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Bulleyaconitine A |
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ID: API-28652 CAS:107668-79-1 Supplier:APIchem SMILES:O(C12C3C4N(CC5(C(C4(C4C1C(C(O)(C4)C(OC)C2)C(=O)c1ccc(OC)cc1)C(OC)CC5)C3OC)COC)CC)C(=O)C ChemMol.com FORMULA: C35H49NO9
MASS: 627.7649
EXACT MASS: 627.3407322
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 2.4595 0.0000
O 3 4.2285 4.0035 0.0000
O 4 4.0895 5.2106 2.4975 0.0000
O 5 3.4785 5.1105 3.3318 1.1688 0.0000
O 6 4.5154 2.1148 4.3227 6.3021 6.5447 0.0000
O 7 2.9017 5.0575 4.3937 2.5654 1.4098 6.8221
O 8 1.7321 0.8773 4.3209 5.0973 4.8030 2.9839
O 9 4.3233 6.7148 7.7257 6.1708 5.0124 8.8151
N 10 4.5994 3.1184 2.1849 4.5707 5.1755 2.4285
C 11 2.8365 2.4266 1.6187 3.0703 3.3804 3.2346
C 12 2.5575 2.9329 1.6855 2.3118 2.5167 4.0547
C 13 2.6053 1.5829 2.4208 3.8656 4.0249 2.5210
C 14 3.7421 2.7040 1.5601 3.7118 4.2268 2.7646
C 15 1.0662 1.5829 3.4923 3.9640 3.6547 3.5191
C 16 1.8452 2.9328 2.5213 2.4025 2.1808 4.4482
C 17 0.9999 2.4266 3.2435 3.2228 2.8075 4.2404
C 18 1.9268 1.0000 3.1816 4.2120 4.1303 2.6851
C 19 3.3432 1.6211 2.7351 4.5711 4.8388 1.7320
C 20 3.7006 3.0649 1.0000 3.1403 3.7239 3.3490
C 21 3.1396 4.2356 2.1722 1.0000 1.2067 5.4564
C 22 3.2447 3.7912 1.3522 1.5477 2.0722 4.7552
C 23 2.3355 3.7912 2.7417 1.7569 1.3196 5.2939
C 24 0.9962 3.0485 3.6635 3.1365 2.4823 4.9280
C 25 4.5355 2.7018 2.8443 5.1166 5.6063 1.6867
C 26 2.4802 4.2529 3.2987 1.8448 1.0000 5.8583
C 27 4.1020 2.4766 2.4209 4.6184 5.0848 1.9372
C 28 4.2526 3.0849 1.6188 3.9766 4.5915 2.8036
C 29 3.5301 1.2099 3.7351 5.4762 5.6259 1.0000
C 30 5.5096 4.1173 2.3496 4.8471 5.6257 3.2077
C 31 2.0253 4.0640 3.7351 2.4668 1.5549 5.8277
C 32 1.0001 1.8680 4.6857 4.9520 4.4379 3.9813
C 33 2.3638 1.0000 4.8980 5.8122 5.5291 2.8183
C 34 6.3297 4.6661 3.3425 5.8387 6.6254 3.3126
C 35 2.1793 4.5453 4.7313 3.3292 2.2571 6.4729
C 36 5.2210 4.7892 1.0001 3.0995 4.0967 4.7351
C 37 4.1063 5.9815 4.2877 1.9136 1.0000 7.5084
C 38 1.7321 2.5788 5.6847 5.8189 5.1878 4.6107
C 39 4.9672 2.5116 5.3062 7.1980 7.3532 1.0000
C 40 3.1728 5.5427 5.3609 3.5468 2.3800 7.4483
C 41 1.7544 4.2118 5.2407 4.1935 3.1939 6.2653
C 42 3.7033 6.1535 6.3382 4.5363 3.3676 8.1495
C 43 2.5933 4.9882 6.2369 5.0581 3.9847 7.0845
C 44 3.4703 5.9114 6.7270 5.2039 4.0556 7.9856
C 45 5.1970 7.6256 8.3091 6.5249 5.3566 9.7101
H 46 3.3742 3.3060 0.8557 2.3836 2.9422 3.9758
H 47 2.7101 0.8463 3.2232 4.6868 4.7575 1.8958
H 48 4.2072 3.5104 0.8227 3.2492 3.9660 3.5561
H 49 0.8976 1.6757 4.3418 4.6754 4.2168 3.7852
H 50 1.4846 3.3061 3.3206 2.6329 2.0092 5.0600
H 51 2.7642 0.9045 3.1854 4.6810 4.7680 1.8619
H 52 3.2944 3.2762 0.9341 2.3431 2.8740 3.9954
H 53 3.8312 4.3811 1.2979 1.2141 2.0683 5.2125
H 54 3.5662 3.6978 0.7582 2.0105 2.6761 4.3920
H 55 2.9786 4.6339 3.1919 1.3988 0.5044 6.1310
H 56 0.4141 2.7745 4.0970 3.7529 3.0892 4.7813
H 57 1.2190 3.5509 4.1949 3.3448 2.4990 5.4970
H 58 5.1551 3.2751 3.1334 5.5201 6.0904 1.9300
H 59 4.6283 2.5321 3.4336 5.6325 6.0466 1.1048
H 60 2.6415 4.7565 4.1467 2.4522 1.3394 6.5121
H 61 4.7190 3.0390 2.5821 4.9446 5.5131 2.1008
H 62 4.3134 2.3626 3.0407 5.2101 5.6242 1.3546
H 63 4.6427 3.6754 1.2856 3.7707 4.5219 3.3853
H 64 4.8182 3.4321 2.0569 4.5057 5.1774 2.7390
H 65 3.5722 1.1139 4.3229 5.9458 6.0045 1.0812
H 66 2.9191 0.6259 3.6785 5.1664 5.2075 1.5967
H 67 5.2057 4.0815 1.7474 4.2422 5.0535 3.4952
H 68 5.9833 4.7119 2.4490 4.9062 5.7803 3.8147
H 69 4.5551 5.4388 2.2555 0.6200 1.7857 6.3354
H 70 2.9805 1.1767 5.1795 6.2931 6.0761 2.4899
H 71 2.5110 1.6201 5.4710 6.2368 5.8598 3.3317
H 72 1.7492 1.1766 4.6823 5.3600 4.9991 3.2336
H 73 6.6809 5.1652 3.3380 5.7982 6.6671 3.9154
H 74 6.8621 5.0759 3.9599 6.4548 7.2453 3.5216
H 75 6.0219 4.1992 3.4600 5.9439 6.6416 2.7176
H 76 5.3252 5.1645 1.1767 2.6954 3.7718 5.2812
H 77 5.8376 5.3126 1.6200 3.5637 4.6162 5.0736
H 78 5.1894 4.4688 1.1767 3.5662 4.4841 4.2096
H 79 3.6902 5.7270 4.4883 2.2919 1.1766 7.3783
H 80 4.5626 6.5401 4.8892 2.4677 1.6200 8.1102
H 81 4.5689 6.2871 4.1705 1.6852 1.1767 7.6865
H 82 2.1115 2.2682 5.7430 6.1284 5.5878 4.1871
H 83 2.2901 3.1007 6.3042 6.3760 5.6915 5.0613
H 84 1.5201 2.9873 5.6936 5.5615 4.8344 5.0748
H 85 5.5021 3.0436 5.4419 7.4769 7.7144 1.1766
H 86 5.3230 2.9070 5.9188 7.7662 7.8766 1.6200
H 87 4.4544 2.0303 5.2409 6.9632 7.0283 1.1766
H 88 3.5675 5.8444 5.2166 3.1894 2.0303 7.6643
H 89 1.1854 3.6228 5.0150 4.2758 3.3871 5.6973
H 90 4.3169 6.7623 6.7629 4.8094 3.6494 8.7440
H 91 2.7043 4.9695 6.6085 5.5892 4.5462 7.0834
H 92 5.4998 7.8863 8.8025 7.0921 5.9233 9.9893
H 93 5.7593 8.2008 8.7089 6.8093 5.6490 10.2747
H 94 4.9535 7.4078 7.8336 5.9683 4.8032 9.4633
O 7 O 8 O 9 N 10 C 11 C 12
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O 7 0.0000
O 8 4.5290 0.0000
