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Prednisolone |
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ID: API-36383 CAS:50-24-8 Supplier:APIchem SMILES:OC1(C2(C(C3C(C(O)C2)C2(C(=CC(=O)C=C2)CC3)C)CC1)C)C(=O)CO ChemMol.com FORMULA: C21H28O5
MASS: 360.4440
EXACT MASS: 360.1936740
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.3241 0.0000
O 3 1.1940 4.4717 0.0000
O 4 2.8465 6.1038 2.0000 0.0000
O 5 7.4127 4.5201 8.6046 9.7828 0.0000
C 6 1.4094 2.6458 2.5080 3.6397 6.1970 0.0000
C 7 2.3450 3.0000 3.3259 4.0479 5.7704 1.0000
C 8 3.1403 2.6458 4.2203 5.0478 4.7859 1.7320
C 9 3.2729 1.7320 4.4485 5.6070 4.1971 2.0000
C 10 1.0000 3.5497 1.7321 2.6458 7.1733 0.9941
C 11 1.6842 1.7321 2.8754 4.3822 5.7545 1.0000
C 12 2.5795 3.9774 3.2680 3.4715 6.5758 1.6118
C 13 2.6832 1.0000 3.8753 5.3198 4.7666 1.7321
C 14 4.2895 2.0074 5.4737 6.6412 3.1554 3.0416
C 15 1.9694 4.2473 2.3890 2.5024 7.3784 1.6094
C 16 4.0792 3.5081 5.0861 5.6372 4.5717 2.6799
C 17 0.6883 2.6458 1.8757 3.4798 6.7459 1.0000
C 18 4.9404 3.6691 6.0102 6.6671 3.6451 3.5322
C 19 5.0293 3.0489 6.1792 7.1172 2.7889 3.6767
C 20 1.1756 4.3718 1.0000 1.7321 8.1648 1.9693
C 21 3.7179 1.0076 4.9102 6.3134 3.7537 2.6827
C 22 4.7477 1.7390 5.9391 7.3296 2.7889 3.6913
C 23 6.0668 3.7312 7.2309 8.2022 1.8082 4.7386
C 24 2.1727 5.2672 1.7321 1.0000 8.8032 2.7124
C 25 5.8324 2.7505 7.0241 8.3896 1.8082 4.7502
C 26 6.4185 3.6126 7.6093 8.7868 1.0001 5.1969
H 27 2.9294 3.4022 3.8454 4.3434 5.6444 1.6178
H 28 3.2108 3.2367 4.1892 4.7697 5.2175 1.8352
H 29 2.6742 1.8397 3.8404 4.9943 4.8171 1.3800
H 30 1.1415 2.1829 2.3082 3.9477 6.3624 1.0812
H 31 1.9241 1.4155 3.0569 4.7446 5.7675 1.5968
H 32 3.1285 4.0584 3.8778 4.0496 6.2017 1.9966
H 33 2.9920 4.5967 3.5039 3.3439 7.0255 2.1923
H 34 2.4548 0.8743 3.6144 5.2305 5.1855 1.8397
H 35 2.5576 4.8020 2.8208 2.4802 7.6870 2.1908
H 36 1.9046 4.6260 1.9998 1.8837 7.9576 1.9925
H 37 4.5589 4.1212 5.5045 5.8707 4.7617 3.1852
H 38 3.7859 3.7574 4.7095 5.1043 5.1902 2.4379
H 39 0.2570 3.2567 1.3611 2.8599 7.2512 1.1766
H 40 0.7351 2.8292 1.6746 3.5224 7.1356 1.6200
H 41 1.2846 2.0403 2.4399 4.0997 6.2613 1.1766
H 42 5.5503 4.0705 6.6277 7.2751 3.2850 4.1438
H 43 5.1932 4.2314 6.2021 6.6751 4.0755 3.7897
H 44 3.1883 1.1680 4.3819 5.7164 4.2274 2.0784
H 45 3.4626 0.3882 4.6354 6.1831 4.2021 2.6320
H 46 4.2718 1.1978 5.4578 6.9143 3.3284 3.2928
H 47 4.4831 1.2636 5.6592 7.1725 3.2896 3.5716
H 48 0.6200 3.8498 0.6224 2.5095 8.0195 2.0144
H 49 3.2398 0.6200 4.3199 6.0774 5.0220 2.8292
H 50 6.5246 4.3317 7.6698 8.5319 1.9286 5.1637
H 51 2.1184 4.9481 2.0295 1.5967 8.2853 2.3217
