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Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy- 16,17-[(1-methylethylidene)bis(oxy)]-, (11ß,16?)- |
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ID: API-16568 CAS:3093-35-4 Supplier:APIchem SMILES:ClCC(=O)[C@]12OC(O[C@@H]2C[C@@H]2C1(CC(O)[C@@]1(F)C2CCC2=CC(=O)CCC12C)C)(C)C ChemMol.com FORMULA: C24H32ClFO5
MASS: 454.9593
EXACT MASS: 454.1922300
INTERATOMIC DISTANCES
Cl 1 F 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
F 2 5.0095 0.0000
O 3 1.7789 4.1269 0.0000
O 4 3.2090 4.8441 1.6000 0.0000
O 5 4.7815 0.7671 4.1716 5.1143 0.0000
O 6 2.0000 3.0126 1.7109 3.1718 2.8007 0.0000
O 7 9.1318 4.1295 8.0738 8.3660 4.5201 7.1399
C 8 3.2708 2.3862 1.8856 2.4767 2.6456 1.7083
C 9 4.1785 2.4952 2.6000 2.5977 2.9999 2.7078
C 10 5.0023 1.9695 3.5372 3.5821 2.6456 3.3040
C 11 2.6457 3.3644 0.9882 1.6022 3.5496 1.7320
C 12 5.0817 0.9999 3.8806 4.2780 1.7320 3.1760
C 13 4.2289 3.4894 2.4767 1.8855 3.9773 3.1787
C 14 3.3811 3.9136 1.6022 0.9882 4.2472 2.7262
C 15 3.3911 1.6778 2.4704 3.4065 1.7320 1.4454
C 16 4.3660 0.6840 3.4430 4.2056 1.0000 2.3819
C 17 6.0674 1.3006 4.9205 5.2773 2.0072 4.1158
C 18 5.9292 2.7658 4.3520 4.0659 3.5080 4.3192
C 19 2.4363 2.6763 1.5333 2.7423 2.6457 0.7103
C 20 6.8634 2.3307 5.5497 5.6351 3.0488 4.9760
C 21 6.8024 2.9037 5.3052 5.1045 3.6691 5.0621
C 22 1.7320 3.5640 0.7150 2.2075 3.5322 1.0000
C 23 2.2800 4.9521 0.9882 0.9883 5.0758 2.6985
C 24 6.3882 1.3886 5.4935 6.0844 1.7390 4.3884
C 25 5.6877 0.6868 4.8050 5.4586 1.1299 3.6885
C 26 7.4648 2.4733 6.5712 7.1017 2.7504 5.4648
C 27 7.8809 3.1096 6.6189 6.7155 3.7312 5.9534
C 28 1.0000 4.5511 0.7937 2.2342 4.4706 1.7321
C 29 2.8361 5.9337 1.9636 1.4053 6.0743 3.6555
C 30 1.6741 5.5210 1.4053 1.9637 5.5195 2.8499
C 31 8.1514 3.1645 7.0741 7.3825 3.6126 6.1653
H 32 4.9462 2.9447 3.2803 2.8965 3.5673 3.5558
H 33 5.0480 2.5817 3.4501 3.2276 3.2366 3.5220
H 34 4.8287 3.4795 3.0888 2.4423 4.0583 3.6596
H 35 4.4955 4.0978 2.7166 1.7292 4.5966 3.6666
H 36 4.0965 4.5071 2.3433 1.0865 4.9262 3.5762
H 37 2.7744 2.2581 2.0014 3.1604 2.1828 0.8326
H 38 3.3979 1.6414 2.7973 3.9121 1.4155 1.4004
H 39 3.9842 1.0688 3.2973 4.2791 0.8743 1.9853
H 40 6.3867 3.3731 4.7452 4.2655 4.1211 4.8613