O 9 3.6056 5.8813 0.0000
N 10 5.9149 3.8183 8.7510 0.0000
C 11 3.9553 2.7027 6.8046 1.9863 0.0000
C 12 3.1282 2.9655 6.1671 2.7869 0.8676 0.0000
C 13 4.3678 1.9944 6.8357 2.0031 0.8675 1.5633
C 14 4.9278 3.2391 7.8044 0.9879 1.0076 1.8006
C 15 3.4787 1.1521 5.3766 3.5664 1.9495 1.9495
C 16 2.4319 2.7061 5.3051 3.5495 1.5634 0.8677
C 17 2.6353 2.0000 4.9075 3.8474 1.9495 1.5634
C 18 4.1835 1.1476 6.2439 2.8137 1.5633 1.9495
C 19 5.2340 2.3334 7.6347 1.4999 1.5026 2.3319
C 20 4.5307 3.4784 7.5790 1.4546 0.8675 1.4336
C 21 2.2517 4.0979 5.7398 3.9715 2.2369 1.4037
C 22 3.0436 3.8270 6.4031 3.1191 1.5280 0.8675
C 23 1.7320 3.5024 5.0001 4.1889 2.2520 1.4038
C 24 2.0299 2.5014 4.2566 4.4981 2.5508 1.9958
C 25 6.2024 3.4933 8.8009 0.7519 2.2594 3.1209
C 26 1.1182 3.8673 4.5164 4.8087 2.8677 2.0235
C 27 5.6814 3.2000 8.3323 0.6482 1.7351 2.5963
C 28 5.3708 3.6834 8.3069 0.5943 1.5027 2.2471
C 29 5.8384 2.0844 7.8430 2.2499 2.4208 3.1816
C 30 6.5317 4.8144 9.5605 1.0000 2.7578 3.4459
C 31 0.9999 3.5681 4.0000 5.0352 3.0525 2.2766
C 32 3.8992 1.0000 4.8932 4.5873 3.1303 3.1171
C 33 5.2205 0.7266 6.3063 4.1172 3.2862 3.6406
C 34 7.5139 5.4435 10.4696 1.7321 3.6730 4.4085
C 35 0.9999 3.8983 3.0000 5.9296 3.9452 3.2242
C 36 5.2727 5.2024 8.6830 2.3522 2.5210 2.6852
C 37 1.3902 5.5906 4.6755 6.1742 4.3720 3.5057
C 38 4.4361 1.7320 4.6423 5.5132 4.1285 4.1004
C 39 7.4989 3.2869 9.1614 3.4220 4.1310 4.9118
C 40 1.0000 4.8966 2.6458 6.7671 4.7844 3.9998
C 41 2.0000 3.4467 2.6458 6.1101 4.1813 3.6062
C 42 2.0001 5.4260 1.7321 7.6551 5.6690 4.9205
C 43 2.6457 4.1647 1.7320 7.0810 5.1701 4.6063
C 44 2.6458 5.1112 1.0000 7.7957 5.8358 5.1788
C 45 4.0000 6.8096 1.0000 9.4980 7.5253 6.8290
H 46 3.8038 3.5315 6.9869 2.2386 0.8811 0.8500
H 47 4.9349 1.5341 7.0330 2.2997 1.7164 2.3750
H 48 4.8820 3.9683 8.0264 1.3635 1.3790 1.8595
H 49 3.7749 0.8619 5.0399 4.2673 2.7846 2.7846
H 50 1.7700 2.8575 4.4567 4.3770 2.3934 1.7107
H 51 4.9635 1.6000 7.0865 2.2352 1.6937 2.3701
H 52 3.7201 3.4816 6.8973 2.3028 0.8589 0.7628
H 53 3.2548 4.4441 6.7484 3.3638 2.0407 1.4796
H 54 3.6580 3.8757 6.9676 2.5657 1.2852 1.0122
H 55 1.2525 4.3050 4.8205 4.8920 3.0230 2.1559
H 56 2.4891 2.1013 4.1345 4.6685 2.8127 2.4116
H 57 1.6969 2.9137 3.6435 5.1163 3.1612 2.5588
H 58 6.7553 4.0883 9.4143 0.9539 2.8001 3.6451
H 59 6.5400 3.3833 8.9415 1.3706 2.6670 3.5338
H 60 0.3102 4.2428 3.7416 5.6212 3.6557 2.8362
H 61 6.1987 3.7955 8.9334 0.4010 2.2457 3.0797
H 62 6.1364 3.1777 8.6095 1.0802 2.2457 3.1131
H 63 5.4415 4.2301 8.5516 1.0049 1.8110 2.3934
H 64 5.9868 4.1119 8.9156 0.3324 2.1159 2.8659
H 65 6.0902 1.9461 7.8202 2.8590 2.9339 3.6349
H 66 5.3179 1.4816 7.2262 2.5487 2.1982 2.8547
H 67 6.0126 4.6978 9.1395 1.0813 2.3847 2.9805
H 68 6.7847 5.3848 9.9363 1.5968 3.1748 3.7753
H 69 3.1853 5.4173 6.7908 4.4187 3.1536 2.5061
H 70 5.8219 1.2964 6.8920 4.1373 3.6008 4.0601
H 71 5.4125 1.1757 6.1216 4.7368 3.8533 4.1404
H 72 4.6238 0.3791 5.7276 4.1899 3.0662 3.2852
H 73 7.6469 5.9107 10.7314 2.1115 3.9323 4.5964
H 74 8.1250 5.8853 11.0411 2.2901 4.2596 5.0127
H 75 7.4305 5.0096 10.2387 1.5201 3.5055 4.3026
H 76 5.0342 5.4975 8.5346 2.9364 2.7954 2.7690
H 77 5.8373 5.7683 9.2809 2.6472 3.1106 3.3050
H 78 5.5704 4.9676 8.8724 1.7922 2.3804 2.7427
H 79 0.8342 5.2618 4.0767 6.2343 4.3455 3.4827
H 80 1.7038 6.1102 4.5653 6.7936 4.9885 4.1215
H 81 1.9846 5.9659 5.2793 6.1762 4.4849 3.6359
H 82 4.9387 1.5200 5.2560 5.3316 4.1428 4.2430
H 83 4.8432 2.2901 4.5903 6.0990 4.7477 4.7135
H 84 3.9666 2.1114 4.0304 5.7561 4.2064 4.0485
H 85 7.9460 3.8530 9.7342 3.4185 4.4108 5.2303
H 86 7.9528 3.6036 9.4230 4.0395 4.7078 5.4676
H 87 7.0780 2.7441 8.5951 3.5359 3.9299 4.6544
H 88 0.8743 5.2590 3.1408 6.7875 4.8296 4.0006
H 89 2.3715 2.8390 3.1408 5.6891 3.8164 3.3400
H 90 2.3716 6.0423 1.8397 8.1742 6.1890 5.4138
H 91 3.2379 4.1124 1.8397 7.2878 5.4354 4.9456
H 92 4.5475 7.0478 1.1766 9.9049 7.9472 7.2830
H 93 4.3433 7.3945 1.6200 9.9835 8.0023 7.2783
H 94 3.4769 6.6210 1.1766 9.1152 7.1323 6.4030
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.2585 0.0000
C 15 1.5634 2.7591 0.0000
C 16 1.9495 2.5667 1.5633 0.0000
C 17 1.9495 2.9211 0.8675 0.8676 0.0000
C 18 0.8676 2.1260 0.8677 1.9495 1.5633 0.0000
C 19 0.8675 1.2213 2.2771 2.8103 2.7902 1.4336
C 20 1.5026 0.5952 2.8103 2.2771 2.7902 2.3319
C 21 2.9641 3.0317 2.9641 1.4038 2.2369 3.2356
C 22 2.3505 2.2026 2.7784 1.4037 2.2519 2.8146
C 23 2.7784 3.2038 2.3506 0.8676 1.5280 2.8146
C 24 2.6410 3.5480 1.4659 1.1423 0.6991 2.2440
C 25 1.9666 1.4058 3.4715 3.7791 3.9128 2.6379
C 26 3.3568 3.8236 2.7340 1.4105 1.8693 3.3068
C 27 1.5027 0.9114 3.0468 3.2618 3.4308 2.2471
C 28 1.7351 0.5118 3.2618 3.0468 3.4308 2.5963
C 29 1.6187 2.2096 2.5213 3.4923 3.2435 1.6855
C 30 2.9503 1.7751 4.5029 4.2774 4.6941 3.7872