H 52 2.7532 5.7300 2.3451 1.0813 9.0559 3.1147
H 53 6.1786 2.9580 7.3607 8.8143 1.9286 5.1804
H 54 3.4346 6.6507 2.6201 0.6201 10.2002 4.1266
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 1.0001 0.0000
C 10 1.6117 2.5575 2.9792 0.0000
C 11 1.7320 2.0000 1.7321 1.8227 0.0000
C 12 0.9941 1.8227 2.6956 1.6095 2.5576 0.0000
C 13 2.0000 1.7321 1.0000 2.6956 1.0001 2.9792
C 14 2.6903 1.7761 1.0417 4.0197 2.6800 3.5940
C 15 1.6094 2.5961 3.3000 0.9940 2.5961 0.9941
C 16 1.7603 1.0416 1.7760 3.3656 3.0415 2.1808
C 17 2.0000 2.6457 2.6458 1.1742 1.0000 2.4915
C 18 2.7088 1.8002 2.0694 4.3177 3.6767 3.2206
C 19 3.0693 2.0694 1.8002 4.5907 3.5322 3.8053
C 20 2.5808 3.5487 3.9679 1.0000 2.6512 2.3405
C 21 2.6802 2.0282 1.0282 3.6714 2.0350 3.6684
C 22 3.5694 2.7597 1.8377 4.6843 3.0639 4.5296
C 23 4.1543 3.1543 2.7996 5.6671 4.5103 4.8737
C 24 3.0533 4.0532 4.6443 1.7321 3.5351 2.4827
C 25 4.5413 3.6509 2.8242 5.7443 4.1487 5.4655
C 26 4.7851 3.8083 3.1970 6.1739 4.7672 5.6125
H 27 0.6200 0.9389 1.9005 2.1134 2.3125 0.9341
H 28 0.8696 0.6200 1.6201 2.4647 2.3681 1.3680
H 29 1.2347 0.8743 0.6201 2.3611 1.2347 2.2278
H 30 2.0295 2.5068 2.3451 1.5645 0.6199 2.6825
H 31 2.3451 2.5068 2.0295 2.3102 0.6200 3.1756
H 32 1.1150 1.6048 2.5791 2.1908 2.8394 0.6200
H 33 1.6056 2.3524 3.2738 1.9925 3.1606 0.6200
H 34 2.3716 2.2901 1.6200 2.6968 0.8744 3.2982
H 35 1.9925 2.9160 3.7238 1.6057 3.1879 1.1149
H 36 2.1908 3.1878 3.8335 1.1149 2.9160 1.6057
H 37 2.2140 1.6387 2.3902 3.7725 3.6295 2.4067
H 38 1.4462 1.1173 2.0634 2.9775 2.9920 1.6328
H 39 2.0939 2.9083 3.0875 0.7680 1.5679 2.3278
H 40 2.6200 3.2380 3.1408 1.6203 1.4158 3.0740
H 41 2.0939 2.5121 2.2884 1.7136 0.5572 2.7866
H 42 3.3287 2.4124 2.5785 4.9375 4.2427 3.8180
H 43 2.8771 2.0981 2.5712 4.4786 4.0707 3.2039
H 44 2.0727 1.5151 0.5640 3.0711 1.5305 3.0650
H 45 2.8555 2.3901 1.4299 3.5809 1.8055 3.8467
H 46 3.2922 2.5884 1.6016 4.2773 2.5900 4.2765
H 47 3.6209 2.9372 1.9465 4.5467 2.8140 4.6090
H 48 2.9138 3.7461 3.8915 1.4157 2.2733 3.0230
H 49 3.3533 3.1408 2.2901 3.6369 1.8397 4.2944
H 50 4.4975 3.5076 3.2886 6.0579 5.0176 5.1322
H 51 2.5158 3.5099 4.1679 1.4156 3.2314 1.8748
H 52 3.2870 4.2719 4.9591 2.1829 4.0055 2.5573
H 53 5.0525 4.1983 3.3216 6.1713 4.4993 5.9982
H 54 4.4340 5.4298 6.0559 3.1408 4.9213 3.7551
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7604 0.0000
C 15 3.3000 4.2917 0.0000
C 16 2.6902 2.0693 3.1355 0.0000
C 17 2.0000 3.6421 2.1425 3.6421 0.0000
C 18 3.0693 1.8001 4.1648 1.0416 4.4288 0.0000
C 19 2.7088 1.0416 4.6549 1.8001 4.4289 1.0416
C 20 3.6003 5.0095 1.4094 4.3099 1.7596 5.2881
C 21 1.0349 1.0000 4.1642 2.7062 3.0349 2.7114
