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Moexipril |
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ID: API-28890 CAS:103775-10-6 Supplier:APIchem SMILES:O=C(N1[C@@H](Cc2c(C1)cc(OC)c(OC)c2)C(=O)O)[C@H](N[C@@H](CCc1ccccc1)C(=O)OCC)C ChemMol.com FORMULA: C27H34N2O7
MASS: 498.5681
EXACT MASS: 498.2366014
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.6458 0.0000
O 3 6.3149 5.3518 0.0000
O 4 6.1506 6.0692 2.0484 0.0000
O 5 1.0000 1.7321 6.1506 6.3149 0.0000
O 6 4.5826 7.2111 9.2309 8.0452 5.5678 0.0000
O 7 3.4641 6.0828 9.0692 8.2409 4.3589 1.7320
N 8 1.7321 2.6457 4.6528 4.4272 2.0000 5.1962
N 9 2.0000 4.5826 7.0693 6.3034 3.0000 2.6457
C 10 2.0000 1.7320 4.4272 4.6528 1.7321 6.0828
C 11 3.0000 2.0000 3.5302 4.0693 2.6458 6.9282
C 12 2.6458 3.4641 4.0693 3.5302 3.0000 5.2915
C 13 3.6056 3.0000 2.7151 3.0692 3.4642 7.0000
C 14 3.4642 3.6056 3.0692 2.7151 3.6056 6.2450
C 15 1.7321 4.0000 6.0692 5.3518 2.6458 3.4641
C 16 1.0001 3.0000 5.6380 5.2622 1.7321 4.3589
C 17 3.0000 5.5678 7.6173 6.6094 4.0000 1.7320
C 18 4.6204 3.6230 1.7701 2.7152 4.3908 7.9818
C 19 1.7321 1.0000 5.2622 5.6380 1.0001 6.2450
C 20 4.3908 4.6264 2.7152 1.7701 4.6204 6.5586
C 21 3.6056 6.0000 7.2755 6.0453 4.5826 2.0000
C 22 2.6458 4.5826 5.6343 4.6372 3.4641 3.6056
C 23 5.3623 4.6402 1.0000 1.7702 5.2642 8.2498
C 24 5.2642 5.0693 1.7702 1.0000 5.3623 7.5923
C 25 4.5826 7.0000 7.9988 6.5952 5.5678 1.7321
C 26 3.6055 6.2450 8.6117 7.6009 4.5826 1.0000
C 27 5.2915 7.5498 7.8671 6.2736 6.2450 2.6458
C 28 5.1962 7.2111 6.9823 5.3168 6.0828 3.4641
C 29 6.2450 8.5440 8.7143 7.0221 7.2111 3.0000
C 30 6.6241 5.2584 0.9999 3.0483 6.3112 9.9098
C 31 6.3112 6.6214 3.0483 0.9999 6.6241 7.5975
C 32 5.2915 7.9373 10.2151 9.0452 6.2450 1.0000
C 33 6.0828 7.9373 7.0471 5.2086 6.9283 4.3590
C 34 7.0000 9.1651 8.7664 6.9406 7.9373 4.0000
C 35 6.9283 8.8882 7.9819 6.0894 7.8103 4.5826
C 36 6.2450 8.8882 10.8810 9.5795 7.2111 1.7320
H 37 1.3801 1.8397 5.0030 5.0802 1.2347 5.5843
H 38 3.5890 2.1943 3.1638 4.0065 3.1513 7.5396
H 39 2.9562 1.4331 3.9544 4.6562 2.4060 7.1640
H 40 2.4060 3.7220 4.6561 3.9544 2.9561 4.6716
H 41 3.1513 4.0761 4.0065 3.1638 3.5889 5.2294
H 42 2.2901 4.6200 6.4008 5.4988 3.2380 2.9436
H 43 2.7431 5.2004 7.0015 5.9960 3.7289 2.2901
H 44 1.7732 4.4187 7.3996 6.7663 2.7431 2.8292
H 45 4.8552 3.5019 1.8858 3.2148 4.5015 8.4558
H 46 4.5015 5.0497 3.2148 1.8858 4.8552 6.1974
H 47 3.8982 6.1381 6.9262 5.5807 4.8385 2.5069
H 48 3.1102 5.4215 6.7254 5.5885 4.0630 2.5068
H 49 2.9083 5.0675 6.2161 5.1184 3.8121 3.0148
H 50 3.2380 5.0104 5.4401 4.2524 4.0130 3.8242
H 51 2.5121 4.1339 5.0616 4.1926 3.1995 4.2047
H 52 4.3997 6.9193 8.3363 7.0321 5.3983 1.1267
H 53 5.1245 7.5856 8.5800 7.1236 6.1177 1.6278
H 54 2.8292 0.6201 5.9399 6.6893 1.8397 7.4070
H 55 4.6695 6.6109 6.4550 4.8706 5.5285 3.5191
H 56 6.4222 8.8161 9.2579 7.6033 7.4071 2.7431
H 57 7.2021 5.8784 1.1766 3.1123 6.9150 10.3581
H 58 6.8822 5.2952 1.6199 3.6683 6.4866 10.3569
H 59 6.0546 4.6384 1.1766 3.1092 5.7109 9.4809
H 60 5.7109 6.1391 3.1092 1.1766 6.0546 7.0322
H 61 6.4866 7.0137 3.6683 1.6199 6.8822 7.3744
H 62 6.9150 7.1251 3.1123 1.1766 7.2021 8.1707
H 63 4.8262 7.4664 10.0231 8.9620 5.7556 1.0812
H 64 5.6193 8.2567 10.7581 9.6314 6.5415 1.5968
H 65 6.1648 7.8437 6.5682 4.6774 6.9559 4.8708
H 66 7.5792 9.7747 9.3372 7.4811 8.5255 4.3433
H 67 7.4716 9.3512 8.1178 6.1644 8.3334 5.1928
H 68 6.4445 9.0888 11.3370 10.0945 7.3846 2.1114
H 69 6.8428 9.4829 11.3186 9.9469 7.8144 2.2901
H 70 6.1022 8.7271 10.4419 9.0777 7.0878 1.5200
O 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