C 31 3.3943 4.0489 2.4903 1.4936 1.6385 3.1835
C 32 2.6223 3.8709 1.1934 2.5865 1.7320 1.7746
C 33 2.4972 3.6806 1.8784 3.4279 2.7244 1.7320
C 34 3.7280 2.6672 5.2903 5.2206 5.5731 4.5110
C 35 4.1621 4.9520 2.9797 2.3894 2.2437 3.7879
C 36 3.2347 2.1306 4.4483 3.5192 4.2405 4.0548
C 37 4.9878 5.2268 4.4643 3.0893 3.5978 5.0241
C 38 3.5866 4.8430 2.1928 3.5132 2.6457 2.7235
C 39 3.3501 3.7462 4.0689 5.2043 4.8699 3.3159
C 40 5.0872 5.7804 3.9721 3.2237 3.2086 4.7660
C 41 4.1913 5.1731 2.7667 2.7393 2.2634 3.6323
C 42 5.8891 6.6740 4.6319 4.1074 3.9553 5.4706
C 43 5.1351 6.1555 3.6512 3.7393 3.2362 4.5173
C 44 5.9098 6.8396 4.4979 4.3203 3.9665 5.3640
C 45 7.6344 8.5323 6.2296 5.9856 5.6872 7.0959
H 46 1.7456 1.3304 2.6493 1.7107 2.3934 2.4136
H 47 0.8501 1.8629 1.6645 2.6033 2.3451 0.8027
H 48 1.9787 0.8500 3.3228 2.7226 3.2844 2.8254
H 49 2.2901 3.5337 0.8500 2.2901 1.4543 1.4544
H 50 2.6493 3.4008 1.7456 0.8500 0.8811 2.4136
H 51 0.8310 1.8104 1.7149 2.6204 2.3822 0.8500
H 52 1.7264 1.3801 2.5830 1.6220 2.3111 2.3710
H 53 2.8953 2.5378 3.3981 1.9863 2.8478 3.4159
H 54 2.1527 1.7099 2.9326 1.7960 2.5685 2.7797
H 55 3.6110 3.9222 3.1590 1.7175 2.3071 3.6625
H 56 2.7094 3.7670 1.2670 1.6225 0.8711 2.1295
H 57 3.2562 4.1622 1.9901 1.6915 1.3077 2.8140
H 58 2.5786 1.8644 4.0914 4.3459 4.5192 3.2571
H 59 2.1917 1.9357 3.5664 4.1086 4.1211 2.7015
H 60 4.0583 4.6336 3.1802 2.1251 2.3318 3.8761
H 61 2.1159 1.2893 3.6658 3.8024 4.0270 2.8659
H 62 1.8110 1.5215 3.2474 3.7045 3.7555 2.3934
H 63 2.2457 0.9910 3.7045 3.2474 3.7555 3.1130
H 64 2.2457 1.1112 3.8024 3.6658 4.0270 3.0797
H 65 2.0873 2.8162 2.6537 3.8344 3.4578 1.9129
H 66 1.3336 2.2584 1.9311 3.0384 2.6952 1.1346
H 67 2.7434 1.4912 4.2455 3.8353 4.3333 3.6079
H 68 3.4749 2.2468 5.0049 4.6318 5.1243 4.3286
H 69 3.9970 3.6425 4.3142 2.7827 3.6375 4.4536
H 70 2.7594 3.8435 2.4239 3.9394 3.2860 2.1115
H 71 3.0909 4.2916 2.2730 3.8351 3.0623 2.2901
H 72 2.3722 3.6182 1.3964 2.9583 2.1945 1.5201
H 73 4.1056 2.9514 5.6652 5.4391 5.8707 4.9252
H 74 4.2569 3.2520 5.8114 5.8149 6.1367 5.0076
H 75 3.4217 2.5073 4.9647 5.0689 5.3314 4.1483
H 76 3.5852 2.5948 4.6482 3.5390 4.3276 4.3580
H 77 3.7843 2.6171 5.0495 4.1383 4.8592 4.6220
H 78 2.9736 1.7650 4.3287 3.6075 4.2432 3.8288
H 79 4.8749 5.2622 4.1693 2.9305 3.3055 4.8060
H 80 5.5913 5.8468 5.0010 3.6765 4.1337 5.5964
H 81 5.1731 5.2648 4.8215 3.3570 3.9664 5.3063
H 82 3.4988 4.7521 2.2936 3.7588 2.9083 2.6352
H 83 4.1928 5.4508 2.8126 4.1050 3.2379 3.3270
H 84 3.7754 5.0096 2.2637 3.3651 2.5120 2.9427
H 85 3.6895 3.8963 4.5646 5.6004 5.3350 3.7718
H 86 3.9045 4.3589 4.4885 5.7109 5.3175 3.7877
H 87 3.0987 3.6953 3.6118 4.8553 4.4427 2.9212
H 88 5.2299 5.8008 4.2615 3.3021 3.4444 5.0054
H 89 3.7264 4.7825 2.2364 2.4948 1.8670 3.1033
H 90 6.4506 7.1888 5.2304 4.6259 4.5311 6.0613
H 91 5.3051 6.3954 3.7679 4.0889 3.4860 4.6168
H 92 8.0033 8.9508 6.5524 6.4281 6.0682 7.4198
H 93 8.1519 9.0098 6.7786 6.4494 6.2024 7.6423
H 94 7.2994 8.1395 5.9540 5.5769 5.3510 6.8132
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7351 0.0000
C 21 3.7292 2.5185 0.0000
C 22 3.0252 1.6646 0.8675 0.0000
C 23 3.6238 2.7991 0.8675 1.4037 0.0000
C 24 3.4875 3.3505 2.2279 2.4988 1.3824 0.0000
C 25 1.2052 1.9819 4.4225 3.6058 4.5110 4.5985
C 26 4.2123 3.4140 1.2235 1.9467 0.6199 1.4845
C 27 0.8676 1.5027 3.9046 3.0965 3.9870 4.1089
C 28 1.5027 0.8676 3.3859 2.5294 3.6397 4.0515
C 29 1.0000 2.7351 4.5827 3.9452 4.3497 3.9291
C 30 2.4999 2.0130 4.4278 3.5614 4.8035 5.3085
C 31 4.2618 3.7089 1.7864 2.4034 1.0000 1.0735
C 32 3.1634 3.9815 3.9689 3.9136 3.2282 1.9690
C 33 2.6210 3.9995 4.8142 4.5071 4.2289 3.2015
C 34 3.1175 2.9842 5.4266 4.5598 5.7829 6.2132
C 35 5.0195 4.6559 2.7622 3.4032 2.0001 1.5473
C 36 3.3490 1.7321 3.0215 2.2802 3.6838 4.6615
C 37 5.8156 4.7216 2.2031 3.0645 2.2244 3.1397
C 38 4.0496 4.9761 4.8586 4.8758 4.0671 2.7167
C 39 2.6457 4.3227 6.3140 5.6590 6.0674 5.5281
C 40 5.9520 5.4267 3.2417 4.0087 2.6458 2.5223
C 41 4.9994 4.9826 3.4913 3.9875 2.6458 1.6331
C 42 6.7422 6.3538 4.2364 4.9875 3.6056 3.2563
C 43 5.9183 5.9789 4.4303 4.9705 3.6056 2.6284
C 44 6.7273 6.5969 4.7441 5.4031 4.0000 3.2980
C 45 8.4569 8.2590 6.2309 6.9632 5.5678 5.0086
H 46 2.2707 0.7839 1.7359 0.8811 2.0838 2.8452
H 47 0.8027 2.2564 3.7572 3.1901 3.4664 3.0354
H 48 2.0713 0.5126 2.7649 1.8978 3.1622 3.8226
H 49 2.8645 3.6365 3.6848 3.5922 2.9739 1.7852
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H 59 4.0553 4.8401 1.8771 3.2895 4.4720 3.6428
H 60 3.5032 1.4625 4.6538 3.4460 3.0451 3.4032
H 61 4.3152 4.6123 2.1956 2.6499 3.7429 2.9352
H 62 3.7932 4.4508 1.6086 2.8670 4.0539 3.2243
H 63 4.5020 4.0971 2.7733 1.7218 2.5592 1.8458
H 64 4.5286 4.5059 2.5413 2.3099 3.2920 2.5244
H 65 2.7809 4.3224 1.2648 3.7792 4.9743 4.2028
