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Boldenone 17-acetate |
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ID: API-45583 CAS:2363-59-9 Supplier:APIchem SMILES:O([C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)CC1)C)C(=O)C ChemMol.com FORMULA: C21H28O3
MASS: 328.4452
EXACT MASS: 328.2038448
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.9232 0.0000
O 3 1.7320 9.1125 0.0000
C 4 2.5818 5.7704 3.3730 0.0000
C 5 1.7763 6.1969 2.9905 1.0000 0.0000
C 6 3.4782 4.7858 4.3730 1.0000 1.7320 0.0000
C 7 3.7443 4.1970 4.9432 1.7321 2.0000 1.0001
C 8 2.2532 5.7544 3.7755 1.7320 1.0000 2.0000
C 9 1.0000 7.1733 2.0000 1.6117 0.9941 2.5575
C 10 3.2419 4.7665 4.6905 2.0000 1.7321 1.7321
C 11 2.5787 6.5758 2.8139 0.9941 1.6117 1.8227
C 12 4.7782 3.1554 5.9747 2.6903 3.0416 1.7761
C 13 1.7763 7.3784 1.8352 1.6094 1.6094 2.5961
C 14 4.3421 4.5717 4.9705 1.7603 2.6799 1.0416
C 15 1.2825 6.7459 2.9169 2.0000 1.0000 2.6457
C 16 5.2660 3.6451 5.9976 2.7088 3.5322 1.8002
C 17 5.4528 2.7889 6.4424 3.0693 3.6767 2.0694
C 18 4.2717 3.7536 5.6713 2.6802 2.6827 2.0282
C 19 5.3028 2.7889 6.6816 3.5694 3.6913 2.7597
C 20 6.5116 1.8082 7.5273 4.1543 4.7386 3.1543
C 21 6.3848 1.8081 7.7358 4.5413 4.7502 3.6509
C 22 6.9249 1.0000 8.1174 4.7851 5.1969 3.8083
C 23 1.0000 8.8639 1.0000 3.3251 2.6708 4.2883
C 24 1.7320 9.6378 1.7320 4.2572 3.5071 5.1909
H 25 3.3128 5.6143 3.8053 0.8500 1.8474 1.0163
H 26 3.4629 5.3869 4.0164 0.9280 1.9235 0.8499
H 27 2.9025 5.0470 4.1076 1.0828 1.1500 0.9341
H 28 1.7470 6.3624 3.3805 2.0295 1.0812 2.5068
H 29 2.5370 5.7674 4.1758 2.3451 1.5968 2.5068
H 30 0.9061 7.0174 2.3947 1.8168 0.9014 2.6317
H 31 3.2709 5.0108 4.8492 2.5068 2.0295 2.3451
H 32 3.8490 4.2398 5.3104 2.5069 2.3452 2.0296
H 33 3.1769 6.2017 3.4026 1.1150 1.9966 1.6048
H 34 2.8781 7.0255 2.7294 1.6056 2.1923 2.3524
H 35 2.2906 7.6870 1.8697 1.9925 2.1908 2.9160
H 36 1.5282 7.9576 1.2152 2.1908 1.9925 3.1878
H 37 4.7672 4.7617 5.2188 2.2140 3.1852 1.6387
H 38 3.9742 5.1902 4.4457 1.4462 2.4379 1.1173
H 39 0.6861 7.2511 2.3006 2.0939 1.1766 2.9083
H 40 1.3088 7.1355 3.0403 2.6200 1.6200 3.2380
H 41 1.8942 6.2613 3.5345 2.0939 1.1766 2.5121
H 42 5.8838 3.2850 6.6072 3.3287 4.1438 2.4124
H 43 5.4586 4.0756 6.0173 2.8771 3.7897 2.0981
H 44 3.7180 4.2273 5.0688 2.0727 2.0784 1.5151
H 45 4.0508 4.2020 5.5657 2.8555 2.6320 2.3901
H 46 4.8414 3.3284 6.2771 3.2922 3.2928 2.5884
H 47 5.0660 3.2895 6.5434 3.6209 3.5716 2.9372
H 48 6.9398 1.9286 7.8578 4.4975 5.1637 3.5076
H 49 6.7517 1.9285 8.1706 5.0525 5.1804 4.1983
H 50 2.1115 10.0263 1.5200 4.4939 3.8414 5.4631