N 8 4.5826 0.0000
N 9 2.0000 2.6458 0.0000
C 10 5.2915 1.0000 3.4641 0.0000
C 11 6.2450 1.7320 4.3589 1.0000 0.0000
C 12 5.0000 1.0000 3.0000 1.7320 2.0000 0.0000
C 13 6.5575 2.0000 4.5827 1.7321 1.0001 1.7321
C 14 6.0000 1.7321 4.0001 2.0000 1.7321 1.0001
C 15 3.0000 1.7320 1.0001 2.6457 3.4641 2.0000
C 16 3.6056 1.0000 1.7321 1.7320 2.6457 1.7320
C 17 1.7320 3.4641 1.0000 4.3589 5.1962 3.6056
C 18 7.5929 3.0416 5.6113 2.6799 1.7603 2.6903
C 19 5.1962 1.7320 3.6056 1.0000 1.7320 2.6457
C 20 6.5702 2.6799 4.5978 3.0416 2.6903 1.7603
C 21 2.6458 3.6055 1.7321 4.5826 5.2915 3.4641
C 22 3.6055 2.0000 1.7321 3.0000 3.6055 1.7320
C 23 8.0693 3.6767 6.0694 3.5322 2.7088 3.0694
C 24 7.6041 3.5322 5.6240 3.6767 3.0694 2.7088
C 25 3.0000 4.5826 2.6458 5.5678 6.2450 4.3589
C 26 1.0000 4.3589 1.7320 5.1962 6.0828 4.5826
C 27 4.0000 5.0000 3.4641 6.0000 6.5574 4.5826
C 28 4.5826 4.5826 3.6056 5.5678 6.0000 4.0000
C 29 4.5826 6.0000 4.3589 7.0000 7.5498 5.5678
C 30 9.6041 5.0659 7.6142 4.6492 3.6720 4.6454
C 31 7.9938 4.6492 6.1429 5.0659 4.6454 3.6720
C 32 2.0000 6.0828 3.4641 6.9282 7.8102 6.2450
C 33 5.5678 5.2915 4.5827 6.2450 6.5574 4.5826
C 34 5.5677 6.5574 5.1962 7.5498 8.0000 6.0000
C 35 6.0000 6.2450 5.2916 7.2111 7.5498 5.5678
C 36 3.0000 6.9282 4.3589 7.8102 8.6602 7.0000
H 37 4.7101 0.8743 2.9436 0.6200 1.6199 1.8396
H 38 6.8638 2.3452 4.9780 1.5968 0.6201 2.5069
H 39 6.3410 2.0296 4.5430 1.0813 0.6200 2.5069
H 40 4.4225 1.0812 2.4267 2.0295 2.5068 0.6199
H 41 5.1441 1.5968 3.1672 2.3451 2.5068 0.6200
H 42 2.7431 2.2901 0.8744 3.2380 4.0130 2.3715
H 43 2.2901 2.9435 0.8743 3.8787 4.6695 3.0074
H 44 1.7732 2.8292 0.6200 3.5192 4.4726 3.3533
H 45 7.9732 3.3912 6.0159 2.8620 1.8710 3.1811
H 46 6.3567 2.8620 4.4323 3.3912 3.1811 1.8710
H 47 3.2657 3.6167 2.1830 4.6148 5.2294 3.3038
H 48 2.8113 2.9898 1.4156 3.9716 4.6716 2.8556
H 49 3.1879 2.5558 1.5201 3.5505 4.2047 2.3520
H 50 4.0601 2.3716 2.2901 3.3533 3.8242 1.8397
H 51 4.0750 1.4956 2.1115 2.4825 3.0148 1.1121
H 52 2.4267 4.6339 2.4059 5.5908 6.3409 4.5429
H 53 3.1671 5.1957 3.1512 6.1774 6.8637 4.9779
H 54 6.1648 3.1408 4.8212 2.2901 2.6200 4.0130
H 55 4.4186 3.9755 3.2069 4.9562 5.3800 3.3800
H 56 4.4187 6.3328 4.4727 7.3297 7.9350 5.9770
H 57 10.1189 5.6131 8.1226 5.2396 4.2715 5.1334
H 58 9.9717 5.3997 7.9963 4.8855 3.8886 5.0693
H 59 9.1025 4.5376 7.1236 4.0677 3.0807 4.1926
H 60 7.3858 4.0677 5.5251 4.5376 4.1926 3.0807
H 61 7.9005 4.8855 6.1237 5.3997 5.0693 3.8886
H 62 8.6035 5.2396 6.7610 5.6131 5.1334 4.2715
H 63 1.4332 5.7469 3.1021 6.5469 7.4596 5.9981
H 64 2.1944 6.5339 3.8917 7.3422 8.2506 6.7558
H 65 5.9770 5.2100 4.8213 6.1257 6.3470 4.4187
H 66 5.9770 7.1725 5.7415 8.1660 8.6200 6.6200
H 67 6.6200 6.7056 5.8809 7.6540 7.9350 5.9770
H 68 3.0634 7.2581 4.6402 8.1043 8.9863 7.3996
H 69 3.6200 7.4716 4.9340 8.3704 9.2024 7.4969
H 70 3.0634 6.6399 4.1517 7.5557 8.3675 6.6344
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 3.6056 3.0000 0.0000
C 16 3.0000 2.6458 1.0000 0.0000
C 17 5.2916 4.5827 1.7321 2.6458 0.0000
C 18 1.0416 1.7761 4.6264 4.0415 6.2894 0.0000
C 19 2.6458 3.0000 3.0000 2.0000 4.5826 3.4922
C 20 1.7761 1.0416 3.6230 3.4922 5.0071 2.0694
C 21 5.1962 4.3589 2.0000 3.0000 1.0001 6.1272
C 22 3.4641 2.6458 1.0000 1.7320 2.0000 4.4034
C 23 1.8001 2.0693 5.0693 4.6536 6.6241 1.0417
C 24 2.0693 1.8001 4.6402 4.4241 6.0488 1.8002
C 25 6.0828 5.1962 3.0000 4.0000 1.7321 6.9722
C 26 6.2450 5.5678 2.6458 3.4641 1.0000 7.2553
C 27 6.2450 5.2915 3.6055 4.5826 2.6458 7.0426
C 28 5.5678 4.5826 3.4641 4.3589 3.0000 6.2861