H 41 5.6006 3.0592 3.9476 3.5114 3.7574 4.1364
H 42 2.0976 3.2391 0.9155 2.2006 3.2567 0.9883
H 43 1.9970 3.0128 1.6151 3.0633 2.8292 0.1120
H 44 2.8706 2.1453 2.1522 3.3115 2.0403 0.8952
H 45 7.4122 3.3192 5.9250 5.7035 4.0705 5.6470
H 46 7.0457 3.4642 5.4632 5.0774 4.2313 5.4020
H 47 5.7832 0.8223 4.9489 5.6369 1.1266 3.7833
H 48 6.4418 1.6002 5.7068 6.4335 1.6657 4.4515
H 49 5.1006 0.1243 4.1850 4.8645 0.8812 3.1066
H 50 5.5305 0.8483 4.8369 5.6575 0.7579 3.5414
H 51 6.2811 1.3026 5.4249 6.0579 1.5954 4.2811
H 52 4.5050 1.3723 4.1280 5.2346 0.6200 2.5947
H 53 7.3141 2.4352 6.5595 7.2237 2.5352 5.3243
H 54 8.0257 3.0616 7.1753 7.7218 3.2706 6.0277
H 55 8.3595 3.6877 7.0269 7.0039 4.3316 6.4628
H 56 1.5968 4.5735 0.4542 1.6169 4.5968 2.0296
H 57 1.0813 5.1595 1.1947 2.2607 5.0902 2.3452
H 58 2.2525 6.0151 1.8933 1.9649 6.0589 3.4426
H 59 1.5236 5.9313 1.8968 2.5778 5.8637 3.1060
H 60 1.1402 5.0547 1.0648 2.1494 4.9988 2.2719
H 61 3.3187 5.8577 2.1494 1.0649 6.0754 3.8569
H 62 3.2881 6.5451 2.5778 1.8969 6.6936 4.2588
H 63 2.4171 6.0724 1.9648 1.8933 6.1362 3.5524
O 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
C 8 6.1969 0.0000
C 9 5.7703 1.0000 0.0000
C 10 4.7858 1.7320 1.0000 0.0000
C 11 7.1733 0.9942 1.6118 2.5576 0.0000
C 12 4.1970 2.0000 1.7320 1.0000 2.9792 0.0000
C 13 6.5758 1.6118 0.9942 1.8228 1.6096 2.6956
C 14 7.3784 1.6095 1.6095 2.5961 0.9941 3.3000
C 15 5.7544 1.0000 1.7320 2.0000 1.8228 1.7320
C 16 4.7665 1.7320 1.9999 1.7320 2.6955 0.9999
C 17 3.1555 3.0414 2.6901 1.7760 4.0196 1.0416
C 18 4.5717 2.6798 1.7602 1.0416 3.3656 1.7761
C 19 6.7459 1.0001 2.0000 2.6458 1.1742 2.6458
C 20 2.7889 3.6766 3.0693 2.0693 4.5907 1.8001
C 21 3.6451 3.5321 2.7087 1.8001 4.3177 2.0694
C 22 7.6039 1.5487 2.4489 3.2796 1.0000 3.4519
C 23 8.7532 2.5941 3.0528 4.0487 1.6000 4.5687
C 24 2.7889 3.6913 3.5693 2.7597 4.6843 1.8377
C 25 3.4680 3.0298 3.0085 2.3088 4.0182 1.3187
C 26 1.8082 4.7501 4.5411 3.6508 5.7442 2.8242
C 27 1.8081 4.7386 4.1542 3.1543 5.6671 2.7996
C 28 8.6038 2.5077 3.3258 4.2201 1.7320 4.4479
C 29 9.6610 3.5589 3.9057 4.9048 2.5699 5.5020
C 30 9.4766 3.2820 3.9068 4.8808 2.3315 5.2811
C 31 1.0000 5.1969 4.7850 3.8083 6.1740 3.1971
H 32 5.6143 1.8474 0.8500 1.0165 2.3143 2.0086
H 33 5.2174 1.8351 0.8695 0.6200 2.4648 1.6200