H 51 2.2900 10.1376 2.2900 4.8487 4.0630 5.7667
H 52 1.5201 9.2747 2.1114 4.1014 3.2577 4.9815
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7321 0.0000
C 9 2.9792 1.8227 0.0000
C 10 1.0000 1.0001 2.6956 0.0000
C 11 2.6956 2.5575 1.6094 2.9792 0.0000
C 12 1.0417 2.6800 4.0197 1.7604 3.5940 0.0000
C 13 3.3000 2.5961 0.9940 3.3000 0.9940 4.2917
C 14 1.7760 3.0415 3.3656 2.6902 2.1808 2.0693
C 15 2.6458 1.0000 1.1742 2.0000 2.4914 3.6421
C 16 2.0694 3.6767 4.3177 3.0693 3.2206 1.8001
C 17 1.8002 3.5322 4.5907 2.7088 3.8053 1.0416
C 18 1.0282 2.0350 3.6714 1.0349 3.6684 1.0000
C 19 1.8377 3.0639 4.6843 2.0646 4.5296 1.0850
C 20 2.7996 4.5103 5.6671 3.6103 4.8737 1.8499
C 21 2.8242 4.1487 5.7443 3.1492 5.4655 1.8750
C 22 3.1970 4.7672 6.1739 3.7858 5.6125 2.1554
C 23 4.6691 3.2470 1.7321 4.2281 3.0519 5.7098
C 24 5.4721 3.9112 2.6458 4.9112 4.0464 6.5019
H 25 2.0085 2.5325 2.3142 2.5932 1.0126 2.7529
H 26 1.8500 2.5297 2.4693 2.5022 1.2365 2.5490
H 27 0.8501 1.0828 2.1320 0.9341 2.0747 1.8917
H 28 2.3451 0.6199 1.5645 1.5968 2.6824 3.2997
H 29 2.0295 0.6200 2.3102 1.0812 3.1756 2.8385
H 30 2.8396 1.3962 0.6201 2.3611 2.0950 3.8723
H 31 1.5967 1.0813 2.9036 0.6200 3.4519 2.2030
H 32 1.0812 1.5969 3.3147 0.6200 3.5000 1.4309
H 33 2.5791 2.8394 2.1908 3.0651 0.6201 3.3572
H 34 3.2738 3.1606 1.9925 3.5980 0.6201 4.1271
H 35 3.7238 3.1878 1.6056 3.8335 1.1149 4.6705
H 36 3.8335 2.9160 1.1149 3.7238 1.6056 4.8460
H 37 2.3902 3.6295 3.7725 3.3101 2.4068 2.5786
H 38 2.0634 2.9920 2.9775 2.8477 1.6329 2.5712
H 39 3.0875 1.5679 0.7680 2.5559 2.3277 4.1141
H 40 3.1408 1.4158 1.6203 2.3716 3.0739 4.0937
H 41 2.2884 0.5572 1.7136 1.4956 2.7865 3.2208
H 42 2.5785 4.2427 4.9375 3.5692 3.8180 2.0980
H 43 2.5712 4.0707 4.4786 3.5631 3.2040 2.4124
H 44 0.5640 1.5305 3.0711 0.5844 3.0650 1.1766
H 45 1.4299 1.8055 3.5809 0.9046 3.8466 1.6200
H 46 1.6016 2.5900 4.2773 1.6029 4.2765 1.1766
H 47 1.9465 2.8140 4.5467 1.8532 4.6090 1.4963
H 48 3.2886 5.0176 6.0579 4.1535 5.1322 2.4032
H 49 3.3216 4.4993 6.1713 3.5131 5.9982 2.4336
H 50 5.8358 4.3552 2.9084 5.3496 4.1487 6.8749
H 51 5.9998 4.3874 3.2380 5.3847 4.6642 7.0197
H 52 5.1576 3.5209 2.5121 4.5157 4.0378 6.1687
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.1355 0.0000
C 15 2.1425 3.6421 0.0000
C 16 4.1648 1.0416 4.4288 0.0000
C 17 4.6549 1.8001 4.4289 1.0416 0.0000
C 18 4.1642 2.7062 3.0349 2.7114 2.0417 0.0000
C 19 5.1179 3.1541 4.0634 2.7996 1.8500 1.0312
C 20 5.7373 2.7916 5.4453 1.8377 1.0850 2.7603
C 21 6.1240 3.8200 5.1484 3.1972 2.1555 2.1148
C 22 6.3944 3.6751 5.7550 2.8242 1.8750 2.7879