H 66 2.2171 3.5479 0.5048 3.0551 4.2282 3.4814
H 67 5.0248 4.6850 3.1783 2.2976 3.0450 2.3860
H 68 5.7648 5.4813 3.8212 3.0810 3.7371 3.1371
H 69 5.0725 3.1386 4.8268 2.3414 1.1232 1.9466
H 70 2.0831 4.1512 2.0345 4.4463 5.5267 4.8654
H 71 1.6570 3.8647 2.5199 4.6500 5.6181 5.0482
H 72 0.8534 3.0169 1.9634 3.8301 4.7585 4.2172
H 73 6.3787 6.2885 4.3136 3.9303 4.6286 4.0131
H 74 6.4514 6.6526 4.2957 4.4182 5.2567 4.5693
H 75 5.5862 5.8930 3.4226 3.7737 4.7306 3.9826
H 76 5.4981 4.2682 4.3250 2.0660 1.7889 1.7591
H 77 5.8921 4.9234 4.4261 2.5483 2.5839 2.3508
H 78 5.1566 4.4360 3.5744 1.9865 2.4209 1.9228
H 79 4.5437 2.4245 5.5401 3.9554 3.2411 3.8048
H 80 5.4088 3.2573 6.2966 4.4910 3.5956 4.2734
H 81 5.3491 3.1369 5.9318 3.8867 2.8742 3.6166
H 82 1.4737 3.5839 3.1008 4.8574 5.6803 5.2211
H 83 1.9653 3.7519 3.8900 5.3888 6.0831 5.7193
H 84 1.4889 2.9287 3.6403 4.7631 5.3512 5.0607
H 85 4.7019 6.1773 2.9878 5.1628 6.3777 5.5537
H 86 4.4651 6.1894 3.1136 5.5178 6.7337 5.9291
H 87 3.6059 5.3162 2.2855 4.7625 5.9690 5.1819
H 88 4.4622 2.6043 5.8027 4.5778 4.0293 4.4939
H 89 1.9772 1.7658 3.9460 4.1028 4.3487 4.2890
H 90 5.1861 3.8193 6.9019 6.0578 5.6183 6.0222
H 91 3.3005 3.3048 5.4346 5.7072 5.8516 5.8708
H 92 6.2108 5.5781 8.2629 7.9998 7.7688 8.0451
H 93 6.5390 5.6090 8.4921 7.9604 7.5981 7.9591
H 94 5.7606 4.7389 7.6631 7.0837 6.7309 7.0832
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 2.5931 0.0000
H 57 2.0369 0.8170 0.0000
H 58 5.7840 5.2857 5.8196 0.0000
H 59 5.6856 4.8126 5.4271 0.8579 0.0000
H 60 1.0790 2.2275 1.4577 6.4550 6.2323 0.0000
H 61 5.2113 4.8206 5.3167 0.5790 1.0113 5.9005
H 62 5.2665 4.4753 5.0631 0.9130 0.4244 5.8295
H 63 4.3122 4.6221 4.9199 1.9041 2.3646 5.1677
H 64 4.9219 4.8649 5.2734 1.1096 1.6611 5.6992
H 65 5.5516 3.8784 4.6406 2.6865 1.8398 5.7842
H 66 4.7552 3.1876 3.9184 2.6522 1.9077 5.0103
H 67 4.8661 5.1974 5.5069 1.7670 2.4101 5.7423
H 68 5.6191 5.9858 6.3038 1.9110 2.7114 6.5191
H 69 2.0075 4.2430 3.8981 5.3724 5.5780 3.0696
H 70 5.5823 3.3703 4.1870 4.1060 3.2756 5.5376
H 71 5.3562 2.9235 3.7258 4.8282 4.0288 5.1488
H 72 4.4967 2.1479 2.9641 4.4340 3.7076 4.3484
H 73 6.4956 6.7183 7.0894 2.0096 2.8674 7.3760
H 74 7.0277 6.9507 7.4052 1.8008 2.5960 7.8410
H 75 6.3838 6.1277 6.6160 0.9241 1.7355 7.1385
H 76 3.7826 5.1548 5.1455 3.8056 4.2918 4.8323
H 77 4.5922 5.7160 5.8011 3.3895 4.0116 5.6195
H 78 4.3652 5.1131 5.2981 2.5973 3.1625 5.3223
H 79 1.3430 3.2761 2.5071 7.1217 6.9955 1.0509
H 80 1.9810 4.1486 3.3839 7.7103 7.6553 1.9270
H 81 1.6628 4.1654 3.4871 7.1131 7.1364 2.0934
H 82 5.0863 2.5132 3.2470 5.5433 4.7860 4.7043
H 83 5.2051 2.6292 3.2214 6.3681 5.6310 4.6497
H 84 4.3536 1.8104 2.3515 6.1472 5.4814 3.7734
H 85 7.2944 5.8039 6.5547 2.7008 2.0503 7.6369
H 86 7.4275 5.6649 6.4538 3.4344 2.6839 7.6487
H 87 6.5728 4.7917 5.5781 3.1060 2.2698 6.7744
H 88 2.0291 3.1688 2.3518 7.6296 7.4079 1.1773
H 89 2.9460 1.0207 0.9338 6.2992 5.8024 2.2064
H 90 3.6100 3.9885 3.2474 8.9608 8.6402 2.6193
H 91 4.1945 2.6284 2.4261 7.8590 7.3104 3.2161
H 92 5.7941 5.3070 4.7895 10.5815 10.1164 4.7271
H 93 5.5926 5.5128 4.8965 10.7145 10.3105 4.5672
H 94 4.7285 4.6870 4.0435 9.8553 9.4670 3.6948
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 0.7971 0.0000
H 63 1.4004 2.0328 0.0000
H 64 0.6523 1.4005 0.7970 0.0000
H 65 2.6436 1.8539 3.6604 3.1914 0.0000
H 66 2.4386 1.7408 3.1914 2.8710 0.7970 0.0000
H 67 1.3990 2.1578 0.5879 0.7576 3.9276 3.5524
H 68 1.7718 2.5678 1.3847 1.2802 4.4140 4.1454
H 69 4.8082 5.1631 3.5390 4.3108 6.0824 5.3253
H 70 3.9880 3.2305 4.7933 4.4641 1.4523 1.6057
H 71 4.6411 3.9266 5.2749 5.0518 2.2640 2.2026
H 72 4.1577 3.5215 4.6092 4.4860 2.1674 1.7999
H 73 2.1262 2.8549 2.2105 1.8637 4.6879 4.5621
H 74 2.1459 2.7137 2.7234 2.1498 4.4278 4.4524
H 75 1.3071 1.8370 2.1756 1.4645 3.5745 3.5761
H 76 3.3297 3.9421 1.9316 2.7014 5.4095 4.8082
H 77 3.0040 3.7201 1.7184 2.3518 5.3760 4.8730
H 78 2.1648 2.8550 0.8416 1.5159 4.5002 4.0106
H 79 6.5507 6.5801 5.6446 6.2643 6.7184 5.9311
H 80 7.1329 7.2342 6.1146 6.7884 7.5022 6.7089
H 81 6.5342 6.7121 5.4293 6.1399 7.1746 6.3778
H 82 5.2902 4.6308 5.7424 5.6291 3.1069 2.8920
H 83 6.0855 5.4554 6.4332 6.3846 3.9804 3.7266
H 84 5.7978 5.2474 5.9662 6.0168 4.0095 3.5905
H 85 3.0439 2.4085 4.4149 3.6958 1.9300 2.6420
H 86 3.6948 2.9727 5.0048 4.3421 1.8777 2.6726
H 87 3.2397 2.4581 4.4422 3.8586 1.0254 1.8216
H 88 7.0728 7.0062 6.2969 6.8554 6.9002 6.1390
H 89 5.8398 5.4767 5.6200 5.8833 4.7365 4.1020
H 90 8.4256 8.2603 7.7772 8.2768 7.8667 7.1614
H 91 7.4208 7.0098 7.2399 7.4913 6.0585 5.5157
H 92 10.0952 9.7823 9.6744 10.0618 8.9895 8.4016
H 93 10.2036 9.9552 9.6666 10.1142 9.3137 8.6782
H 94 9.3401 9.1064 8.7905 9.2425 8.5217 7.8669
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 0.7970 0.0000