C 22 2.0646 1.0850 5.1179 3.1541 4.0634 2.7996
C 23 3.6103 1.8499 5.7373 2.7916 5.4453 1.8377
C 24 4.4276 5.6717 1.5046 4.6401 2.7187 5.6682
C 25 3.1492 1.8750 6.1240 3.8200 5.1484 3.1972
C 26 3.7858 2.1554 6.3944 3.6751 5.7550 2.8242
H 27 2.4176 2.7099 1.8413 1.3015 2.6173 2.3237
H 28 2.2883 2.3346 2.2698 0.9027 2.8249 1.9017
H 29 0.8743 1.6617 2.7315 1.8834 2.0699 2.4427
H 30 1.5968 3.2997 2.4828 3.5371 0.4682 4.2421
H 31 1.0812 2.8385 3.1597 3.5408 1.2648 4.0730
H 32 3.0651 3.3572 1.6057 1.6841 2.9547 2.7209
H 33 3.5980 4.1271 1.1150 2.5112 3.0057 3.5442
H 34 0.6200 2.3134 3.4488 3.2823 1.7733 3.6893
H 35 3.8335 4.6705 0.6201 3.2735 2.7621 4.3151
H 36 3.7238 4.8460 0.6200 3.7553 2.2673 4.7835
H 37 3.3101 2.5786 3.3981 0.6200 4.1701 1.1173
H 38 2.8477 2.5712 2.6162 0.6201 3.4345 1.6387
H 39 2.5559 4.1141 1.7543 3.8345 0.6200 4.7081
H 40 2.3716 4.0937 2.6143 4.2474 0.6200 5.0045
H 41 1.4956 3.2208 2.6214 3.5490 0.6200 4.2227
H 42 3.5692 2.0980 4.7728 1.6387 5.0260 0.6199
H 43 3.5631 2.4124 4.1871 1.1174 4.7377 0.6200
H 44 0.5844 1.1766 3.5442 2.3401 2.5185 2.5714
H 45 0.9046 1.6200 4.2043 3.1959 2.7751 3.3023
H 46 1.6029 1.1766 4.7841 3.1527 3.5842 2.9765
H 47 1.8532 1.4963 5.0899 3.5000 3.7950 3.2886
H 48 3.2727 4.9045 2.2667 4.6643 1.2748 5.5458
H 49 1.4158 2.6273 4.4344 4.0574 2.6009 4.2747
H 50 4.1535 2.4032 6.0414 2.9756 5.9245 1.9464
H 51 4.0537 5.1785 0.9204 4.0451 2.5400 5.0788
H 52 4.8467 5.9636 1.6777 4.7369 3.2556 5.7776
H 53 3.5131 2.4336 6.6124 4.4232 5.4905 3.8171
H 54 5.8345 7.0792 2.8388 5.9359 4.0493 6.9754
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.5898 0.0000
C 21 2.0417 4.6078 0.0000
C 22 1.8500 5.6320 1.0312 0.0000
C 23 1.0850 6.6670 2.7603 2.1555 0.0000
C 24 6.1223 1.0000 5.3951 6.3988 7.2072 0.0000
C 25 2.1555 6.7029 2.1148 1.0850 1.8751 7.4467
C 26 1.8750 7.1649 2.7879 1.8750 1.0850 7.8095
H 27 2.8712 3.0243 2.9191 3.6964 3.9403 3.3444
H 28 2.4392 3.4077 2.6482 3.3551 3.5057 3.7700
H 29 2.3603 3.3481 1.4509 2.3872 3.3931 4.0383
H 30 4.1446 2.2253 2.6251 3.6464 5.1295 3.1750
H 31 3.7860 3.0220 2.0179 2.9979 4.6879 3.9644
H 32 3.4131 2.9595 3.5985 4.3641 4.4529 3.0725
H 33 4.2380 2.5199 4.2642 5.0969 5.2819 2.4087
H 34 3.2988 3.4988 1.4436 2.4117 4.1545 4.4033
H 35 4.9200 1.8211 4.6431 5.5597 5.9884 1.5535
H 36 5.2540 1.0042 4.6443 5.6253 6.3381 0.8849
H 37 2.0981 4.6698 3.2937 3.6571 2.9537 4.8878
H 38 2.4124 3.8718 3.0679 3.6436 3.4116 4.1144
H 39 4.8255 1.1414 3.5863 4.6175 5.8721 2.1134
H 40 4.9396 1.9015 3.3858 4.3937 5.9260 2.9013
H 41 4.0882 2.3787 2.5157 3.5314 5.0586 3.3295
H 42 1.1172 5.9078 3.0774 2.9663 1.5080 6.2772