C 23 2.0846 5.0541 2.2825 6.0329 6.3205 5.2526
C 24 3.0842 6.0058 2.9113 6.9630 7.1837 5.9461
H 25 1.9705 1.1697 2.8466 2.2082 2.8288 3.0353
H 26 2.1814 0.9541 2.9220 1.9877 2.6007 2.8781
H 27 2.5268 1.9719 1.8634 2.6052 2.5751 1.6399
H 28 2.4828 3.5371 0.4682 4.2421 4.1446 2.6251
H 29 3.1597 3.5408 1.2648 4.0730 3.7860 2.0179
H 30 1.6095 3.5555 0.5694 4.4311 4.5628 3.3829
H 31 3.6387 3.3101 1.9884 3.6572 3.2097 1.2898
H 32 3.8923 2.8551 2.5914 3.0207 2.4601 0.4944
H 33 1.6057 1.6841 2.9547 2.7209 3.4131 3.5985
H 34 1.1150 2.5112 3.0057 3.5442 4.2380 4.2642
H 35 0.6200 3.2735 2.7621 4.3151 4.9200 4.6430
H 36 0.6200 3.7553 2.2673 4.7835 5.2540 4.6443
H 37 3.3981 0.6200 4.1701 1.1173 2.0981 3.2937
H 38 2.6162 0.6201 3.4345 1.6387 2.4124 3.0679
H 39 1.7543 3.8345 0.6200 4.7081 4.8255 3.5863
H 40 2.6143 4.2474 0.6200 5.0045 4.9396 3.3858
H 41 2.6214 3.5490 0.6200 4.2227 4.0882 2.5157
H 42 4.7728 1.6387 5.0260 0.6199 1.1172 3.0774
H 43 4.1871 1.1174 4.7377 0.6200 1.6387 3.2970
H 44 3.5442 2.3401 2.5185 2.5714 2.1337 0.6200
H 45 4.2043 3.1959 2.7751 3.3023 2.6617 0.6200
H 46 4.7841 3.1527 3.5842 2.9765 2.1337 0.6199
H 47 5.0899 3.5000 3.7950 3.2886 2.4033 0.9408
H 48 6.0414 2.9756 5.9245 1.9464 1.4962 3.3485
H 49 6.6124 4.4232 5.4905 3.8171 2.7755 2.5010
H 50 3.1580 6.2088 3.3642 7.1985 7.4970 6.3815
H 51 3.7041 6.6031 3.3919 7.5486 7.7355 6.4169
H 52 3.1338 5.8617 2.5305 6.7763 6.9121 5.5461
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.1555 0.0000
C 21 1.0850 1.8751 0.0000
C 22 1.8750 1.0850 1.0850 0.0000
C 23 6.2826 7.3942 7.3614 7.8640 0.0000
C 24 6.9747 8.2436 8.0597 8.6417 1.0000 0.0000
H 25 3.7684 3.8831 4.6219 4.6694 3.9418 4.9149
H 26 3.5780 3.6542 4.4130 4.4442 4.1242 5.0895
H 27 2.5992 3.6156 3.6330 4.0470 3.8195 4.6333
H 28 3.6464 5.1295 4.7305 5.3786 2.7464 3.3386
H 29 2.9979 4.6879 4.0691 4.8058 3.5337 4.0726
H 30 4.4128 5.6148 5.4919 6.0190 1.8698 2.6330
H 31 2.2286 4.0302 3.2916 4.0633 4.2709 4.8485
H 32 1.4836 3.2385 2.5660 3.2796 4.8396 5.4998
H 33 4.3641 4.4529 5.2274 5.2649 3.6718 4.6664
H 34 5.0969 5.2819 6.0021 6.0820 3.1661 4.1638
H 35 5.5597 5.9885 6.5312 6.7193 2.3888 3.3727
H 36 5.6253 6.3381 6.6533 6.9684 1.5660 2.5583
H 37 3.6571 2.9537 4.2212 3.9342 5.4064 6.3815
H 38 3.6436 3.4116 4.3814 4.2863 4.6091 5.5832
H 39 4.6175 5.8721 5.7001 6.2542 1.6800 2.3881
H 40 4.3937 5.9260 5.4730 6.1574 2.2410 2.6663
H 41 3.5314 5.0586 4.6140 5.2814 2.8925 3.4666
H 42 2.9663 1.5080 3.1508 2.5773 6.6526 7.5826
H 43 3.4195 2.2820 3.7866 3.3276 6.1540 7.1140
H 44 1.6132 3.0263 2.6799 3.2375 4.6855 5.4171
H 45 1.4132 3.3506 2.4637 3.2734 5.0484 5.6632