H 69 3.9545 4.5603 0.0000
H 70 5.1566 5.7299 6.5609 0.0000
H 71 5.6978 6.3314 6.5783 0.8768 0.0000
H 72 5.0763 5.7604 5.7053 1.2400 0.8768 0.0000
H 73 1.6343 0.8924 5.4459 6.0854 6.7640 6.2770
H 74 2.2128 1.6309 6.1511 5.8708 6.6182 6.2337
H 75 1.7881 1.5201 5.7080 5.0098 5.7467 5.3572
H 76 2.0950 2.5032 2.2122 6.3381 6.6470 5.8583
H 77 1.6240 1.7927 3.0889 6.4602 6.8735 6.1421
H 78 0.8563 1.3496 3.2108 5.6052 6.0487 5.3447
H 79 6.1907 6.9316 2.8840 6.5583 6.1940 5.3840
H 80 6.6300 7.3328 2.9682 7.4059 7.0621 6.2445
H 81 5.9178 6.5908 2.1283 7.2451 7.0014 6.1491
H 82 6.2171 6.9037 6.5411 1.7935 0.9255 1.1433
H 83 6.9349 7.6481 6.8447 2.6623 1.7870 1.9344
H 84 6.5002 7.2479 6.0524 2.8936 2.0929 1.8424
H 85 4.4282 4.5980 7.4996 3.0178 3.8935 4.0284
H 86 5.0938 5.3454 7.8547 2.5498 3.3924 3.7018
H 87 4.6156 4.9801 7.0834 1.7871 2.6595 2.8675
H 88 6.8634 7.6289 3.7961 6.5382 6.0594 5.3154
H 89 6.1995 6.9911 4.8319 4.0011 3.3787 2.7675
H 90 8.3554 9.1357 5.4147 7.2389 6.6071 6.0018
H 91 7.8191 8.6102 6.1851 5.0658 4.2840 3.9276
H 92 10.2622 11.0579 7.7083 8.0317 7.2429 6.8841
H 93 10.2510 11.0402 7.4138 8.4593 7.7108 7.2699
H 94 9.3746 10.1635 6.5776 7.7280 7.0112 6.5189
H 73 H 74 H 75 H 76 H 77 H 78
------------------------------------------------------------------
H 73 0.0000
H 74 0.8768 0.0000
H 75 1.2400 0.8768 0.0000
H 76 3.3491 4.1340 3.8671 0.0000
H 77 2.5718 3.4019 3.2671 0.8768 0.0000
H 78 2.2375 2.9545 2.6297 1.2400 0.8768 0.0000
H 79 7.8142 8.3643 7.7266 4.9445 5.7922 5.6498
H 80 8.2242 8.8343 8.2515 5.1565 6.0287 6.0089
H 81 7.4831 8.1303 7.5928 4.3356 5.2116 5.2514
H 82 7.4131 7.3440 6.4674 6.9128 7.2438 6.4630
H 83 8.1983 8.1681 7.2915 7.4546 7.8568 7.1127
H 84 7.8675 7.9276 7.0584 6.8156 7.2834 6.5866
H 85 4.4952 3.9049 3.2558 6.3407 6.0457 5.2074
H 86 5.3129 4.7597 4.0740 6.8991 6.6867 5.8265
H 87 5.0897 4.6629 3.8822 6.2798 6.1548 5.2808
H 88 8.4972 8.9900 8.3020 5.7825 6.6095 6.3918
H 89 7.7338 7.9713 7.1467 6.0165 6.6330 6.0745
H 90 9.9875 10.4257 9.6941 7.3868 8.2022 7.9393
H 91 9.3465 9.5611 8.7251 7.5713 8.2211 7.6860
H 92 11.8652 12.1944 11.3989 9.5575 10.3298 9.9613
H 93 11.8742 12.2616 11.4954 9.3747 10.1803 9.8817
H 94 10.9984 11.3907 10.6290 8.5109 9.3115 9.0060
H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
H 79 0.0000
H 80 0.8768 0.0000
H 81 1.2400 0.8768 0.0000
H 82 5.7541 6.6308 6.6784 0.0000
H 83 5.6765 6.5459 6.7084 0.8768 0.0000
H 84 4.7998 5.6696 5.8365 1.2399 0.8768 0.0000
H 85 8.5264 9.2711 8.8600 4.8102 5.6801 5.8465
H 86 8.5935 9.3798 9.0438 4.3171 5.1621 5.4428
H 87 7.7246 8.5171 8.1992 3.5804 4.4464 4.6511
H 88 0.9472 1.5049 2.1408 5.4969 5.2808 4.4191
H 89 3.2055 4.0677 4.2969 2.7162 2.4871 1.6167
H 90 2.5427 2.8399 3.6352 5.8747 5.4240 4.6602
H 91 3.9803 4.7272 5.2052 3.4168 2.7782 2.1915
H 92 4.8844 5.2207 6.0147 6.3587 5.6466 5.1506
H 93 4.5364 4.7397 5.5776 6.8598 6.2091 5.6267
H 94 3.7147 3.9950 4.8055 6.1916 5.6007 4.9517
H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 0.8768 0.0000
H 87 1.2400 0.8768 0.0000
H 88 8.7761 8.7496 7.8730 0.0000
H 89 6.6650 6.4410 5.5830 2.8059 0.0000
H 90 9.7902 9.6399 8.7709 1.6201 3.2400 0.0000
H 91 7.9529 7.6064 6.7907 3.2400 1.6200 2.8059
H 92 10.8994 10.5714 9.7508 3.9391 4.3170 2.3825
H 93 11.2397 10.9717 10.1301 3.6200 4.5801 2.0000
H 94 10.4510 10.2154 9.3640 2.7824 3.7869 1.1752
H 91 H 92 H 93 H 94
--------------------------------------------
H 91 0.0000
H 92 2.9660 0.0000
H 93 3.4458 0.8768 0.0000
H 94 2.8250 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4574311673
O 2 -0.3789906341
O 3 -0.3791449366
O 4 -0.3852785580
O 5 -0.3767781474
O 6 -0.3823712761
O 7 -0.2916490432
O 8 -0.2511462940
O 9 -0.4951106683
N 10 -0.2979312543
C 11 0.0220305225
C 12 -0.0213098518
C 13 0.0043239396
C 14 0.0278650453
C 15 0.0420161645
C 16 0.0156056122
C 17 0.1263408562
C 18 0.0703017565
C 19 0.0127300065
C 20 0.0660110601
C 21 0.1026000053
C 22 -0.0169804074
C 23 0.0599911359
C 24 0.0169305369
C 25 0.0072942791
C 26 0.0912640192
C 27 -0.0413873695
C 28 -0.0253935118
C 29 0.0544467691
C 30 -0.0036147181
C 31 0.1694299156
C 32 0.3044870420
C 33 0.0368264491
C 34 -0.0523488503
C 35 0.0180096043
C 36 0.0368238768
C 37 0.0369268763
C 38 0.0332507773
C 39 0.0364646971
C 40 -0.0478019241
C 41 -0.0478019241
C 42 -0.0192933363
C 43 -0.0192933363
C 44 0.1201339532
C 45 0.0787861628
H 46 0.0312558430
H 47 0.0339125886
H 48 0.0473762193
H 49 0.0380287601
H 50 0.0350108933
H 51 0.0603385258
H 52 0.0601880573
H 53 0.0296851121
H 54 0.0296851121
H 55 0.0414007936
H 56 0.0329930401
H 57 0.0329930401
H 58 0.0432851173
H 59 0.0432851173
H 60 0.0625916249
H 61 0.0272616598
H 62 0.0272616598
H 63 0.0290476243
H 64 0.0290476243
H 65 0.0565573374
H 66 0.0565573374
H 67 0.0423890443
H 68 0.0423890443
H 69 0.2102984731
H 70 0.0523616049