H 34 6.2016 1.9966 1.1150 1.6048 2.1909 2.5790
H 35 7.0255 2.1923 1.6057 2.3525 1.9926 3.2738
H 36 7.6542 2.3519 2.0390 2.9133 1.8442 3.7671
H 37 6.3624 1.0812 2.0295 2.5068 1.5645 2.3451
H 38 5.7675 1.5967 2.3451 2.5068 2.3101 2.0295
H 39 5.1854 1.8396 2.3715 2.2899 2.6967 1.6199
H 40 4.7616 3.1852 2.2140 1.6387 3.7727 2.3902
H 41 5.1901 2.4380 1.4462 1.1174 2.9777 2.0634
H 42 7.2511 1.1767 2.0939 2.9083 0.7679 3.0875
H 43 7.1355 1.6200 2.6200 3.2380 1.6203 3.1408
H 44 6.2613 1.1766 2.0939 2.5121 1.7136 2.2884
H 45 3.2850 4.1438 3.3287 2.4124 4.9376 2.5786
H 46 4.0756 3.7896 2.8770 2.0981 4.4786 2.5712
H 47 3.4089 3.1962 3.2037 2.5127 4.1804 1.5216
H 48 2.9620 3.9855 3.9953 3.2627 4.9644 2.2911
H 49 4.0333 2.4190 2.4774 1.9070 3.4037 0.9218
H 50 3.7836 3.1843 3.3436 2.7719 4.1404 1.7745
H 51 2.9251 3.6437 3.5683 2.7916 4.6341 1.8431
H 52 5.0219 2.8292 3.3533 3.1407 3.6369 2.2900
H 53 2.2687 4.8035 4.7226 3.9039 5.7911 2.9914
H 54 1.5037 5.3640 5.1603 4.2630 6.3581 3.4443
H 55 1.9286 5.1636 4.4974 3.5075 6.0579 3.2886
H 56 8.5279 2.3379 3.0205 3.9729 1.4155 4.3343
H 57 9.1920 3.0472 3.7946 4.7275 2.1828 5.0187
H 58 9.8986 3.7097 4.2272 5.2209 2.7254 5.7042
H 59 9.9492 3.7791 4.4668 5.4253 2.8676 5.7658
H 60 9.0774 2.9241 3.6642 4.5996 2.0526 4.9001
H 61 9.4308 3.4731 3.6620 4.6468 2.5258 5.3316
H 62 10.2325 4.1655 4.4652 5.4603 3.1807 6.0913
H 63 9.9247 3.7469 4.2270 5.2241 2.7566 5.7347
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.9941 0.0000
C 15 2.5577 2.5962 0.0000
C 16 2.9792 3.2999 0.9999 0.0000
C 17 3.5939 4.2916 2.6798 1.7602 0.0000
C 18 2.1808 3.1354 3.0415 2.6901 2.0693 0.0000
C 19 2.4915 2.1426 1.0001 2.0000 3.6420 3.6421
C 20 3.8053 4.6548 3.5321 2.7087 1.0416 1.8002
C 21 3.2206 4.1647 3.6766 3.0693 1.8002 1.0416
C 22 2.6062 1.9262 1.8864 2.8839 4.4740 4.1972
C 23 2.5941 1.6000 3.3483 4.2758 5.6057 4.7064
C 24 4.5296 5.1179 3.0638 2.0647 1.0850 3.1541
C 25 3.9923 4.5071 2.3640 1.3669 1.0000 2.9038
C 26 5.4655 6.1239 4.1486 3.1492 1.8751 3.8199
C 27 4.8737 5.7373 4.5102 3.6102 1.8500 2.7916
C 28 3.2683 2.3896 2.8746 3.8744 5.4730 5.0859
C 29 3.2819 2.3316 4.3452 5.2614 6.5300 5.4573
C 30 3.5589 2.5700 3.8521 4.8371 6.3220 5.6171
C 31 5.6125 6.3944 4.7671 3.7859 2.1555 3.6752
H 32 1.0126 1.9704 2.5326 2.5932 2.7529 1.1697