H 46 0.5415 2.6171 1.5913 2.4150 5.8303 6.4912
H 47 0.6200 2.7754 1.4962 2.4336 6.0610 6.6878
H 48 2.7754 0.6200 2.4337 1.4963 7.7900 8.6686
H 49 1.4963 2.4337 0.6200 1.4963 7.7409 8.3917
H 50 7.4126 8.5701 8.4955 9.0269 1.1766 0.6201
H 51 7.4391 8.7862 8.5229 9.1456 1.6199 0.6200
H 52 6.5663 7.9522 7.6495 8.2851 1.1766 0.6200
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.2289 0.0000
H 27 1.6710 1.6008 0.0000
H 28 2.8747 2.9142 1.6375 0.0000
H 29 3.1285 3.1099 1.5730 0.7971 0.0000
H 30 2.6230 2.7381 2.0010 1.0031 1.7883 0.0000
H 31 3.1672 3.0923 1.4964 1.5278 0.7846 2.4581
H 32 2.9894 2.8623 1.4256 2.1653 1.5278 2.9759
H 33 0.6059 0.8233 2.1310 3.0749 3.4560 2.6224
H 34 1.4127 1.6390 2.6884 3.2418 3.7756 2.5517
H 35 2.1163 2.3436 3.0059 3.1005 3.7640 2.2244
H 36 2.5904 2.8012 3.0265 2.6771 3.4236 1.6983
H 37 1.4666 1.3044 2.5728 4.1001 4.1454 4.0307
H 38 0.6683 0.5194 1.9991 3.4084 3.5517 3.2575
H 39 2.8942 3.0133 2.2565 1.0878 1.8848 0.2791
H 40 3.4664 3.5416 2.4104 0.7967 1.4196 1.0129
H 41 2.9324 2.9607 1.6192 0.1546 0.6451 1.1573
H 42 2.8082 2.5920 3.1848 4.8214 4.6051 5.0440
H 43 2.2237 2.0306 2.9879 4.6019 4.5179 4.6708
H 44 2.4912 2.3547 1.0205 2.1454 1.6650 2.8183
H 45 3.3512 3.2242 1.7727 2.3275 1.6143 3.2011
H 46 3.6038 3.4337 2.2596 3.1540 2.4780 3.9640
H 47 3.9519 3.7836 2.5735 3.3510 2.6343 4.2034
H 48 4.1230 3.8965 4.0710 5.6331 5.2346 6.0543
H 49 5.1862 4.9824 4.0954 5.0532 4.3433 5.8741
H 50 5.0790 5.2697 4.9876 3.8118 4.5726 3.0127
H 51 5.5231 5.6941 5.1707 3.7928 4.4869 3.1729
H 52 4.8255 4.9806 4.3391 2.9211 3.6101 2.3576
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 3.6041 3.5129 0.0000
H 34 4.0711 4.1121 0.8294 0.0000
H 35 4.2101 4.4079 1.6106 0.8638 0.0000
H 36 3.9911 4.3335 2.2067 1.6106 0.8294 0.0000
H 37 3.9300 3.4659 1.8232 2.5979 3.4278 4.0124
H 38 3.4573 3.1293 1.0878 1.9060 2.6951 3.2340
H 39 2.5979 3.1630 2.8727 2.7530 2.3548 1.7483
H 40 2.2036 2.9109 3.5602 3.5581 3.2230 2.6212
H 41 1.3883 2.0481 3.1585 3.3553 3.2376 2.8273
H 42 4.1327 3.4432 3.2968 4.1108 4.9016 5.3923
H 43 4.1678 3.5759 2.6385 3.4250 4.2479 4.8053
H 44 1.0966 0.5206 3.0318 3.6676 4.0253 4.0277
H 45 0.8309 0.3620 3.8722 4.4611 4.7332 4.6246
H 46 1.7009 0.9933 4.1802 4.8666 5.2612 5.2615
H 47 1.8497 1.2332 4.5255 5.2033 5.5792 5.5528
H 48 4.6025 3.8176 4.6598 5.4863 6.2391 6.6532
H 49 3.5588 2.9027 5.7899 6.5498 7.0449 7.1215
H 50 5.3367 5.9519 4.7636 4.1741 3.3366 2.5733
H 51 5.2705 5.9570 5.2841 4.7829 3.9868 3.1759
H 52 4.3937 5.0834 4.6507 4.2450 3.5195 2.6901
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7983 0.0000