H 43 1.6387 5.4115 3.2970 3.4195 2.2820 5.6860
H 44 2.1337 4.0231 0.6200 1.6132 3.0263 4.7879
H 45 2.6617 4.4543 0.6200 1.4132 3.3506 5.3116
H 46 2.1337 5.2006 0.6199 0.5415 2.6171 6.0047
H 47 2.4033 5.4501 0.9408 0.6200 2.7754 6.2780
H 48 5.6491 1.0832 4.3070 5.3335 6.6865 2.0319
H 49 3.6689 4.3603 1.6273 2.2798 4.3322 5.3056
H 50 1.4962 7.0536 3.3485 2.7754 0.6200 7.5325
H 51 5.5728 1.0812 4.9787 5.9606 6.6560 0.6200
H 52 6.3235 1.5968 5.7757 6.7567 7.4032 0.6200
H 53 2.7755 7.1071 2.5010 1.4963 2.4337 7.8909
H 54 7.4930 2.2901 6.8092 7.8145 8.5760 1.4158
C 25 C 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0850 0.0000
H 27 4.5847 4.6858 0.0000
H 28 4.2035 4.2648 0.4356 0.0000
H 29 3.4122 3.8170 1.5645 1.4140 0.0000
H 30 4.7305 5.3786 2.6457 2.7844 1.8169 0.0000
H 31 4.0691 4.8058 2.9129 2.9347 1.6663 0.7971
H 32 5.2274 5.2649 0.6794 1.0240 2.2293 3.0749
H 33 6.0021 6.0820 1.4180 1.8204 2.8336 3.2418
H 34 3.4822 4.2292 2.8694 2.8036 1.4158 1.3135
H 35 6.5312 6.7192 2.0490 2.4828 3.1937 3.1006
H 36 6.6533 6.9684 2.4598 2.8863 3.2427 2.6771
H 37 4.2212 3.9342 1.6591 1.3509 2.4963 4.1001
H 38 4.3814 4.2863 0.8655 0.6260 1.9810 3.4084
H 39 5.7001 6.2542 2.6746 2.9613 2.4801 1.0878
H 40 5.4730 6.1574 3.2372 3.4414 2.6008 0.7967
H 41 4.6140 5.2814 2.7048 2.8212 1.7852 0.1546
H 42 3.1508 2.5773 2.9339 2.5164 3.0092 4.8214
H 43 3.7866 3.3276 2.3883 2.0139 2.8562 4.6019
H 44 2.6799 3.2375 2.3552 2.1268 0.8385 2.1454
H 45 2.4637 3.2734 3.2024 2.9977 1.6440 2.3275
H 46 1.5913 2.4150 3.5019 3.2048 2.0678 3.1540
H 47 1.4962 2.4336 3.8466 3.5545 2.3903 3.3510
H 48 6.4184 7.0272 3.4764 3.7833 3.2941 1.6930
H 49 3.2238 4.1502 3.8189 3.7041 2.2901 2.1355
H 50 2.4337 1.4963 4.2107 3.7764 3.8565 5.6331
H 51 6.9883 7.2974 2.7576 3.1882 3.5779 2.9647
H 52 7.7814 8.0720 3.4751 3.9102 4.3727 3.6990
H 53 0.6200 1.4963 5.1365 4.7681 3.8829 5.0532
H 54 8.8620 9.2096 4.6641 5.0977 5.4523 4.5154
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.4560 0.0000
H 33 3.7756 0.8294 0.0000
H 34 0.5869 3.4786 3.9155 0.0000
H 35 3.7640 1.6106 0.8637 4.0268 0.0000
H 36 3.4236 2.2067 1.6106 3.7890 0.8295 0.0000
H 37 4.1454 1.8232 2.5979 3.9003 3.4277 4.0124
H 38 3.5517 1.0878 1.9060 3.3915 2.6951 3.2340
H 39 1.8848 2.8727 2.7530 2.3826 2.3548 1.7483
H 40 1.4196 3.5602 3.5581 2.0000 3.2231 2.6212
H 41 0.6451 3.1585 3.3553 1.1752 3.2376 2.8273
H 42 4.6051 3.2968 4.1108 4.1856 4.9016 5.3923
H 43 4.5179 2.6385 3.4250 4.1800 4.2478 4.8053
H 44 1.6650 3.0318 3.6676 1.1664 4.0253 4.0277
H 45 1.6143 3.8722 4.4611 1.0308 4.7333 4.6246
H 46 2.4780 4.1802 4.8666 1.8911 5.2612 5.2615
H 47 2.6343 4.5255 5.2033 2.0541 5.5792 5.5528