C 29 7.2111 6.2450 4.5826 5.5678 3.4641 7.9792
C 30 3.0659 3.6671 6.6214 6.0659 8.2477 2.0245
C 31 3.6671 3.0659 5.2584 5.3571 6.2997 3.5321
C 32 7.9373 7.2111 4.3589 5.1962 2.6457 8.9326
C 33 6.0000 5.0000 4.3589 5.1962 4.0001 6.5956
C 34 7.5498 6.5574 5.2915 6.2450 4.3589 8.2252
C 35 7.0000 6.0000 5.1962 6.0828 4.5827 7.5875
C 36 8.7178 7.9373 5.1962 6.0828 3.4641 9.6882
H 37 2.2901 2.3716 2.2146 1.2347 3.8787 3.2738
H 38 1.0813 2.0296 4.0762 3.2657 5.8078 1.4308
H 39 1.5968 2.3452 3.7221 2.8114 5.4396 2.2029
H 40 2.3451 1.5968 1.4332 1.4155 2.9899 3.3102
H 41 2.0295 1.0812 2.1944 2.1829 3.6168 2.8551
H 42 4.0601 3.3533 0.6200 1.6200 1.2347 5.0548
H 43 4.7101 3.9755 1.2347 2.2146 0.6201 5.6964
H 44 4.8213 4.3434 1.4158 1.8397 1.4158 5.8617
H 45 1.4558 2.3299 5.0497 4.3807 6.7454 0.6199
H 46 2.3299 1.4558 3.5019 3.5457 4.7261 2.6893
H 47 5.0181 4.1189 2.1944 3.1671 1.5969 5.8946
H 48 4.5869 3.7689 1.4332 2.4267 1.0813 5.5299
H 49 4.0841 3.2567 1.1766 2.1114 1.4956 5.0198
H 50 3.5192 2.6009 1.6199 2.2900 2.3716 4.3756
H 51 2.8442 2.0404 1.1766 1.5200 2.5558 3.7882
H 52 6.2748 5.4395 2.9561 3.9399 1.4155 7.2084
H 53 6.7004 5.8078 3.5889 4.5875 2.1829 7.5835
H 54 3.6201 4.2101 4.3433 3.3533 5.8193 4.2260
H 55 4.9563 3.9755 2.9435 3.7979 2.7431 5.6936
H 56 7.6540 6.7056 4.8212 5.8193 3.5192 8.4583
H 57 3.6180 4.1404 7.1251 6.6117 8.7195 2.5842
H 58 3.4148 4.1169 7.0137 6.3956 8.6735 2.3878
H 59 2.5452 3.2437 6.1391 5.5358 7.7967 1.5127
H 60 3.2437 2.5452 4.6384 4.7495 5.6994 3.2644
H 61 4.1169 3.4148 5.2952 5.5070 6.1815 4.0798
H 62 4.1404 3.6180 5.8784 5.9673 6.9035 3.8814
H 63 7.6549 6.9830 4.0507 4.8211 2.4059 8.6686
H 64 8.4275 7.7335 4.8282 5.6149 3.1512 9.4351
H 65 5.7153 4.7206 4.4726 5.2330 4.3434 6.2349
H 66 8.1661 7.1725 5.8808 6.8428 4.8708 8.8318
H 67 7.3297 6.3328 5.7415 6.6018 5.1928 7.8528
H 68 9.1010 8.3563 5.5323 6.3723 3.8121 10.0895
H 69 9.2231 8.4158 5.7415 6.6486 4.0130 10.1778
H 70 8.3631 7.5460 4.9156 5.8449 3.1995 9.3109
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.0415 0.0000
C 21 5.0000 4.5812 0.0000
C 22 3.6055 3.0072 1.7320 0.0000
C 23 4.4241 1.8002 6.3072 4.6477 0.0000
C 24 4.6536 1.0417 5.6079 4.0488 1.0416 0.0000
C 25 6.0000 5.2837 1.0000 2.6457 7.0585 6.2775
C 26 5.2915 6.0070 1.7321 3.0000 7.6169 7.0487
C 27 6.5574 5.1802 1.7320 3.0000 6.9804 6.1048
C 28 6.2450 4.3383 2.0000 2.6457 6.1309 5.2126
C 29 7.5498 6.0634 2.6457 4.0000 7.8592 6.9445
C 30 5.3571 3.5321 7.9962 6.3055 1.7320 2.6863
C 31 6.0659 2.0245 5.6173 4.4180 2.6863 1.7320
C 32 7.0000 7.5517 3.0000 4.5826 9.2302 8.5872
C 33 7.0000 4.5539 3.0000 3.4641 6.2841 5.2946
C 34 8.1853 6.2195 3.4641 4.5826 7.9794 7.0063
C 35 7.9373 5.5379 3.6056 4.3589 7.2479 6.2443
C 36 7.9373 8.1828 3.6056 5.2915 9.9115 9.2031
H 37 0.8743 3.3917 4.2029 2.7431 4.0824 4.1306
H 38 2.1829 2.8552 5.8750 4.1713 2.4601 3.0207
H 39 1.4156 3.3102 5.6351 4.0024 3.2097 3.6572
H 40 2.8113 2.2029 2.8556 1.1267 3.6571 3.2097
H 41 3.2657 1.4308 3.3039 1.6279 3.0207 2.4601
H 42 3.6200 3.8350 1.3800 0.8743 5.4044 4.8734
H 43 4.2029 4.3870 0.8743 1.3800 6.0097 5.4287
H 44 3.4849 5.0295 2.2901 2.2901 6.4032 6.0365
H 45 3.5457 2.6893 6.6422 4.9111 1.4559 2.3593
H 46 4.3807 0.6199 4.2006 2.7519 2.3593 1.4559
H 47 5.1441 4.2126 0.6200 1.6279 5.9806 5.2164
H 48 4.4225 4.0541 0.6200 1.1266 5.7474 5.0906
H 49 4.0750 3.5537 1.1121 0.6200 5.2363 4.5927
H 50 4.0601 2.7415 1.8396 0.6200 4.4794 3.7698
H 51 3.1879 2.4952 2.3520 0.6200 4.0684 3.5302
H 52 5.9239 5.6314 1.0812 2.8113 7.3749 6.6481
H 53 6.5860 5.8655 1.5967 3.2657 7.6489 6.8466
H 54 1.4158 5.2364 6.3328 5.0104 5.2494 5.6893
