 15 16 Car C3 C2 120.001
15 16 17 C3 C2 C2 120.001
15 16 20 C3 C2 C2 120.001
46 15 16 HC C3 C2 179.974
15 16 17 C3 C2 C2 120.001
15 16 20 C3 C2 C2 120.001
16 15 19 C2 C3 C2 119.999
15 19 22 C3 C2 C2 120.001
15 19 28 C3 C2 C2 119.999
21 15 19 Car C3 C2 120.001
15 19 22 C3 C2 C2 120.001
15 19 28 C3 C2 C2 119.999
46 15 19 HC C3 C2 60.002
15 19 22 C3 C2 C2 120.001
15 19 28 C3 C2 C2 119.999
16 15 21 C2 C3 Car 120.001
15 21 26 C3 Car Car 120.001
15 21 27 C3 Car Car 120.001
19 15 21 C2 C3 Car 120.001
15 21 26 C3 Car Car 120.001
15 21 27 C3 Car Car 120.001
46 15 21 HC C3 Car 59.998
15 21 26 C3 Car Car 120.001
15 21 27 C3 Car Car 120.001
16 15 46 C2 C3 HC 179.974
19 15 46 C2 C3 HC 60.002
21 15 46 Car C3 HC 59.998
20 16 17 C2 C2 C2 119.998
17 16 20 C2 C2 C2 119.998
16 20 25 C2 C2 C3 119.998
24 18 23 Car Car Car 119.998
18 23 30 Car Car Car 120.003
18 23 48 Car Car HC 120.000
23 18 24 Car Car Car 119.998
18 24 31 Car Car Car 120.008
18 24 49 Car Car HC 119.998
28 19 22 C2 C2 C2 120.001
19 22 29 C2 C2 C3 120.001
22 19 28 C2 C2 C2 120.001
27 21 26 Car Car Car 119.999
21 26 32 Car Car Car 120.001
21 26 53 Car Car HC 120.002
26 21 27 Car Car Car 119.999
21 27 33 Car Car Car 120.001
21 27 54 Car Car HC 120.002
48 23 30 HC Car Car 119.997
23 30 34 Car Car Car 120.000
23 30 58 Car Car HC 120.002
30 23 48 Car Car HC 119.997
49 24 31 HC Car Car 119.994
24 31 34 Car Car Car 119.990
24 31 59 Car Car HC 120.013
31 24 49 Car Car HC 119.994
51 25 50 HC C3 HC 90.000
52 25 50 HC C3 HC 179.974
50 25 51 HC C3 HC 90.000
52 25 51 HC C3 HC 90.000
50 25 52 HC C3 HC 179.974
51 25 52 HC C3 HC 90.000
53 26 32 HC Car Car 119.997
26 32 35 Car Car Car 120.001
32 26 53 Car Car HC 119.997
54 27 33 HC Car Car 119.997
27 33 35 Car Car Car 120.001
27 33 60 Car Car HC 119.997
33 27 54 Car Car HC 119.997
56 29 55 HC C3 HC 90.005
57 29 55 HC C3 HC 179.974
55 29 56 HC C3 HC 90.005
57 29 56 HC C3 HC 89.995
55 29 57 HC C3 HC 179.974
56 29 57 HC C3 HC 89.995
58 30 34 HC Car Car 119.998
30 34 61 Car Car HC 120.003
34 30 58 Car Car HC 119.998
59 31 34 HC Car Car 119.997
31 34 61 Car Car HC 119.994
34 31 59 Car Car HC 119.997
60 33 35 HC Car Car 120.002
33 35 62 Car Car HC 120.001
35 33 60 Car Car HC 120.002
64 36 63 HC C3 HC 90.000
65 36 63 HC C3 HC 179.974
63 36 64 HC C3 HC 90.000
65 36 64 HC C3 HC 90.000
63 36 65 HC C3 HC 179.974
64 36 65 HC C3 HC 90.000
TORSION ANGLES
11 10 1 17 0.026
12 10 1 17 179.974
37 10 1 17 0.026
10 1 17 2 0.026
10 1 17 16 179.974
36 3 28 4 0.026
36 3 28 19 179.974
28 3 36 63 179.974
28 3 36 64 0.026
28 3 36 65 0.026
13 7 12 10 0.026
13 7 12 40 179.974
13 7 12 41 179.974
14 7 12 10 179.974
14 7 12 40 0.026
14 7 12 41 0.026
12 7 13 11 0.026
12 7 13 42 179.974
12 7 13 43 179.974
14 7 13 11 179.974
14 7 13 42 0.026
14 7 13 43 0.026
12 7 14 18 179.974
12 7 14 44 0.026
12 7 14 45 0.026