H 48 2.4347 3.6059 3.3578 2.9945 2.7927 2.0303
H 49 1.3414 4.4493 4.9127 1.0000 5.0197 4.7445
H 50 5.2346 4.6598 5.4863 4.7166 6.2391 6.6532
H 51 3.7244 2.4565 1.7914 4.1055 0.9441 0.3353
H 52 4.4752 3.0903 2.3308 4.8797 1.4818 1.1319
H 53 4.3433 5.7899 6.5498 3.7627 7.0449 7.1215
H 54 5.3121 4.2948 3.5307 5.7805 2.6863 2.2434
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 5.1237 4.3401 0.8378 1.0589 1.8213 6.1581
H 49 4.6754 4.2580 3.2203 2.6458 1.9817 4.6871
H 50 3.0108 3.5834 6.3188 6.4292 5.5715 1.4482
H 51 4.2754 3.5076 1.9893 2.8485 3.1168 5.6837
H 52 4.9095 4.1706 2.6686 3.4871 3.8529 6.3717
H 53 4.8364 4.9745 6.0656 5.7621 4.9262 3.7621
H 54 6.1140 5.3740 3.4300 4.1242 4.6687 7.5724
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 5.7810 3.7924 4.0178 4.8463 5.0422 0.0000
H 49 4.8271 1.7330 1.0074 1.7498 1.7325 3.7010
H 50 2.2429 3.5697 3.9482 3.2329 3.3954 7.1443
H 51 5.0784 4.3625 4.9532 5.5957 5.8858 2.1580
H 52 5.7286 5.1595 5.7442 6.3926 6.6818 2.6486
H 53 4.4061 3.1030 2.7323 1.9106 1.7091 6.7459
H 54 6.9332 6.2033 6.7116 7.4175 7.6869 3.1232
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 4.9374 0.0000
H 51 5.0524 6.9615 0.0000
H 52 5.8115 7.6853 0.7970 0.0000
H 53 3.3445 2.9538 7.4568 8.2530 0.0000
H 54 6.6502 8.8740 1.9203 1.2046 9.3062 0.0000
ATOMIC CHARGES
O 1 -0.3804226293
O 2 -0.3914453956
O 3 -0.2918750512
O 4 -0.3874208110
O 5 -0.2879176307
C 6 0.0091341805
C 7 -0.0292149049
C 8 -0.0310725316
C 9 0.0006912841
C 10 0.1314781941
C 11 -0.0178411608
C 12 -0.0463225192
C 13 0.0599958835
C 14 0.0130904587
C 15 -0.0161614611
C 16 -0.0458407478
C 17 -0.0561814772
C 18 -0.0302400414
C 19 -0.0559259069
C 20 0.1901623631
C 21 -0.0519850487
C 22 -0.0701448857
C 23 -0.0148849394
C 24 0.1051568939
C 25 -0.0180404758
C 26 0.1786978944
H 27 0.0309834524
H 28 0.0307546758
H 29 0.0339823175
H 30 0.0296504100
H 31 0.0296504100
H 32 0.0269206574
H 33 0.0269206574
H 34 0.0596479771
H 35 0.0297381322
H 36 0.0297381322
H 37 0.0271148094
H 38 0.0271148094
H 39 0.0236172891
H 40 0.0236172891
H 41 0.0236172891
H 42 0.0310451981
H 43 0.0310451981
H 44 0.0241201806
H 45 0.0241201806
H 46 0.0241201806
H 47 0.0581902618
H 48 0.2107629792
H 49 0.2097891262
H 50 0.0655494300
H 51 0.0637362932
H 52 0.0637362932
H 53 0.0652774283
H 54 0.2099694084
BOND ANGLES
48 1 10 HO O3 C3 119.994
1 10 15 O3 C3 C3 161.951
1 10 20 O3 C3 C2 72.000
10 1 48 C3 O3 HO 119.994
49 2 13 HO O3 C3 120.001
2 13 34 O3 C3 HC 59.999
13 2 49 C3 O3 HO 120.001
54 4 24 HO O3 C3 119.996
4 24 51 O3 C3 HC 160.003
4 24 52 O3 C3 HC 80.007
24 4 54 C3 O3 HO 119.996
10 6 7 C3 C3 C3 107.850
6 7 8 C3 C3 C3 120.001
6 7 12 C3 C3 C3 107.855