H 55 5.6519 3.7800 1.7732 2.0699 5.5791 4.6906
H 56 7.8169 6.5847 2.8292 4.3433 8.3844 7.4907
H 57 5.9673 3.8814 8.4186 6.7537 2.1114 2.9461
H 58 5.5070 4.0798 8.4716 6.7626 2.2900 3.2791
H 59 4.7495 3.2644 7.6010 5.8887 1.5201 2.5539
H 60 5.5358 1.5127 5.0425 3.8025 2.5539 1.5201
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H 62 6.6117 2.5842 6.2007 5.0346 2.9461 2.1114
H 63 6.5507 7.4021 2.9561 4.3997 9.0295 8.4432
H 64 7.3456 8.1124 3.5889 5.1245 9.7684 9.1510
H 65 6.9386 4.1706 3.3533 3.5192 5.8488 4.8370
H 66 8.7923 6.8164 4.0130 5.1927 8.5663 7.5833
H 67 8.4157 5.7863 4.2100 4.8708 7.4388 6.4148
H 68 8.1613 8.6542 4.0751 5.7166 10.3585 9.6828
H 69 8.5255 8.6093 4.0601 5.7745 10.3600 9.6175
H 70 7.7565 7.7325 3.1879 4.9080 9.4841 8.7411
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 2.0000 0.0000
C 27 1.0000 3.0000 0.0000
C 28 1.7320 3.6055 1.0000 0.0000
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C 30 8.7743 9.2280 8.7123 7.8596 9.5892 0.0000
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H 69 3.3533 3.2380 3.8242 4.8212 3.5191 12.0556
H 70 2.4825 2.5121 3.0148 4.0019 2.8441 11.1815
C 31 C 32 C 33 C 34 C 35 C 36
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C 32 8.5910 0.0000
C 33 4.3770 5.1962 0.0000
C 34 6.0987 4.5826 1.7321 0.0000
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C 36 9.0419 1.0000 5.2915 4.3589 5.1962 0.0000
H 37 5.4036 6.3988 6.1257 7.3256 7.0643 7.3024
H 38 4.6932 8.4268 6.9906 8.4844 7.9887 9.2715
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H 41 3.1756 6.2098 4.0522 5.5395 5.0468 6.9002
H 42 5.2920 3.8787 3.8787 4.7100 4.6695 4.6695
H 43 5.7077 3.2380 3.7289 4.3318 4.4187 4.0130
H 44 6.6634 3.5191 5.1928 5.7415 5.8809 4.4726
H 45 4.0839 9.3910 7.2093 8.8303 8.2027 10.1735
H 46 1.8116 7.1964 3.9463 5.6254 4.9259 7.7769
H 47 5.0934 3.4977 2.4267 3.1021 3.1102 4.0024
H 48 5.2351 3.4977 3.1671 3.8917 3.8982 4.1712
H 49 4.8101 4.0019 3.1995 4.1339 4.0204 4.6842
H 50 3.9347 4.8212 2.9436 4.2029 3.8787 5.4428
H 51 4.0828 5.1724 3.8121 5.0675 4.7546 5.9015
H 52 6.5323 2.0783 3.2657 3.1512 3.5889 2.5563
H 53 6.5260 2.3874 2.8114 2.4059 2.9562 2.5563
H 54 7.2367 8.0774 8.4158 9.5825 9.3512 9.0479
H 55 4.2409 4.4726 1.4158 2.6200 2.2901 4.8212
H 56 6.8704 3.2070 2.6200 1.4157 2.2901 2.9436
H 57 4.0978 11.3357 8.2102 9.9333 9.1357 12.0229
H 58 4.6682 11.3142 8.5668 10.2677 9.5225 12.0540
H 59 4.0931 10.4376 7.7936 9.4784 8.7626 11.1797
H 60 0.6200 8.0289 4.0324 5.7645 4.9210 8.5100
H 61 0.6200 8.3571 3.9013 5.6028 4.6831 8.7495
H 62 0.6200 9.1605 4.7775 6.4751 5.5472 9.5844
H 63 8.5715 0.6200 5.4395 4.9968 5.6350 1.5967
H 64 9.1941 0.6200 5.8078 5.1331 5.8750 1.0812
H 65 3.8120 5.7415 0.6200 2.2901 1.4158 5.8809
H 66 6.6143 4.8212 2.2901 0.6200 1.4158 4.4726
H 67 5.2358 5.8809 1.4158 1.4158 0.6200 5.7415
H 68 9.5856 1.1766 5.9015 4.9753 5.8162 0.6200
H 69 9.3644 1.6200 5.4429 4.3318 5.2331 0.6200
H 70 8.5088 1.1766 4.6842 3.7436 4.5762 0.6200
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.2128 0.0000
H 39 1.6310 0.7971 0.0000
H 40 1.9444 3.0557 2.9499 0.0000
H 41 2.4530 2.9499 3.0557 0.7971 0.0000
H 42 2.8292 4.6161 4.3067 1.7577 2.4188 0.0000
H 43 3.4435 5.2737 4.9524 2.3887 2.9986 0.6582
H 44 2.9436 5.0910 4.5739 2.8284 3.6052 1.4674
H 45 3.4790 1.3661 2.1588 3.7976 3.4099 5.5151
H 46 3.6553 3.4100 3.7977 2.1588 1.3661 3.6161
H 47 4.3069 5.7859 5.6293 2.7302 3.0401 1.6081
H 48 3.6093 5.2552 5.0193 2.2430 2.7303 0.8251
H 49 3.2349 4.7788 4.5784 1.7448 2.2179 0.6949
H 50 3.1864 4.3464 4.2856 1.3369 1.5205 1.4157