H 71 0.0523616049
H 72 0.0523616049
H 73 0.0242003525
H 74 0.0242003525
H 75 0.0242003525
H 76 0.0523615955
H 77 0.0523615955
H 78 0.0523615955
H 79 0.0523629256
H 80 0.0523629256
H 81 0.0523629256
H 82 0.0341586890
H 83 0.0341586890
H 84 0.0341586890
H 85 0.0523490813
H 86 0.0523490813
H 87 0.0523490813
H 88 0.0625628071
H 89 0.0625628071
H 90 0.0654193418
H 91 0.0654193418
H 92 0.0659931506
H 93 0.0659931506
H 94 0.0659931506
BOND ANGLES
32 1 17 C2 O3 C3 120.001
1 17 24 O3 C3 C3 69.217
17 1 32 C3 O3 C2 120.001
1 32 38 O3 C2 C3 120.005
33 2 18 C3 O3 C3 120.004
2 18 51 O3 C3 HC 57.860
18 2 33 C3 O3 C3 120.004
2 33 70 O3 C3 HC 90.011
2 33 71 O3 C3 HC 179.974
2 33 72 O3 C3 HC 90.003
36 3 20 C3 O3 C3 119.998
3 20 28 O3 C3 C3 119.999
3 20 52 O3 C3 HC 59.999
20 3 36 C3 O3 C3 119.998
3 36 76 O3 C3 HC 90.001
3 36 77 O3 C3 HC 179.974
3 36 78 O3 C3 HC 90.004
69 4 21 HO O3 C3 120.001
4 21 22 O3 C3 C3 111.748
4 21 23 O3 C3 C3 140.254
4 21 26 O3 C3 C3 111.739
21 4 69 C3 O3 HO 120.001
37 5 26 C3 O3 C3 119.996
5 26 60 O3 C3 HC 92.416
26 5 37 C3 O3 C3 119.996
5 37 79 O3 C3 HC 90.004
5 37 80 O3 C3 HC 179.974
5 37 81 O3 C3 HC 90.001
39 6 29 C3 O3 C3 120.001
6 29 65 O3 C3 HC 79.995
6 29 66 O3 C3 HC 159.993
29 6 39 C3 O3 C3 120.001
6 39 85 O3 C3 HC 90.000
6 39 86 O3 C3 HC 179.974
6 39 87 O3 C3 HC 90.000
45 9 44 C3 O3 Car 119.998
44 9 45 Car O3 C3 119.998
9 45 92 O3 C3 HC 89.998
9 45 93 O3 C3 HC 179.974
9 45 94 O3 C3 HC 90.002
25 10 14 C3 N3 C3 107.023
10 14 15 N3 C3 C3 139.268
10 14 48 N3 C3 HC 95.492
30 10 14 C3 N3 C3 126.488
10 14 15 N3 C3 C3 139.268
10 14 48 N3 C3 HC 95.492
14 10 25 C3 N3 C3 107.023
10 25 58 N3 C3 HC 87.551
10 25 59 N3 C3 HC 175.096
30 10 25 C3 N3 C3 126.489
10 25 58 N3 C3 HC 87.551
10 25 59 N3 C3 HC 175.096
14 10 30 C3 N3 C3 126.488
10 30 34 N3 C3 C3 120.001
10 30 67 N3 C3 HC 80.006
10 30 68 N3 C3 HC 160.003
25 10 30 C3 N3 C3 126.489
10 30 34 N3 C3 C3 120.001
10 30 67 N3 C3 HC 80.006
10 30 68 N3 C3 HC 160.003
13 11 12 C3 C3 C3 128.575
11 12 16 C3 C3 C3 128.566
11 12 22 C3 C3 C3 123.436
11 12 46 C3 C3 HC 61.714
14 11 12 C3 C3 C3 147.464
11 12 16 C3 C3 C3 128.566
11 12 22 C3 C3 C3 123.436
11 12 46 C3 C3 HC 61.714
20 11 12 C3 C3 C3 111.423
11 12 16 C3 C3 C3 128.566
11 12 22 C3 C3 C3 123.436
11 12 46 C3 C3 HC 61.714
12 11 13 C3 C3 C3 128.575
11 13 18 C3 C3 C3 128.575
11 13 19 C3 C3 C3 120.002
11 13 47 C3 C3 HC 175.716
14 11 13 C3 C3 C3 83.961
11 13 18 C3 C3 C3 128.575
11 13 19 C3 C3 C3 120.002
11 13 47 C3 C3 HC 175.716
20 11 13 C3 C3 C3 120.002
11 13 18 C3 C3 C3 128.575
11 13 19 C3 C3 C3 120.002
11 13 47 C3 C3 HC 175.716
12 11 14 C3 C3 C3 147.464
11 14 15 C3 C3 C3 29.748
11 14 48 C3 C3 HC 95.492
13 11 14 C3 C3 C3 83.961
11 14 15 C3 C3 C3 29.748
11 14 48 C3 C3 HC 95.492
20 11 14 C3 C3 C3 36.041
11 14 15 C3 C3 C3 29.748
11 14 48 C3 C3 HC 95.492
12 11 20 C3 C3 C3 111.423
11 20 28 C3 C3 C3 119.999
11 20 52 C3 C3 HC 60.003
13 11 20 C3 C3 C3 120.002
11 20 28 C3 C3 C3 119.999
11 20 52 C3 C3 HC 60.003
14 11 20 C3 C3 C3 36.041
11 20 28 C3 C3 C3 119.999
11 20 52 C3 C3 HC 60.003
22 12 16 C3 C3 C3 107.998
12 16 17 C3 C3 C3 128.570
12 16 23 C3 C3 C3 107.993
12 16 50 C3 C3 HC 169.710
46 12 16 HC C3 C3 169.721
12 16 17 C3 C3 C3 128.570
12 16 23 C3 C3 C3 107.993
12 16 50 C3 C3 HC 169.710
16 12 22 C3 C3 C3 107.998
12 22 53 C3 C3 HC 167.993
12 22 54 C3 C3 HC 83.999
46 12 22 HC C3 C3 61.723
12 22 53 C3 C3 HC 167.993
12 22 54 C3 C3 HC 83.999
16 12 46 C3 C3 HC 169.721
22 12 46 C3 C3 HC 61.723
19 13 18 C3 C3 C3 111.423
13 18 51 C3 C3 HC 57.859
47 13 18 HC C3 C3 55.709
13 18 51 C3 C3 HC 57.859
18 13 19 C3 C3 C3 111.423
13 19 25 C3 C3 C3 142.647
13 19 27 C3 C3 C3 119.999
13 19 29 C3 C3 C3 120.002
47 13 19 HC C3 C3 55.714
13 19 25 C3 C3 C3 142.647
13 19 27 C3 C3 C3 119.999
13 19 29 C3 C3 C3 120.002
18 13 47 C3 C3 HC 55.709
19 13 47 C3 C3 HC 55.714
48 14 15 HC C3 C3 125.240
14 15 17 C3 C3 C3 92.005
14 15 18 C3 C3 C3 36.568
14 15 49 C3 C3 HC 152.275
15 14 48 C3 C3 HC 125.240
18 15 17 C3 C3 C3 128.573
15 17 24 C3 C3 C3 138.432
49 15 17 HC C3 C3 115.720
15 17 24 C3 C3 C3 138.432
17 15 18 C3 C3 C3 128.573
15 18 51 C3 C3 HC 173.576
49 15 18 HC C3 C3 115.707
15 18 51 C3 C3 HC 173.576
17 15 49 C3 C3 HC 115.720
18 15 49 C3 C3 HC 115.707
23 16 17 C3 C3 C3 123.437
16 17 24 C3 C3 C3 92.994
50 16 17 HC C3 C3 61.719
16 17 24 C3 C3 C3 92.994
17 16 23 C3 C3 C3 123.437
16 23 31 C3 C3 C2 105.995
16 23 55 C3 C3 HC 178.988
50 16 23 HC C3 C3 61.718
16 23 31 C3 C3 C2 105.995
16 23 55 C3 C3 HC 178.988
17 16 50 C3 C3 HC 61.719
23 16 50 C3 C3 HC 61.718
27 19 25 C3 C3 C3 22.648
19 25 58 C3 C3 HC 175.099
19 25 59 C3 C3 HC 87.553
29 19 25 C3 C3 C3 97.351
19 25 58 C3 C3 HC 175.099
19 25 59 C3 C3 HC 87.553
25 19 27 C3 C3 C3 22.648
19 27 28 C3 C3 C3 119.999
19 27 61 C3 C3 HC 159.997
19 27 62 C3 C3 HC 79.994
29 19 27 C3 C3 C3 119.999
19 27 28 C3 C3 C3 119.999