6 7 27 C3 C3 HC 173.926
11 6 7 C3 C3 C3 120.001
6 7 8 C3 C3 C3 120.001
6 7 12 C3 C3 C3 107.855
6 7 27 C3 C3 HC 173.926
17 6 7 C3 C3 C3 179.974
6 7 8 C3 C3 C3 120.001
6 7 12 C3 C3 C3 107.855
6 7 27 C3 C3 HC 173.926
7 6 10 C3 C3 C3 107.850
6 10 15 C3 C3 C3 108.101
6 10 20 C3 C3 C2 161.947
11 6 10 C3 C3 C3 132.149
6 10 15 C3 C3 C3 108.101
6 10 20 C3 C3 C2 161.947
17 6 10 C3 C3 C3 72.150
6 10 15 C3 C3 C3 108.101
6 10 20 C3 C3 C2 161.947
7 6 11 C3 C3 C3 120.001
6 11 13 C3 C3 C3 120.001
6 11 30 C3 C3 HC 80.000
6 11 31 C3 C3 HC 160.009
10 6 11 C3 C3 C3 132.149
6 11 13 C3 C3 C3 120.001
6 11 30 C3 C3 HC 80.000
6 11 31 C3 C3 HC 160.009
17 6 11 C3 C3 C3 59.999
6 11 13 C3 C3 C3 120.001
6 11 30 C3 C3 HC 80.000
6 11 31 C3 C3 HC 160.009
7 6 17 C3 C3 C3 179.974
6 17 39 C3 C3 HC 90.000
6 17 40 C3 C3 HC 179.974
6 17 41 C3 C3 HC 90.000
10 6 17 C3 C3 C3 72.150
6 17 39 C3 C3 HC 90.000
6 17 40 C3 C3 HC 179.974
6 17 41 C3 C3 HC 90.000
11 6 17 C3 C3 C3 59.999
6 17 39 C3 C3 HC 90.000
6 17 40 C3 C3 HC 179.974
6 17 41 C3 C3 HC 90.000
12 7 8 C3 C3 C3 132.144
7 8 9 C3 C3 C3 120.001
7 8 16 C3 C3 C3 119.121
7 8 28 C3 C3 HC 59.563
27 7 8 HC C3 C3 66.073
7 8 9 C3 C3 C3 120.001
7 8 16 C3 C3 C3 119.121
7 8 28 C3 C3 HC 59.563
8 7 12 C3 C3 C3 132.144
7 12 15 C3 C3 C3 108.092
7 12 32 C3 C3 HC 83.974
7 12 33 C3 C3 HC 167.941
27 7 12 HC C3 C3 66.071
7 12 15 C3 C3 C3 108.092
7 12 32 C3 C3 HC 83.974
7 12 33 C3 C3 HC 167.941
8 7 27 C3 C3 HC 66.073
12 7 27 C3 C3 HC 66.071
16 8 9 C3 C3 C3 120.878
8 9 13 C3 C3 C3 119.998
8 9 14 C3 C3 C3 120.883
8 9 29 C3 C3 HC 59.995
28 8 9 HC C3 C3 179.565
8 9 13 C3 C3 C3 119.998
8 9 14 C3 C3 C3 120.883
8 9 29 C3 C3 HC 59.995
9 8 16 C3 C3 C3 120.878
8 16 18 C3 C3 C3 119.565
8 16 37 C3 C3 HC 160.285
8 16 38 C3 C3 HC 80.145
28 8 16 HC C3 C3 59.557
8 16 18 C3 C3 C3 119.565
8 16 37 C3 C3 HC 160.285
8 16 38 C3 C3 HC 80.145
9 8 28 C3 C3 HC 179.565
16 8 28 C3 C3 HC 59.557
14 9 13 C3 C3 C3 119.119
9 13 34 C3 C3 HC 179.974
29 9 13 HC C3 C3 60.003
9 13 34 C3 C3 HC 179.974
13 9 14 C3 C3 C3 119.119
9 14 19 C3 C3 C2 119.559
9 14 21 C3 C3 C3 60.440
9 14 22 C3 C3 C2 119.554
29 9 14 HC C3 C3 179.122
9 14 19 C3 C3 C2 119.559
9 14 21 C3 C3 C3 60.440
9 14 22 C3 C3 C2 119.554
13 9 29 C3 C3 HC 60.003
14 9 29 C3 C3 HC 179.122
20 10 15 C2 C3 C3 89.952
10 15 35 C3 C3 HC 167.938
10 15 36 C3 C3 HC 83.971
15 10 20 C3 C3 C2 89.952
10 20 24 C3 C2 C3 120.000
30 11 13 HC C3 C3 159.999
11 13 34 C3 C3 HC 60.002
31 11 13 HC C3 C3 79.990
11 13 34 C3 C3 HC 60.002
13 11 30 C3 C3 HC 159.999
31 11 30 HC C3 HC 80.009
13 11 31 C3 C3 HC 79.990
30 11 31 HC C3 HC 80.009
32 12 15 HC C3 C3 167.934
12 15 35 C3 C3 HC 83.961
12 15 36 C3 C3 HC 167.927