H 51 2.3137 3.5682 3.4417 0.5130 1.0722 1.3470
H 52 5.1684 6.9323 6.6575 3.9317 4.3810 2.3529
H 53 5.7979 7.4363 7.2249 4.3889 4.7288 2.9702
H 54 2.2901 2.7952 2.0484 4.2219 4.6305 4.9592
H 55 4.7805 5.8686 5.8685 2.9323 2.9323 2.4693
H 56 7.0000 8.4786 8.3457 5.4288 5.6310 4.2029
H 57 5.8452 3.7881 4.5781 5.7372 5.1288 7.4930
H 58 5.5042 3.3368 4.0929 5.6878 5.1705 7.4388
H 59 4.6824 2.5666 3.3497 4.8113 4.3030 6.5620
H 60 4.8437 4.3030 4.8114 3.3497 2.5666 4.6767
H 61 5.6838 5.1705 5.6879 4.0930 3.3368 5.2560
H 62 5.9755 5.1289 5.7372 4.5782 3.7881 5.9082
H 63 5.9950 8.0792 7.6179 5.3870 6.0217 3.6297
H 64 6.7919 8.8698 8.4140 6.1410 6.7519 4.3843
H 65 6.0677 6.7403 6.9042 4.1288 3.8485 4.0538
H 66 7.9350 9.1037 9.1037 6.1580 6.1580 5.2915
H 67 7.5414 8.3457 8.4786 5.6310 5.4288 5.2330
H 68 7.5722 9.6026 9.1825 6.7800 7.3390 5.0409
H 69 7.8743 9.8099 9.4515 6.8793 7.3639 5.1962
H 70 7.0767 8.9712 8.6352 6.0182 6.4910 4.3551
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.4674 0.0000
H 45 6.1657 6.2186 0.0000
H 46 4.1114 4.9170 3.3092 0.0000
H 47 1.3135 2.7807 6.4393 3.7787 0.0000
H 48 0.5869 2.0285 6.0363 3.7173 0.7971 0.0000
H 49 0.8982 2.1342 5.5306 3.2386 1.0722 0.5129
H 50 1.7732 2.8736 4.9262 2.3810 1.5204 1.3369
H 51 1.9418 2.5890 4.2917 2.3293 2.2179 1.7448
H 52 1.7254 2.8161 7.7223 5.2206 1.4515 1.6888
H 53 2.3955 3.5955 8.1268 5.3941 1.6888 2.2063
H 54 5.5039 4.5826 4.0749 5.6474 6.5195 5.7762
H 55 2.3800 3.8242 6.2840 3.2404 1.1540 1.7992
H 56 3.6794 4.9340 9.0337 6.0446 2.7169 3.3946
H 57 8.1082 8.4140 2.4222 4.3908 8.0856 7.8577
H 58 8.0764 8.2286 2.0288 4.6493 8.1955 7.8856
H 59 7.1999 7.3645 1.2105 3.8531 7.3344 7.0126
H 60 5.1029 6.0436 3.8531 1.2105 4.5358 4.6411
H 61 5.6116 6.6744 4.6493 2.0288 4.8704 5.1028
H 62 6.3155 7.2831 4.3908 2.4222 5.6639 5.8345
H 63 3.0231 3.0690 9.1004 7.0902 3.5152 3.3739
H 64 3.7600 3.8654 9.8764 7.7737 4.1033 4.0618
H 65 4.0000 5.4400 6.8535 3.5527 2.7466 3.4185
H 66 4.8860 6.2700 9.4388 6.2176 3.6870 4.4690
H 67 5.0104 6.4759 8.4718 5.1673 3.6980 4.4781
H 68 4.3935 4.6766 10.5559 8.2708 4.5146 4.6117
H 69 4.5380 5.0728 10.6769 8.1775 4.4011 4.6482
H 70 3.6980 4.3482 9.8153 7.3021 3.5248 3.7814
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 1.2399 0.8768 0.0000
H 52 2.1917 2.8966 3.4311 0.0000
H 53 2.6591 3.2087 3.8765 0.7971 0.0000
H 54 5.4575 5.4752 4.6037 7.2027 7.8993 0.0000
H 55 1.7852 1.6041 2.4800 2.3980 2.2860 7.0643
H 56 3.7799 4.1416 4.9203 2.1356 1.3414 9.1610
H 57 7.3461 6.5895 6.1667 9.4855 9.7464 6.4216
H 58 7.3731 6.6778 6.1540 9.5506 9.8781 5.8025
H 59 6.5004 5.8150 5.2789 8.6808 9.0196 5.1833
H 60 4.2066 3.3300 3.4628 5.9825 6.0171 6.7489
H 61 4.7163 3.8566 4.1363 6.2825 6.2076 7.6224
H 62 5.4174 4.5435 4.7027 7.0936 7.0526 7.7435
H 63 3.8558 4.7107 4.9615 2.1996 2.6818 7.5764
H 64 4.5587 5.3939 5.7016 2.6948 2.9967 8.3563
H 65 3.3596 2.9436 3.7750 3.7574 3.3700 8.3507
H 66 4.7316 4.8212 5.6842 3.5956 2.8161 10.1859
H 67 4.5703 4.3589 5.2278 4.2080 3.5651 9.8315
H 68 5.1222 5.9135 6.3160 3.0633 3.1429 9.2089
H 69 5.1595 5.8808 6.3904 2.9854 2.8384 9.6526
H 70 4.2912 5.0047 5.5256 2.1106 1.9901 8.9271
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 2.8059 0.0000
H 57 7.6312 10.4344 0.0000
H 58 7.8585 10.6608 0.8768 0.0000
H 59 7.0306 9.8270 1.2400 0.8767 0.0000
H 60 3.7427 6.4417 4.2340 4.7066 4.0436 0.0000
H 61 3.9283 6.4520 4.7119 5.2882 4.7066 0.8767
H 62 4.7677 7.3264 4.0530 4.7119 4.2340 1.2400
H 63 4.5738 3.6656 11.1223 11.0561 10.1799 7.9914
H 64 5.0909 3.7365 11.8682 11.8212 10.9446 8.6275
H 65 1.6200 3.2400 7.7203 8.1161 7.3668 3.5068