19 27 61 C3 C3 HC 159.997
19 27 62 C3 C3 HC 79.994
25 19 29 C3 C3 C3 97.351
19 29 65 C3 C3 HC 160.004
19 29 66 C3 C3 HC 80.006
27 19 29 C3 C3 C3 119.999
19 29 65 C3 C3 HC 160.004
19 29 66 C3 C3 HC 80.006
52 20 28 HC C3 C3 179.974
20 28 63 C3 C3 HC 79.997
20 28 64 C3 C3 HC 159.997
28 20 52 C3 C3 HC 179.974
23 21 22 C3 C3 C3 107.999
21 22 53 C3 C3 HC 84.001
21 22 54 C3 C3 HC 167.994
26 21 22 C3 C3 C3 136.513
21 22 53 C3 C3 HC 84.001
21 22 54 C3 C3 HC 167.994
22 21 23 C3 C3 C3 107.999
21 23 31 C3 C3 C2 146.000
21 23 55 C3 C3 HC 73.007
26 21 23 C3 C3 C3 28.515
21 23 31 C3 C3 C2 146.000
21 23 55 C3 C3 HC 73.007
22 21 26 C3 C3 C3 136.513
21 26 60 C3 C3 HC 157.245
23 21 26 C3 C3 C3 28.515
21 26 60 C3 C3 HC 157.245
54 22 53 HC C3 HC 83.993
53 22 54 HC C3 HC 83.993
55 23 31 HC C3 C2 72.993
23 31 35 C3 C2 Car 179.974
31 23 55 C2 C3 HC 72.993
56 24 26 HC C3 C3 164.863
24 26 60 C3 C3 HC 92.414
57 24 26 HC C3 C3 82.437
24 26 60 C3 C3 HC 92.414
26 24 56 C3 C3 HC 164.863
57 24 56 HC C3 HC 82.426
26 24 57 C3 C3 HC 82.437
56 24 57 HC C3 HC 82.426
59 25 58 HC C3 HC 87.545
58 25 59 HC C3 HC 87.545
61 27 28 HC C3 C3 80.004
27 28 63 C3 C3 HC 160.004
27 28 64 C3 C3 HC 80.004
62 27 28 HC C3 C3 160.007
27 28 63 C3 C3 HC 160.004
27 28 64 C3 C3 HC 80.004
28 27 61 C3 C3 HC 80.004
62 27 61 HC C3 HC 80.003
28 27 62 C3 C3 HC 160.007
61 27 62 HC C3 HC 80.003
64 28 63 HC C3 HC 80.000
63 28 64 HC C3 HC 80.000
66 29 65 HC C3 HC 79.998
65 29 66 HC C3 HC 79.998
67 30 34 HC C3 C3 159.993
30 34 73 C3 C3 HC 90.000
30 34 74 C3 C3 HC 179.974
30 34 75 C3 C3 HC 90.004
68 30 34 HC C3 C3 79.996
30 34 73 C3 C3 HC 90.000
30 34 74 C3 C3 HC 179.974
30 34 75 C3 C3 HC 90.004
34 30 67 C3 C3 HC 159.993
68 30 67 HC C3 HC 79.997
34 30 68 C3 C3 HC 79.996
67 30 68 HC C3 HC 79.997
71 33 70 HC C3 HC 90.000
72 33 70 HC C3 HC 179.974
70 33 71 HC C3 HC 90.000
72 33 71 HC C3 HC 89.987
70 33 72 HC C3 HC 179.974
71 33 72 HC C3 HC 89.987
74 34 73 HC C3 HC 90.008
75 34 73 HC C3 HC 179.974
73 34 74 HC C3 HC 90.008
75 34 74 HC C3 HC 89.988
73 34 75 HC C3 HC 179.974
74 34 75 HC C3 HC 89.988
41 35 40 Car Car Car 120.001
35 40 42 Car Car Car 120.002
35 40 88 Car Car HC 119.996
40 35 41 Car Car Car 120.001
35 41 43 Car Car Car 119.997
35 41 89 Car Car HC 120.003
77 36 76 HC C3 HC 89.995
78 36 76 HC C3 HC 179.974
76 36 77 HC C3 HC 89.995
78 36 77 HC C3 HC 90.000
76 36 78 HC C3 HC 179.974
77 36 78 HC C3 HC 90.000
80 37 79 HC C3 HC 90.000
81 37 79 HC C3 HC 179.974
79 37 80 HC C3 HC 90.000
81 37 80 HC C3 HC 89.995
79 37 81 HC C3 HC 179.974
80 37 81 HC C3 HC 89.995
83 38 82 HC C3 HC 90.007
84 38 82 HC C3 HC 179.974
82 38 83 HC C3 HC 90.007
84 38 83 HC C3 HC 90.000
82 38 84 HC C3 HC 179.974
83 38 84 HC C3 HC 90.000
86 39 85 HC C3 HC 90.000
87 39 85 HC C3 HC 179.974
85 39 86 HC C3 HC 90.000
87 39 86 HC C3 HC 90.000
85 39 87 HC C3 HC 179.974
86 39 87 HC C3 HC 90.000
88 40 42 HC Car Car 120.002
40 42 44 Car Car Car 119.997
40 42 90 Car Car HC 120.000
42 40 88 Car Car HC 120.002
89 41 43 HC Car Car 120.000
41 43 44 Car Car Car 120.002
41 43 91 Car Car HC 119.993
43 41 89 Car Car HC 120.000
90 42 44 HC Car Car 120.003
44 42 90 Car Car HC 120.003
91 43 44 HC Car Car 120.005
44 43 91 Car Car HC 120.005
93 45 92 HC C3 HC 90.000
94 45 92 HC C3 HC 179.974
92 45 93 HC C3 HC 90.000
94 45 93 HC C3 HC 90.000
92 45 94 HC C3 HC 179.974
93 45 94 HC C3 HC 90.000
TORSION ANGLES
32 1 17 15 0.026
32 1 17 16 179.974
32 1 17 24 179.974
17 1 32 8 0.026
17 1 32 38 179.974
33 2 18 13 179.974
33 2 18 15 0.026
33 2 18 51 179.974
18 2 33 70 179.974
18 2 33 71 0.026
18 2 33 72 0.026
36 3 20 11 179.974
36 3 20 28 0.026
36 3 20 52 179.974
20 3 36 76 179.974
20 3 36 77 179.974
20 3 36 78 0.026
69 4 21 22 0.026
69 4 21 23 179.974
69 4 21 26 179.974
37 5 26 21 179.974
37 5 26 24 179.974
37 5 26 60 0.026
26 5 37 79 0.026
26 5 37 80 179.974
26 5 37 81 179.974
39 6 29 19 179.974
39 6 29 65 0.026
39 6 29 66 0.026
29 6 39 85 179.974
29 6 39 86 180.000
29 6 39 87 0.026
45 9 44 42 0.026
45 9 44 43 179.974
44 9 45 92 179.974
44 9 45 93 179.974
44 9 45 94 0.026
25 10 14 11 0.026
25 10 14 15 0.026
25 10 14 48 179.974
30 10 14 11 179.974
30 10 14 15 179.974
30 10 14 48 0.026
14 10 25 19 0.026
14 10 25 58 179.974
14 10 25 59 179.974
30 10 25 19 179.974
30 10 25 58 0.026
30 10 25 59 0.026
14 10 30 34 179.974
14 10 30 67 0.026
14 10 30 68 0.026
25 10 30 34 0.026
25 10 30 67 179.974
25 10 30 68 179.974
13 11 12 16 0.026
13 11 12 22 179.974
13 11 12 46 179.974
14 11 12 16 179.974
14 11 12 22 0.026
14 11 12 46 0.026
20 11 12 16 179.974
20 11 12 22 0.026
20 11 12 46 0.026
12 11 13 18 0.026
12 11 13 19 179.974
12 11 13 47 179.974
14 11 13 18 179.974
14 11 13 19 0.026
14 11 13 47 0.026
20 11 13 18 179.974
20 11 13 19 0.026
20 11 13 47 0.026
12 11 14 10 179.974
12 11 14 15 179.974
12 11 14 48 0.026
13 11 14 10 0.026
13 11 14 15 0.026