33 12 15 HC C3 C3 83.967
12 15 35 C3 C3 HC 83.961
12 15 36 C3 C3 HC 167.927
15 12 32 C3 C3 HC 167.934
33 12 32 HC C3 HC 83.967
15 12 33 C3 C3 HC 83.967
32 12 33 HC C3 HC 83.967
21 14 19 C3 C3 C2 179.974
14 19 23 C3 C2 C2 120.881
22 14 19 C2 C3 C2 120.887
14 19 23 C3 C2 C2 120.881
19 14 21 C2 C3 C3 179.974
14 21 44 C3 C3 HC 89.998
14 21 45 C3 C3 HC 179.974
14 21 46 C3 C3 HC 90.002
22 14 21 C2 C3 C3 59.114
14 21 44 C3 C3 HC 89.998
14 21 45 C3 C3 HC 179.974
14 21 46 C3 C3 HC 90.002
19 14 22 C2 C3 C2 120.887
14 22 25 C3 C2 C2 119.559
14 22 47 C3 C2 HC 120.227
21 14 22 C3 C3 C2 59.114
14 22 25 C3 C2 C2 119.559
14 22 47 C3 C2 HC 120.227
36 15 35 HC C3 HC 83.966
35 15 36 HC C3 HC 83.966
37 16 18 HC C3 C3 80.150
16 18 19 C3 C3 C2 119.556
16 18 42 C3 C3 HC 160.301
16 18 43 C3 C3 HC 80.155
38 16 18 HC C3 C3 160.291
16 18 19 C3 C3 C2 119.556
16 18 42 C3 C3 HC 160.301
16 18 43 C3 C3 HC 80.155
18 16 37 C3 C3 HC 80.150
38 16 37 HC C3 HC 80.140
18 16 38 C3 C3 HC 160.291
37 16 38 HC C3 HC 80.140
40 17 39 HC C3 HC 90.000
41 17 39 HC C3 HC 179.974
39 17 40 HC C3 HC 90.000
41 17 40 HC C3 HC 90.000
39 17 41 HC C3 HC 179.974
40 17 41 HC C3 HC 90.000
42 18 19 HC C3 C2 80.142
18 19 23 C3 C2 C2 119.560
43 18 19 HC C3 C2 160.288
18 19 23 C3 C2 C2 119.560
19 18 42 C2 C3 HC 80.142
43 18 42 HC C3 HC 80.146
19 18 43 C2 C3 HC 160.288
42 18 43 HC C3 HC 80.146
45 21 44 HC C3 HC 90.000
46 21 44 HC C3 HC 179.974
44 21 45 HC C3 HC 90.000
46 21 45 HC C3 HC 90.000
44 21 46 HC C3 HC 179.974
45 21 46 HC C3 HC 90.000
47 22 25 HC C2 C2 120.214
22 25 26 C2 C2 C2 119.552
22 25 53 C2 C2 HC 120.222
25 22 47 C2 C2 HC 120.214
50 23 26 HC C2 C2 120.223
26 23 50 C2 C2 HC 120.223
52 24 51 HC C3 HC 79.995
51 24 52 HC C3 HC 79.995
53 25 26 HC C2 C2 120.226
26 25 53 C2 C2 HC 120.226
TORSION ANGLES
48 1 10 6 179.974
48 1 10 15 0.026
48 1 10 20 0.026
49 2 13 9 179.974
49 2 13 11 0.026
49 2 13 34 0.026
54 4 24 20 179.974
54 4 24 51 0.026
54 4 24 52 0.026
10 6 7 8 179.974
10 6 7 12 0.026
10 6 7 27 0.026
11 6 7 8 0.026
11 6 7 12 179.974
11 6 7 27 179.974
17 6 7 8 180.000
17 6 7 12 180.000
17 6 7 27 180.000
7 6 10 1 179.974
7 6 10 15 0.026
7 6 10 20 179.974
11 6 10 1 0.026
11 6 10 15 179.974
11 6 10 20 0.026
17 6 10 1 0.026
17 6 10 15 179.974
17 6 10 20 0.026
7 6 11 13 0.026
7 6 11 30 179.974
7 6 11 31 179.974
10 6 11 13 179.974
10 6 11 30 0.026
10 6 11 31 0.026
17 6 11 13 179.974
17 6 11 30 0.026
17 6 11 31 0.026
7 6 17 39 180.000
7 6 17 40 180.000
7 6 17 41 180.000
10 6 17 39 0.026
10 6 17 40 180.000
10 6 17 41 179.974
11 6 17 39 179.974
11 6 17 40 180.000
11 6 17 41 0.026
6 7 8 9 0.026
6 7 8 16 179.974
6 7 8 28 179.974
12 7 8 9 179.974