H 66 3.2400 1.6199 10.4998 10.8522 10.0703 6.3076
H 67 2.8059 2.8059 9.2525 9.6891 8.9588 5.0186
H 68 5.3850 3.5607 12.4678 12.4669 11.5907 9.0431
H 69 5.1242 2.9436 12.4703 12.5309 11.6592 8.8520
H 70 4.2731 2.3279 11.5941 11.6596 10.7888 7.9894
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 0.8768 0.0000
H 63 8.3802 9.1567 0.0000
H 64 8.9684 9.7672 0.7971 0.0000
H 65 3.3136 4.1873 5.9513 6.3574 0.0000
H 66 6.0973 6.9627 5.2853 5.3348 2.8059 0.0000
H 67 4.6747 5.5143 6.2391 6.4566 1.6200 1.6200
H 68 9.3100 10.1369 1.6343 0.8923 6.4868 5.0752
H 69 9.0399 9.8890 2.2128 1.6309 6.0492 4.3589
H 70 8.1975 9.0408 1.7880 1.5201 5.2782 3.8755
H 67 H 68 H 69 H 70
--------------------------------------------
H 67 0.0000
H 68 6.3607 0.0000
H 69 5.7415 0.8768 0.0000
H 70 5.1225 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2738659180
O 2 -0.4793153831
O 3 -0.4914432412
O 4 -0.4914425628
O 5 -0.2488952435
O 6 -0.4638284822
O 7 -0.2490775608
N 8 -0.2820859043
N 9 -0.2937280934
C 10 0.1270824137
C 11 0.0018463495
C 12 0.0409936288
C 13 -0.0367135354
C 14 -0.0231591360
C 15 0.0827222970
C 16 0.2333127715
C 17 0.1067093879
C 18 -0.0127436108
C 19 0.3257965223
C 20 -0.0113624051
C 21 -0.0231604714
C 22 -0.0411293112
C 23 0.1617596898
C 24 0.1618077957
C 25 -0.0257523202
C 26 0.3243205671
C 27 -0.0472931359
C 28 -0.0585719060
C 29 -0.0585719060
C 30 0.0789623093
C 31 0.0789623135
C 32 0.0896999139
C 33 -0.0615013413
C 34 -0.0615013413
C 35 -0.0617417067
C 36 -0.0305877354
H 37 0.0619732723
H 38 0.0336682108
H 39 0.0336682108
H 40 0.0514081109
H 41 0.0514081109
H 42 0.0553718442
H 43 0.0576304234
H 44 0.1233960551
H 45 0.0658050831
H 46 0.0658544948
H 47 0.0288704067
H 48 0.0288704067
H 49 0.0249355562
H 50 0.0249355562
H 51 0.0249355562
H 52 0.0313784791
H 53 0.0313784791
H 54 0.2951131867
H 55 0.0620287884
H 56 0.0620287884
H 57 0.0659954487
H 58 0.0659954487
H 59 0.0659954487
H 60 0.0659954487
H 61 0.0659954487
H 62 0.0659954487
H 63 0.0694462228
H 64 0.0694462228
H 65 0.0617664460
H 66 0.0617664460
H 67 0.0617583555
H 68 0.0262269623
H 69 0.0262269623
H 70 0.0262269623
BOND ANGLES
54 2 19 HO O3 C2 119.997
19 2 54 C2 O3 HO 119.997
30 3 23 C3 O3 Car 120.009
3 23 24 O3 Car Car 120.227
23 3 30 Car O3 C3 120.009
3 30 57 O3 C3 HC 90.004
3 30 58 O3 C3 HC 179.974
3 30 59 O3 C3 HC 90.005
31 4 24 C3 O3 Car 120.009
24 4 31 Car O3 C3 120.009
4 31 60 O3 C3 HC 90.005
4 31 61 O3 C3 HC 179.974
4 31 62 O3 C3 HC 90.004
32 6 26 C3 O3 C2 120.001
26 6 32 C2 O3 C3 120.001
6 32 36 O3 C3 C3 120.001
6 32 63 O3 C3 HC 79.995
6 32 64 O3 C3 HC 160.002
12 8 10 C3 Nam C3 120.001
8 10 11 Nam C3 C3 120.001
8 10 19 Nam C3 C2 120.001
8 10 37 Nam C3 HC 59.998
16 8 10 C2 Nam C3 120.001
8 10 11 Nam C3 C3 120.001
8 10 19 Nam C3 C2 120.001
8 10 37 Nam C3 HC 59.998
10 8 12 C3 Nam C3 120.001
8 12 14 Nam C3 Car 120.001
8 12 40 Nam C3 HC 80.000
8 12 41 Nam C3 HC 160.009
16 8 12 C2 Nam C3 119.999
8 12 14 Nam C3 Car 120.001
8 12 40 Nam C3 HC 80.000
8 12 41 Nam C3 HC 160.009
10 8 16 C3 Nam C2 120.001
12 8 16 C3 Nam C2 119.999
16 15 9 C2 C3 N3 119.998
15 9 44 C3 N3 HC 120.000
22 15 9 C3 C3 N3 120.001
15 9 44 C3 N3 HC 120.000
42 15 9 HC C3 N3 60.002
15 9 44 C3 N3 HC 120.000
21 17 9 C3 C3 N3 119.998
17 9 44 C3 N3 HC 120.002
26 17 9 C2 C3 N3 120.001
17 9 44 C3 N3 HC 120.002
43 17 9 HC C3 N3 60.003
17 9 44 C3 N3 HC 120.002
19 10 11 C2 C3 C3 119.999
10 11 13 C3 C3 Car 120.001
10 11 38 C3 C3 HC 160.003
10 11 39 C3 C3 HC 80.006
37 10 11 HC C3 C3 179.974
10 11 13 C3 C3 Car 120.001
10 11 38 C3 C3 HC 160.003
10 11 39 C3 C3 HC 80.006
11 10 19 C3 C3 C2 119.999
37 10 19 HC C3 C2 60.002