13 7 14 18 0.026
13 7 14 44 179.974
13 7 14 45 179.974
22 8 20 16 0.026
22 8 20 25 179.974
47 8 20 16 179.974
47 8 20 25 0.026
20 8 22 19 0.026
20 8 22 29 179.974
47 8 22 19 179.974
47 8 22 29 0.026
5 9 32 26 179.974
5 9 32 35 0.026
6 9 32 26 0.026
6 9 32 35 179.974
1 10 11 13 179.974
1 10 11 38 0.026
1 10 11 39 0.026
12 10 11 13 0.026
12 10 11 38 179.974
12 10 11 39 179.974
37 10 11 13 179.974
37 10 11 38 0.026
37 10 11 39 0.026
1 10 12 7 179.974
1 10 12 40 0.026
1 10 12 41 0.026
11 10 12 7 0.026
11 10 12 40 179.974
11 10 12 41 179.974
37 10 12 7 0.026
37 10 12 40 179.974
37 10 12 41 179.974
10 11 13 7 0.026
10 11 13 42 179.974
10 11 13 43 179.974
38 11 13 7 179.974
38 11 13 42 0.026
38 11 13 43 0.026
39 11 13 7 179.974
39 11 13 42 0.026
39 11 13 43 0.026
7 14 18 23 179.974
7 14 18 24 0.026
44 14 18 23 0.026
44 14 18 24 179.974
45 14 18 23 0.026
45 14 18 24 179.974
19 15 16 17 179.974
19 15 16 20 0.026
21 15 16 17 0.026
21 15 16 20 179.974
46 15 16 17 0.026
46 15 16 20 179.974
16 15 19 22 0.026
16 15 19 28 179.974
21 15 19 22 179.974
21 15 19 28 0.026
46 15 19 22 179.974
46 15 19 28 0.026
16 15 21 26 179.974
16 15 21 27 0.026
19 15 21 26 0.026
19 15 21 27 179.974
46 15 21 26 0.026
46 15 21 27 179.974
15 16 17 1 179.974
15 16 17 2 0.026
20 16 17 1 0.026
20 16 17 2 179.974
15 16 20 8 0.026
15 16 20 25 179.974
17 16 20 8 179.974
17 16 20 25 0.026
14 18 23 30 179.974
14 18 23 48 0.026
24 18 23 30 0.026
24 18 23 48 179.974
14 18 24 31 179.974
14 18 24 49 0.026
23 18 24 31 0.026
23 18 24 49 179.974
15 19 22 8 0.026
15 19 22 29 179.974
28 19 22 8 179.974
28 19 22 29 0.026
15 19 28 3 179.974
15 19 28 4 0.026
22 19 28 3 0.026
22 19 28 4 179.974
8 20 25 50 179.974
8 20 25 51 0.026
8 20 25 52 0.026
16 20 25 50 0.026
16 20 25 51 179.974
16 20 25 52 179.974
15 21 26 32 179.974
15 21 26 53 0.026
27 21 26 32 0.026
27 21 26 53 179.974
15 21 27 33 179.974
15 21 27 54 0.026
26 21 27 33 0.026
26 21 27 54 179.974
8 22 29 55 0.026
8 22 29 56 179.974
8 22 29 57 179.974
19 22 29 55 179.974
19 22 29 56 0.026
19 22 29 57 0.026
18 23 30 34 0.026
18 23 30 58 179.974
48 23 30 34 179.974
48 23 30 58 0.026
18 24 31 34 0.026
18 24 31 59 179.974
49 24 31 34 179.974
49 24 31 59 0.026
21 26 32 9 179.974
21 26 32 35 0.026
53 26 32 9 0.026
53 26 32 35 179.974
21 27 33 35 0.026
21 27 33 60 179.974
54 27 33 35 179.974
54 27 33 60 0.026
23 30 34 31 0.026
23 30 34 61 179.974
58 30 34 31 179.974
58 30 34 61 0.026
24 31 34 30 0.026
24 31 34 61 179.974
59 31 34 30 179.974
59 31 34 61 0.026
9 32 35 33 179.974
9 32 35 62 0.026
26 32 35 33 0.026
26 32 35 62 179.974
27 33 35 32 0.026
27 33 35 62 179.974
60 33 35 32 179.974
60 33 35 62 0.026
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 10 is chiral: clockwise
C 15 is chiral: counterclockwise
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