H 39 4.3078 3.5325 0.0000
H 40 4.7838 4.0532 0.8768 0.0000
H 41 4.1219 3.4469 1.2400 0.8768 0.0000
H 42 1.5715 2.2090 5.3203 5.5930 4.7943 0.0000
H 43 0.8296 1.5716 4.9499 5.3351 4.6000 0.7982
H 44 2.9537 2.6096 3.0373 2.9329 2.0566 3.0363
H 45 3.8021 3.4862 3.3685 3.0308 2.1966 3.6902
H 46 3.7068 3.5753 4.1553 3.8851 3.0325 3.2389
H 47 4.0485 3.9269 4.3815 4.0530 3.2212 3.5180
H 48 3.0108 3.5834 6.3188 6.4292 5.5715 1.4482
H 49 4.8364 4.9745 6.0656 5.7621 4.9262 3.7621
H 50 6.5362 5.7427 2.7954 3.1922 3.9484 7.8177
H 51 6.9896 6.1913 2.9144 3.0672 3.9097 8.1676
H 52 6.2844 5.4896 2.0884 2.1905 3.0355 7.3923
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 3.1031 0.0000
H 45 3.8738 0.8768 0.0000
H 46 3.5888 1.2399 0.8768 0.0000
H 47 3.9048 1.5541 1.0248 0.3518 0.0000
H 48 2.2429 3.5697 3.9482 3.2329 3.3954 0.0000
H 49 4.4061 3.1030 2.7323 1.9106 1.7091 2.9538
H 50 7.2999 5.8292 6.1377 6.9451 7.1590 8.9662
H 51 7.7143 5.9103 6.0958 6.9418 7.1193 9.2258
H 52 6.9784 5.0479 5.2194 6.0668 6.2427 8.4064
H 49 H 50 H 51 H 52
--------------------------------------------
H 49 0.0000
H 50 8.8536 0.0000
H 51 8.8281 0.8768 0.0000
H 52 7.9515 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4609744011
O 2 -0.2879176307
O 3 -0.2511562261
C 4 -0.0290279623
C 5 0.0080725526
C 6 -0.0334054308
C 7 -0.0253386992
C 8 -0.0436982960
C 9 0.1086559776
C 10 -0.0482602770
C 11 -0.0459751603
C 12 0.0107534974
C 13 -0.0148619639
C 14 -0.0459219118
C 15 -0.0559258095
C 16 -0.0302422247
C 17 -0.0560096456
C 18 -0.0520678789
C 19 -0.0702286886
C 20 -0.0148860235
C 21 -0.0180415550
C 22 0.1786978856
C 23 0.3042227412
C 24 0.0332408686
H 25 0.0309960814
H 26 0.0306741486
H 27 0.0314869451
H 28 0.0271847214
H 29 0.0271847214
H 30 0.0739220733
H 31 0.0268565683
H 32 0.0268565683
H 33 0.0269351356
H 34 0.0269351356
H 35 0.0301026118
H 36 0.0301026118
H 37 0.0271137776
H 38 0.0271137776
H 39 0.0236306281
H 40 0.0236306281
H 41 0.0236306281
H 42 0.0310451895
H 43 0.0310451895
H 44 0.0241191314
H 45 0.0241191314
H 46 0.0241191314
H 47 0.0581891942
H 48 0.0655494256
H 49 0.0652774240
H 50 0.0341585611
H 51 0.0341585611
H 52 0.0341585611
BOND ANGLES
13 9 1 C3 C3 O3 125.947
9 1 23 C3 O3 C2 120.007
30 9 1 HC C3 O3 62.977
9 1 23 C3 O3 C2 120.007
6 4 5 C3 C3 C3 120.001
4 5 8 C3 C3 C3 120.001
4 5 9 C3 C3 C3 107.850
4 5 15 C3 C3 C3 179.974
11 4 5 C3 C3 C3 107.850
4 5 8 C3 C3 C3 120.001
4 5 9 C3 C3 C3 107.850
4 5 15 C3 C3 C3 179.974
25 4 5 HC C3 C3 173.929
4 5 8 C3 C3 C3 120.001
4 5 9 C3 C3 C3 107.850
4 5 15 C3 C3 C3 179.974
5 4 6 C3 C3 C3 120.001
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 C3 119.121