13 11 14 48 179.974
20 11 14 10 179.974
20 11 14 15 179.974
20 11 14 48 0.026
12 11 20 3 0.026
12 11 20 28 179.974
12 11 20 52 0.026
13 11 20 3 179.974
13 11 20 28 0.026
13 11 20 52 179.974
14 11 20 3 179.974
14 11 20 28 0.026
14 11 20 52 179.974
11 12 16 17 0.026
11 12 16 23 179.974
11 12 16 50 179.974
22 12 16 17 179.974
22 12 16 23 0.026
22 12 16 50 0.026
46 12 16 17 179.974
46 12 16 23 0.026
46 12 16 50 0.026
11 12 22 21 179.974
11 12 22 53 0.026
11 12 22 54 0.026
16 12 22 21 0.026
16 12 22 53 179.974
16 12 22 54 179.974
46 12 22 21 179.974
46 12 22 53 0.026
46 12 22 54 0.026
11 13 18 2 179.974
11 13 18 15 0.026
11 13 18 51 179.974
19 13 18 2 0.026
19 13 18 15 179.974
19 13 18 51 0.026
47 13 18 2 0.026
47 13 18 15 179.974
47 13 18 51 0.026
11 13 19 25 0.026
11 13 19 27 0.026
11 13 19 29 179.974
18 13 19 25 179.974
18 13 19 27 179.974
18 13 19 29 0.026
47 13 19 25 179.974
47 13 19 27 179.974
47 13 19 29 0.026
10 14 15 17 179.974
10 14 15 18 0.026
10 14 15 49 0.026
11 14 15 17 0.026
11 14 15 18 179.974
11 14 15 49 179.974
48 14 15 17 0.026
48 14 15 18 179.974
48 14 15 49 179.974
14 15 17 1 179.974
14 15 17 16 0.026
14 15 17 24 179.974
18 15 17 1 179.974
18 15 17 16 0.026
18 15 17 24 179.974
49 15 17 1 0.026
49 15 17 16 179.974
49 15 17 24 0.026
14 15 18 2 179.974
14 15 18 13 0.026
14 15 18 51 179.974
17 15 18 2 179.974
17 15 18 13 0.026
17 15 18 51 179.974
49 15 18 2 0.026
49 15 18 13 179.974
49 15 18 51 0.026
12 16 17 1 179.974
12 16 17 15 0.026
12 16 17 24 179.974
23 16 17 1 0.026
23 16 17 15 179.974
23 16 17 24 0.026
50 16 17 1 0.026
50 16 17 15 179.974
50 16 17 24 0.026
12 16 23 21 0.026
12 16 23 31 179.974
12 16 23 55 179.974
17 16 23 21 179.974
17 16 23 31 0.026
17 16 23 55 0.026
50 16 23 21 179.974
50 16 23 31 0.026
50 16 23 55 0.026
1 17 24 26 179.974
1 17 24 56 0.026
1 17 24 57 0.026
15 17 24 26 179.974
15 17 24 56 0.026
15 17 24 57 0.026
16 17 24 26 0.026
16 17 24 56 179.974
16 17 24 57 179.974
13 19 25 10 0.026
13 19 25 58 179.974
13 19 25 59 179.974
27 19 25 10 0.026
27 19 25 58 179.974
27 19 25 59 179.974
29 19 25 10 179.974
29 19 25 58 0.026
29 19 25 59 0.026
13 19 27 28 0.026
13 19 27 61 179.974
13 19 27 62 179.974
25 19 27 28 179.974
25 19 27 61 0.026
25 19 27 62 0.026
29 19 27 28 179.974
29 19 27 61 0.026
29 19 27 62 0.026
13 19 29 6 179.974
13 19 29 65 0.026
13 19 29 66 0.026
25 19 29 6 0.026
25 19 29 65 179.974
25 19 29 66 179.974
27 19 29 6 0.026
27 19 29 65 179.974
27 19 29 66 179.974
3 20 28 27 179.974
3 20 28 63 0.026
3 20 28 64 0.026
11 20 28 27 0.026
11 20 28 63 179.974
11 20 28 64 179.974
52 20 28 27 179.974
52 20 28 63 0.026
52 20 28 64 0.026
4 21 22 12 179.974
4 21 22 53 0.026
4 21 22 54 0.026
23 21 22 12 0.026
23 21 22 53 179.974
23 21 22 54 179.974
26 21 22 12 0.026
26 21 22 53 179.974
26 21 22 54 179.974
4 21 23 16 179.974
4 21 23 31 0.026
4 21 23 55 0.026
22 21 23 16 0.026
22 21 23 31 179.974
22 21 23 55 179.974
26 21 23 16 179.974
26 21 23 31 0.026
26 21 23 55 0.026
4 21 26 5 0.026
4 21 26 24 179.974
4 21 26 60 0.026
22 21 26 5 179.974
22 21 26 24 0.026
22 21 26 60 179.974
23 21 26 5 179.974
23 21 26 24 0.026
23 21 26 60 179.974
16 23 31 7 179.974
16 23 31 35 0.026
21 23 31 7 0.026
21 23 31 35 179.974
55 23 31 7 0.026
55 23 31 35 179.974
17 24 26 5 0.026
17 24 26 21 0.026
17 24 26 60 179.974
56 24 26 5 179.974
56 24 26 21 179.974
56 24 26 60 0.026
57 24 26 5 179.974
57 24 26 21 179.974
57 24 26 60 0.026
19 27 28 20 0.026
19 27 28 63 179.974
19 27 28 64 179.974
61 27 28 20 179.974
61 27 28 63 0.026
61 27 28 64 0.026
62 27 28 20 179.974
62 27 28 63 0.026
62 27 28 64 0.026
10 30 34 73 179.974
10 30 34 74 0.026
10 30 34 75 0.026
67 30 34 73 0.026
67 30 34 74 179.974
67 30 34 75 179.974
68 30 34 73 0.026
68 30 34 74 179.974
68 30 34 75 179.974
7 31 35 40 0.026
7 31 35 41 179.974
23 31 35 40 179.974
23 31 35 41 0.026
1 32 38 82 179.974
1 32 38 83 0.026
1 32 38 84 0.026
8 32 38 82 0.026
8 32 38 83 179.974
8 32 38 84 179.974
31 35 40 42 179.974
31 35 40 88 0.026
41 35 40 42 0.026
41 35 40 88 179.974
31 35 41 43 179.974
31 35 41 89 0.026
40 35 41 43 0.026
40 35 41 89 179.974
35 40 42 44 0.026
35 40 42 90 179.974
88 40 42 44 179.974
88 40 42 90 0.026
35 41 43 44 0.026
35 41 43 91 179.974
89 41 43 44 179.974
89 41 43 91 0.026
40 42 44 9 179.974
40 42 44 43 0.026
90 42 44 9 0.026
90 42 44 43 179.974
41 43 44 9 179.974
41 43 44 42 0.026
91 43 44 9 0.026
91 43 44 42 179.974
CHIRAL ATOMS
N 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 15 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 17 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 19 is chiral: counterclockwise
C 20 is chiral: counterclockwise
C 21 is chiral: counterclockwise
C 23 is chiral: counterclockwise
C 26 is chiral: counterclockwise
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