11 10 37 C3 C3 HC 179.974
19 10 37 C2 C3 HC 60.002
38 11 13 HC C3 Car 79.996
11 13 14 C3 Car Car 119.998
11 13 18 C3 Car Car 119.116
39 11 13 HC C3 Car 159.993
11 13 14 C3 Car Car 119.998
11 13 18 C3 Car Car 119.116
13 11 38 Car C3 HC 79.996
39 11 38 HC C3 HC 79.997
13 11 39 Car C3 HC 159.993
38 11 39 HC C3 HC 79.997
40 12 14 HC C3 Car 159.999
12 14 20 C3 Car Car 119.116
41 12 14 HC C3 Car 79.990
12 14 20 C3 Car Car 119.116
14 12 40 Car C3 HC 159.999
41 12 40 HC C3 HC 80.009
14 12 41 Car C3 HC 79.990
40 12 41 HC C3 HC 80.009
18 13 14 Car Car Car 120.886
13 14 20 Car Car Car 120.886
14 13 18 Car Car Car 120.886
13 18 23 Car Car Car 119.554
13 18 45 Car Car HC 120.221
9 15 16 N3 C3 C2 119.998
22 15 16 C3 C3 C2 120.001
42 15 16 HC C3 C2 179.974
9 15 22 N3 C3 C3 120.001
15 22 49 C3 C3 HC 89.999
15 22 50 C3 C3 HC 179.974
15 22 51 C3 C3 HC 90.001
16 15 22 C2 C3 C3 120.001
15 22 49 C3 C3 HC 89.999
15 22 50 C3 C3 HC 179.974
15 22 51 C3 C3 HC 90.001
42 15 22 HC C3 C3 59.999
15 22 49 C3 C3 HC 89.999
15 22 50 C3 C3 HC 179.974
15 22 51 C3 C3 HC 90.001
9 15 42 N3 C3 HC 60.002
16 15 42 C2 C3 HC 179.974
22 15 42 C3 C3 HC 59.999
9 17 21 N3 C3 C3 119.998
17 21 25 C3 C3 C3 119.998
17 21 47 C3 C3 HC 160.005
17 21 48 C3 C3 HC 79.998
26 17 21 C2 C3 C3 120.001
17 21 25 C3 C3 C3 119.998
17 21 47 C3 C3 HC 160.005
17 21 48 C3 C3 HC 79.998
43 17 21 HC C3 C3 59.995
17 21 25 C3 C3 C3 119.998
17 21 47 C3 C3 HC 160.005
17 21 48 C3 C3 HC 79.998
9 17 26 N3 C3 C2 120.001
21 17 26 C3 C3 C2 120.001
43 17 26 HC C3 C2 179.974
9 17 43 N3 C3 HC 60.003
21 17 43 C3 C3 HC 59.995
26 17 43 C2 C3 HC 179.974
45 18 23 HC Car Car 120.225
18 23 24 Car Car Car 119.560
23 18 45 Car Car HC 120.225
46 20 24 HC Car Car 120.225
24 20 46 Car Car HC 120.225
47 21 25 HC C3 C3 79.997
21 25 27 C3 C3 Car 120.001
21 25 52 C3 C3 HC 79.997
21 25 53 C3 C3 HC 159.996
48 21 25 HC C3 C3 160.004
21 25 27 C3 C3 Car 120.001
21 25 52 C3 C3 HC 79.997
21 25 53 C3 C3 HC 159.996
25 21 47 C3 C3 HC 79.997
48 21 47 HC C3 HC 80.007
25 21 48 C3 C3 HC 160.004
47 21 48 HC C3 HC 80.007
50 22 49 HC C3 HC 90.000
51 22 49 HC C3 HC 179.974
49 22 50 HC C3 HC 90.000
51 22 50 HC C3 HC 90.000
49 22 51 HC C3 HC 179.974
50 22 51 HC C3 HC 90.000
52 25 27 HC C3 Car 160.002
25 27 28 C3 Car Car 119.999
25 27 29 C3 Car Car 120.001
53 25 27 HC C3 Car 80.004
25 27 28 C3 Car Car 119.999
25 27 29 C3 Car Car 120.001
27 25 52 Car C3 HC 160.002
53 25 52 HC C3 HC 79.999
27 25 53 Car C3 HC 80.004
52 25 53 HC C3 HC 79.999
29 27 28 Car Car Car 120.001
27 28 33 Car Car Car 120.001
27 28 55 Car Car HC 120.001
28 27 29 Car Car Car 120.001
27 29 34 Car Car Car 120.001
27 29 56 Car Car HC 120.002
55 28 33 HC Car Car 119.998
28 33 35 Car Car Car 119.998
28 33 65 Car Car HC 120.000
33 28 55 Car Car HC 119.998
56 29 34 HC Car Car 119.998
29 34 35 Car Car Car 120.001
29 34 66 Car Car HC 120.001
34 29 56 Car Car HC 119.998
58 30 57 HC C3 HC 90.000
59 30 57 HC C3 HC 179.974
57 30 58 HC C3 HC 90.000
59 30 58 HC C3 HC 89.991
57 30 59 HC C3 HC 179.974
58 30 59 HC C3 HC 89.991
61 31 60 HC C3 HC 89.991
62 31 60 HC C3 HC 179.974
60 31 61 HC C3 HC 89.991
62 31 61 HC C3 HC 90.000
60 31 62 HC C3 HC 179.974
61 31 62 HC C3 HC 90.000
63 32 36 HC C3 C3 160.004
32 36 68 C3 C3 HC 90.000
32 36 69 C3 C3 HC 179.974
32 36 70 C3 C3 HC 90.000
64 32 36 HC C3 C3 79.997
32 36 68 C3 C3 HC 90.000
32 36 69 C3 C3 HC 179.974
32 36 70 C3 C3 HC 90.000
36 32 63 C3 C3 HC 160.004
64 32 63 HC C3 HC 80.007
36 32 64 C3 C3 HC 79.997
63 32 64 HC C3 HC 80.007
65 33 35 HC Car Car 120.002
33 35 67 Car Car HC 120.002
35 33 65 Car Car HC 120.002
66 34 35 HC Car Car 119.998