4 6 26 C3 C3 HC 59.561
11 4 6 C3 C3 C3 132.149
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 C3 119.121
4 6 26 C3 C3 HC 59.561
25 4 6 HC C3 C3 66.071
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 C3 119.121
4 6 26 C3 C3 HC 59.561
5 4 11 C3 C3 C3 107.850
4 11 13 C3 C3 C3 108.101
4 11 33 C3 C3 HC 83.972
4 11 34 C3 C3 HC 167.927
6 4 11 C3 C3 C3 132.149
4 11 13 C3 C3 C3 108.101
4 11 33 C3 C3 HC 83.972
4 11 34 C3 C3 HC 167.927
25 4 11 HC C3 C3 66.079
4 11 13 C3 C3 C3 108.101
4 11 33 C3 C3 HC 83.972
4 11 34 C3 C3 HC 167.927
5 4 25 C3 C3 HC 173.929
6 4 25 C3 C3 HC 66.071
11 4 25 C3 C3 HC 66.079
9 5 8 C3 C3 C3 132.149
5 8 10 C3 C3 C3 120.001
5 8 28 C3 C3 HC 80.000
5 8 29 C3 C3 HC 160.009
15 5 8 C3 C3 C3 59.999
5 8 10 C3 C3 C3 120.001
5 8 28 C3 C3 HC 80.000
5 8 29 C3 C3 HC 160.009
8 5 9 C3 C3 C3 132.149
5 9 1 C3 C3 O3 125.951
5 9 13 C3 C3 C3 108.101
5 9 30 C3 C3 HC 62.974
15 5 9 C3 C3 C3 72.150
5 9 1 C3 C3 O3 125.951
5 9 13 C3 C3 C3 108.101
5 9 30 C3 C3 HC 62.974
8 5 15 C3 C3 C3 59.999
5 15 39 C3 C3 HC 90.000
5 15 40 C3 C3 HC 179.974
5 15 41 C3 C3 HC 90.000
9 5 15 C3 C3 C3 72.150
5 15 39 C3 C3 HC 90.000
5 15 40 C3 C3 HC 179.974
5 15 41 C3 C3 HC 90.000
14 6 7 C3 C3 C3 120.878
6 7 10 C3 C3 C3 119.998
6 7 12 C3 C3 C3 120.883
6 7 27 C3 C3 HC 59.995
26 6 7 HC C3 C3 179.562
6 7 10 C3 C3 C3 119.998
6 7 12 C3 C3 C3 120.883
6 7 27 C3 C3 HC 59.995
7 6 14 C3 C3 C3 120.878
6 14 16 C3 C3 C3 119.565
6 14 37 C3 C3 HC 160.285
6 14 38 C3 C3 HC 80.145
26 6 14 HC C3 C3 59.560
6 14 16 C3 C3 C3 119.565
6 14 37 C3 C3 HC 160.285
6 14 38 C3 C3 HC 80.145
7 6 26 C3 C3 HC 179.562
14 6 26 C3 C3 HC 59.560
12 7 10 C3 C3 C3 119.119
7 10 31 C3 C3 HC 160.004
7 10 32 C3 C3 HC 79.997
27 7 10 HC C3 C3 60.003
7 10 31 C3 C3 HC 160.004
7 10 32 C3 C3 HC 79.997
10 7 12 C3 C3 C3 119.119
7 12 17 C3 C3 C2 119.559
7 12 18 C3 C3 C3 60.440
7 12 19 C3 C3 C2 119.554
27 7 12 HC C3 C3 179.122
7 12 17 C3 C3 C2 119.559
7 12 18 C3 C3 C3 60.440
7 12 19 C3 C3 C2 119.554
10 7 27 C3 C3 HC 60.003
12 7 27 C3 C3 HC 179.122
28 8 10 HC C3 C3 159.999
8 10 31 C3 C3 HC 79.998
8 10 32 C3 C3 HC 160.005
29 8 10 HC C3 C3 79.990
8 10 31 C3 C3 HC 79.998
8 10 32 C3 C3 HC 160.005
10 8 28 C3 C3 HC 159.999
29 8 28 HC C3 HC 80.009
10 8 29 C3 C3 HC 79.990
28 8 29 HC C3 HC 80.009
1 9 13 O3 C3 C3 125.947
9 13 35 C3 C3 HC 167.931
9 13 36 C3 C3 HC 83.971
30 9 13 HC C3 C3 171.075
9 13 35 C3 C3 HC 167.931
9 13 36 C3 C3 HC 83.971
1 9 30 O3 C3 HC 62.977
13 9 30 C3 C3 HC 171.075
32 10 31 HC C3 HC 80.007
31 10 32 HC C3 HC 80.007
33 11 13 HC C3 C3 167.927
11 13 35 C3 C3 HC 83.971
11 13 36 C3 C3 HC 167.931
34 11 13 HC C3 C3 83.971