12 7 8 16 0.026
12 7 8 28 0.026
27 7 8 9 179.974
27 7 8 16 0.026
27 7 8 28 0.026
6 7 12 15 0.026
6 7 12 32 179.974
6 7 12 33 179.974
8 7 12 15 179.974
8 7 12 32 0.026
8 7 12 33 0.026
27 7 12 15 179.974
27 7 12 32 0.026
27 7 12 33 0.026
7 8 9 13 0.026
7 8 9 14 179.974
7 8 9 29 0.026
16 8 9 13 179.974
16 8 9 14 0.026
16 8 9 29 179.974
28 8 9 13 0.026
28 8 9 14 179.974
28 8 9 29 0.026
7 8 16 18 179.974
7 8 16 37 0.026
7 8 16 38 0.026
9 8 16 18 0.026
9 8 16 37 179.974
9 8 16 38 179.974
28 8 16 18 179.974
28 8 16 37 0.026
28 8 16 38 0.026
8 9 13 2 179.974
8 9 13 11 0.026
8 9 13 34 180.000
14 9 13 2 0.026
14 9 13 11 179.974
14 9 13 34 180.000
29 9 13 2 179.974
29 9 13 11 0.026
29 9 13 34 180.000
8 9 14 19 0.026
8 9 14 21 179.974
8 9 14 22 179.974
13 9 14 19 179.974
13 9 14 21 0.026
13 9 14 22 0.026
29 9 14 19 179.974
29 9 14 21 0.026
29 9 14 22 0.026
1 10 15 12 179.974
1 10 15 35 0.026
1 10 15 36 0.026
6 10 15 12 0.026
6 10 15 35 179.974
6 10 15 36 179.974
20 10 15 12 179.974
20 10 15 35 0.026
20 10 15 36 0.026
1 10 20 3 0.026
1 10 20 24 179.974
6 10 20 3 0.026
6 10 20 24 179.974
15 10 20 3 179.974
15 10 20 24 0.026
6 11 13 2 179.974
6 11 13 9 0.026
6 11 13 34 179.974
30 11 13 2 0.026
30 11 13 9 179.974
30 11 13 34 0.026
31 11 13 2 0.026
31 11 13 9 179.974
31 11 13 34 0.026
7 12 15 10 0.026
7 12 15 35 179.974
7 12 15 36 179.974
32 12 15 10 179.974
32 12 15 35 0.026
32 12 15 36 0.026
33 12 15 10 179.974
33 12 15 35 0.026
33 12 15 36 0.026
9 14 19 18 0.026
9 14 19 23 179.974
21 14 19 18 0.026
21 14 19 23 179.974
22 14 19 18 179.974
22 14 19 23 0.026
9 14 21 44 0.026
9 14 21 45 0.026
9 14 21 46 179.974
19 14 21 44 0.026
19 14 21 45 0.026
19 14 21 46 179.974
22 14 21 44 179.974
22 14 21 45 179.974
22 14 21 46 0.026
9 14 22 25 179.974
9 14 22 47 0.026
19 14 22 25 0.026
19 14 22 47 179.974
21 14 22 25 179.974
21 14 22 47 0.026
8 16 18 19 0.026
8 16 18 42 179.974
8 16 18 43 179.974
37 16 18 19 179.974
37 16 18 42 0.026
37 16 18 43 0.026
38 16 18 19 179.974
38 16 18 42 0.026
38 16 18 43 0.026
16 18 19 14 0.026
16 18 19 23 179.974
42 18 19 14 179.974
42 18 19 23 0.026
43 18 19 14 179.974
43 18 19 23 0.026
14 19 23 26 0.026
14 19 23 50 179.974
18 19 23 26 179.974
18 19 23 50 0.026
3 20 24 4 0.026
3 20 24 51 179.974
3 20 24 52 179.974
10 20 24 4 179.974
10 20 24 51 0.026
10 20 24 52 0.026
14 22 25 26 0.026
14 22 25 53 179.974
47 22 25 26 179.974
47 22 25 53 0.026
19 23 26 5 179.974
19 23 26 25 0.026
50 23 26 5 0.026
50 23 26 25 179.974
22 25 26 5 179.974
22 25 26 23 0.026
53 25 26 5 0.026
53 25 26 23 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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