34 35 67 Car Car HC 120.000
35 34 66 Car Car HC 119.998
69 36 68 HC C3 HC 90.000
70 36 68 HC C3 HC 179.974
68 36 69 HC C3 HC 90.000
70 36 69 HC C3 HC 90.000
68 36 70 HC C3 HC 179.974
69 36 70 HC C3 HC 90.000
TORSION ANGLES
54 2 19 5 0.026
54 2 19 10 179.974
30 3 23 18 0.026
30 3 23 24 179.974
23 3 30 57 179.974
23 3 30 58 0.026
23 3 30 59 0.026
31 4 24 20 0.026
31 4 24 23 179.974
24 4 31 60 0.026
24 4 31 61 0.026
24 4 31 62 179.974
32 6 26 7 0.026
32 6 26 17 179.974
26 6 32 36 179.974
26 6 32 63 0.026
26 6 32 64 0.026
12 8 10 11 0.026
12 8 10 19 179.974
12 8 10 37 179.974
16 8 10 11 179.974
16 8 10 19 0.026
16 8 10 37 0.026
10 8 12 14 0.026
10 8 12 40 179.974
10 8 12 41 179.974
16 8 12 14 179.974
16 8 12 40 0.026
16 8 12 41 0.026
10 8 16 1 0.026
10 8 16 15 179.974
12 8 16 1 179.974
12 8 16 15 0.026
16 15 9 17 179.974
16 15 9 44 0.026
22 15 9 17 0.026
22 15 9 44 179.974
42 15 9 17 0.026
42 15 9 44 179.974
21 17 9 15 0.026
21 17 9 44 179.974
26 17 9 15 179.974
26 17 9 44 0.026
43 17 9 15 0.026
43 17 9 44 179.974
8 10 11 13 0.026
8 10 11 38 179.974
8 10 11 39 179.974
19 10 11 13 179.974
19 10 11 38 0.026
19 10 11 39 0.026
37 10 11 13 0.026
37 10 11 38 179.974
37 10 11 39 179.974
8 10 19 2 179.974
8 10 19 5 0.026
11 10 19 2 0.026
11 10 19 5 179.974
37 10 19 2 179.974
37 10 19 5 0.026
10 11 13 14 0.026
10 11 13 18 179.974
38 11 13 14 179.974
38 11 13 18 0.026
39 11 13 14 179.974
39 11 13 18 0.026
8 12 14 13 0.026
8 12 14 20 179.974
40 12 14 13 179.974
40 12 14 20 0.026
41 12 14 13 179.974
41 12 14 20 0.026
11 13 14 12 0.026
11 13 14 20 179.974
18 13 14 12 179.974
18 13 14 20 0.026
11 13 18 23 179.974
11 13 18 45 0.026
14 13 18 23 0.026
14 13 18 45 179.974
12 14 20 24 179.974
12 14 20 46 0.026
13 14 20 24 0.026
13 14 20 46 179.974
9 15 16 1 0.026
9 15 16 8 179.974
22 15 16 1 179.974
22 15 16 8 0.026
42 15 16 1 180.000
42 15 16 8 180.000
9 15 22 49 0.026
9 15 22 50 0.026
9 15 22 51 179.974
16 15 22 49 179.974
16 15 22 50 179.974
16 15 22 51 0.026
42 15 22 49 0.026
42 15 22 50 0.026
42 15 22 51 179.974
9 17 21 25 179.974
9 17 21 47 0.026
9 17 21 48 0.026
26 17 21 25 0.026
26 17 21 47 179.974
26 17 21 48 179.974
43 17 21 25 179.974
43 17 21 47 0.026
43 17 21 48 0.026
9 17 26 6 179.974
9 17 26 7 0.026
21 17 26 6 0.026
21 17 26 7 179.974
43 17 26 6 0.026
43 17 26 7 179.974
13 18 23 3 179.974
13 18 23 24 0.026
45 18 23 3 0.026
45 18 23 24 179.974
14 20 24 4 179.974
14 20 24 23 0.026
46 20 24 4 0.026
46 20 24 23 179.974
17 21 25 27 179.974
17 21 25 52 0.026
17 21 25 53 0.026
47 21 25 27 0.026
47 21 25 52 179.974
47 21 25 53 179.974
48 21 25 27 0.026
48 21 25 52 179.974
48 21 25 53 179.974
3 23 24 4 0.026
3 23 24 20 179.974
18 23 24 4 179.974
18 23 24 20 0.026
21 25 27 28 0.026
21 25 27 29 179.974
52 25 27 28 179.974
52 25 27 29 0.026
53 25 27 28 179.974
53 25 27 29 0.026
25 27 28 33 179.974
25 27 28 55 0.026
29 27 28 33 0.026
29 27 28 55 179.974
25 27 29 34 179.974
25 27 29 56 0.026
28 27 29 34 0.026
28 27 29 56 179.974
27 28 33 35 0.026
27 28 33 65 179.974
55 28 33 35 179.974
55 28 33 65 0.026
27 29 34 35 0.026
27 29 34 66 179.974
56 29 34 35 179.974
56 29 34 66 0.026
6 32 36 68 179.974
6 32 36 69 180.000
6 32 36 70 0.026
63 32 36 68 0.026
63 32 36 69 180.000
63 32 36 70 179.974
64 32 36 68 0.026
64 32 36 69 180.000
64 32 36 70 179.974
28 33 35 34 0.026
28 33 35 67 179.974
65 33 35 34 179.974
65 33 35 67 0.026
29 34 35 33 0.026
29 34 35 67 179.974
66 34 35 33 179.974
66 34 35 67 0.026
CHIRAL ATOMS
C 10 is chiral: clockwise
C 15 is chiral: counterclockwise
C 17 is chiral: clockwise
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