11 13 35 C3 C3 HC 83.971
11 13 36 C3 C3 HC 167.931
13 11 33 C3 C3 HC 167.927
34 11 33 HC C3 HC 83.956
13 11 34 C3 C3 HC 83.971
33 11 34 HC C3 HC 83.956
18 12 17 C3 C3 C2 179.974
12 17 20 C3 C2 C2 120.881
19 12 17 C2 C3 C2 120.887
12 17 20 C3 C2 C2 120.881
17 12 18 C2 C3 C3 179.974
12 18 44 C3 C3 HC 89.998
12 18 45 C3 C3 HC 179.974
12 18 46 C3 C3 HC 90.002
19 12 18 C2 C3 C3 59.114
12 18 44 C3 C3 HC 89.998
12 18 45 C3 C3 HC 179.974
12 18 46 C3 C3 HC 90.002
17 12 19 C2 C3 C2 120.887
12 19 21 C3 C2 C2 119.559
12 19 47 C3 C2 HC 120.227
18 12 19 C3 C3 C2 59.114
12 19 21 C3 C2 C2 119.559
12 19 47 C3 C2 HC 120.227
36 13 35 HC C3 HC 83.959
35 13 36 HC C3 HC 83.959
37 14 16 HC C3 C3 80.150
14 16 17 C3 C3 C2 119.556
14 16 42 C3 C3 HC 160.301
14 16 43 C3 C3 HC 80.155
38 14 16 HC C3 C3 160.291
14 16 17 C3 C3 C2 119.556
14 16 42 C3 C3 HC 160.301
14 16 43 C3 C3 HC 80.155
16 14 37 C3 C3 HC 80.150
38 14 37 HC C3 HC 80.140
16 14 38 C3 C3 HC 160.291
37 14 38 HC C3 HC 80.140
40 15 39 HC C3 HC 90.000
41 15 39 HC C3 HC 179.974
39 15 40 HC C3 HC 90.000
41 15 40 HC C3 HC 90.000
39 15 41 HC C3 HC 179.974
40 15 41 HC C3 HC 90.000
42 16 17 HC C3 C2 80.142
16 17 20 C3 C2 C2 119.560
43 16 17 HC C3 C2 160.288
16 17 20 C3 C2 C2 119.560
17 16 42 C2 C3 HC 80.142
43 16 42 HC C3 HC 80.146
17 16 43 C2 C3 HC 160.288
42 16 43 HC C3 HC 80.146
45 18 44 HC C3 HC 90.000
46 18 44 HC C3 HC 179.974
44 18 45 HC C3 HC 90.000
46 18 45 HC C3 HC 90.000
44 18 46 HC C3 HC 179.974
45 18 46 HC C3 HC 90.000
47 19 21 HC C2 C2 120.214
19 21 22 C2 C2 C2 119.552
19 21 49 C2 C2 HC 120.222
21 19 47 C2 C2 HC 120.214
48 20 22 HC C2 C2 120.223
22 20 48 C2 C2 HC 120.223
49 21 22 HC C2 C2 120.226
22 21 49 C2 C2 HC 120.226
51 24 50 HC C3 HC 89.997
52 24 50 HC C3 HC 179.974
50 24 51 HC C3 HC 89.997
52 24 51 HC C3 HC 90.000
50 24 52 HC C3 HC 179.974
51 24 52 HC C3 HC 90.000
TORSION ANGLES
5 9 1 23 179.974
13 9 1 23 0.026
30 9 1 23 179.974
9 1 23 3 0.026
9 1 23 24 179.974
6 4 5 8 0.026
6 4 5 9 179.974
6 4 5 15 180.000
11 4 5 8 179.974
11 4 5 9 0.026
11 4 5 15 180.000
25 4 5 8 179.974
25 4 5 9 0.026
25 4 5 15 180.000
5 4 6 7 0.026
5 4 6 14 179.974
5 4 6 26 179.974
11 4 6 7 179.974
11 4 6 14 0.026
11 4 6 26 0.026
25 4 6 7 179.974
25 4 6 14 0.026
25 4 6 26 0.026
5 4 11 13 0.026
5 4 11 33 179.974
5 4 11 34 179.974
6 4 11 13 179.974
6 4 11 33 0.026
6 4 11 34 0.026
25 4 11 13 179.974
25 4 11 33 0.026
25 4 11 34 0.026
4 5 8 10 0.026
4 5 8 28 179.974
4 5 8 29 179.974
9 5 8 10 179.974
9 5 8 28 0.026
9 5 8 29 0.026
15 5 8 10 179.974
15 5 8 28 0.026
15 5 8 29 0.026
4 5 9 1 179.974
4 5 9 13 0.026
4 5 9 30 179.974
8 5 9 1 0.026
8 5 9 13 179.974
8 5 9 30 0.026
15 5 9 1 0.026
15 5 9 13 179.974
15 5 9 30 0.026
4 5 15 39 180.000
4 5 15 40 180.000
4 5 15 41 180.000
8 5 15 39 179.974
8 5 15 40 180.000
8 5 15 41 0.026
9 5 15 39 0.026
9 5 15 40 180.000
9 5 15 41 179.974
4 6 7 10 0.026
4 6 7 12 179.974
4 6 7 27 0.026
14 6 7 10 179.974
14 6 7 12 0.026
14 6 7 27 179.974
26 6 7 10 0.026
26 6 7 12 179.974
26 6 7 27 0.026
4 6 14 16 179.974
4 6 14 37 0.026
4 6 14 38 0.026
7 6 14 16 0.026
7 6 14 37 179.974
7 6 14 38 179.974
26 6 14 16 179.974
26 6 14 37 0.026
26 6 14 38 0.026
6 7 10 8 0.026
6 7 10 31 179.974
6 7 10 32 179.974
12 7 10 8 179.974
12 7 10 31 0.026
12 7 10 32 0.026
27 7 10 8 0.026
27 7 10 31 179.974
27 7 10 32 179.974
6 7 12 17 0.026
6 7 12 18 179.974
6 7 12 19 179.974
10 7 12 17 179.974
10 7 12 18 0.026
10 7 12 19 0.026
27 7 12 17 179.974
27 7 12 18 0.026
27 7 12 19 0.026
5 8 10 7 0.026
5 8 10 31 179.974
5 8 10 32 179.974
28 8 10 7 179.974
28 8 10 31 0.026
28 8 10 32 0.026
29 8 10 7 179.974
29 8 10 31 0.026
29 8 10 32 0.026
1 9 13 11 179.974
1 9 13 35 0.026
1 9 13 36 0.026
5 9 13 11 0.026
5 9 13 35 179.974
5 9 13 36 179.974
30 9 13 11 0.026
30 9 13 35 179.974
30 9 13 36 179.974
4 11 13 9 0.026
4 11 13 35 179.974
4 11 13 36 179.974
33 11 13 9 179.974
33 11 13 35 0.026
33 11 13 36 0.026
34 11 13 9 179.974
34 11 13 35 0.026
34 11 13 36 0.026
7 12 17 16 0.026
7 12 17 20 179.974
18 12 17 16 0.026
18 12 17 20 179.974
19 12 17 16 179.974
19 12 17 20 0.026
7 12 18 44 0.026
7 12 18 45 0.026
7 12 18 46 179.974
17 12 18 44 0.026
17 12 18 45 0.026
17 12 18 46 179.974
19 12 18 44 179.974
19 12 18 45 179.974
19 12 18 46 0.026
7 12 19 21 179.974
7 12 19 47 0.026
17 12 19 21 0.026
17 12 19 47 179.974
18 12 19 21 179.974
18 12 19 47 0.026
6 14 16 17 0.026
6 14 16 42 179.974
6 14 16 43 179.974
37 14 16 17 179.974
37 14 16 42 0.026
37 14 16 43 0.026
38 14 16 17 179.974
38 14 16 42 0.026
38 14 16 43 0.026
14 16 17 12 0.026
14 16 17 20 179.974
42 16 17 12 179.974
42 16 17 20 0.026
43 16 17 12 179.974
43 16 17 20 0.026
12 17 20 22 0.026
12 17 20 48 179.974
16 17 20 22 179.974
16 17 20 48 0.026
12 19 21 22 0.026
12 19 21 49 179.974
47 19 21 22 179.974
47 19 21 49 0.026
17 20 22 2 179.974
17 20 22 21 0.026
48 20 22 2 0.026
48 20 22 21 179.974
19 21 22 2 179.974
19 21 22 20 0.026
49 21 22 2 0.026
49 21 22 20 179.974
1 23 24 50 179.974
1 23 24 51 179.974
1 23 24 52 0.026
3 23 24 50 0.026
3 23 24 51 0.026
3 23 24 52 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
C 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 12 is chiral: clockwise
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