H 33 1.3680 2.2697 2.3680 2.2882 2.3345 0.9027
H 34 0.6200 1.6056 2.8394 3.0650 3.3570 1.6840
H 35 0.6200 1.1149 3.1607 3.5979 4.1270 2.5111
H 36 1.0905 0.8500 3.3519 3.9452 4.6833 3.1828
H 37 2.6825 2.4829 0.6200 1.5967 3.2996 3.5371
H 38 3.1757 3.1598 0.6200 1.0813 2.8384 3.5408
H 39 3.2981 3.4487 0.8742 0.6200 2.3132 3.2821
H 40 2.4068 3.3982 3.6295 3.3100 2.5785 0.6200
H 41 1.6329 2.6162 2.9921 2.8477 2.5711 0.6199
H 42 2.3278 1.7544 1.5680 2.5558 4.1140 3.8344
H 43 3.0741 2.6144 1.4158 2.3716 4.0935 4.2474
H 44 2.7866 2.6214 0.5573 1.4956 3.2207 3.5490
H 45 3.8180 4.7728 4.2427 3.5692 2.0981 1.6388
H 46 3.2039 4.1870 4.0707 3.5630 2.4124 1.1174
H 47 4.1897 4.6905 2.4935 1.5059 1.1538 3.0992
H 48 4.9771 5.4887 3.2385 2.2740 1.6817 3.7409
H 49 3.4707 3.9250 1.7506 0.7508 1.1766 2.6743
H 50 4.3377 4.7427 2.3675 1.4525 1.6199 3.4654
H 51 4.5387 5.0981 2.9801 1.9853 1.1767 3.2374
H 52 4.2944 4.4344 1.8397 1.4158 2.6272 4.0574
H 53 5.6830 6.2630 4.0966 3.1176 2.1701 4.2107
H 54 6.0806 6.7440 4.7394 3.7427 2.4873 4.3870
H 55 5.1322 6.0413 5.0174 4.1534 2.4032 2.9757
H 56 2.8091 1.8708 2.9100 3.8895 5.3744 4.7614
H 57 3.6049 2.6558 3.4818 4.4803 6.0509 5.5446
H 58 3.7469 2.7567 4.3638 5.3320 6.7449 5.8794
H 59 4.1654 3.1807 4.2535 5.2510 6.8021 6.1955
H 60 3.4730 2.5258 3.3770 4.3743 5.9338 5.4133
H 61 2.9240 2.0527 4.3469 5.2035 6.3377 5.1015
H 62 3.7791 2.8677 4.9639 5.8750 7.1134 5.9597
H 63 3.7096 2.7254 4.4311 5.3905 6.7739 5.8572
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.4288 0.0000
C 21 4.4288 1.0417 0.0000
C 22 0.8941 5.1965 5.0789 0.0000
C 23 2.4777 6.1145 5.7200 1.7030 0.0000
C 24 4.0634 1.8499 2.7996 4.9485 6.2832 0.0000
C 25 3.3630 2.0106 2.7899 4.2499 5.6132 0.7026
C 26 5.1483 2.1554 3.1971 6.0328 7.3442 1.0849
C 27 5.4453 1.0850 1.8378 6.2407 7.1984 2.1554
C 28 1.8749 6.1787 6.0099 1.0000 1.3632 5.9383
C 29 3.4752 6.9727 6.4919 2.6747 0.9999 7.2492
C 30 2.8774 6.9222 6.6091 1.9873 1.0000 6.8938
C 31 5.7550 1.8750 2.8243 6.6086 7.7556 1.8750
H 32 2.8467 2.8289 2.2082 3.2334 3.5542 3.7685
H 33 2.8248 2.4392 1.9016 3.3180 3.8187 3.3551
H 34 2.9547 3.4130 2.7208 3.1745 3.2030 4.3640
H 35 3.0057 4.2380 3.5441 2.9831 2.6030 5.0969
H 36 2.9843 4.8744 4.2212 2.7556 2.0303 5.6046
H 37 0.4682 4.1446 4.2421 1.3496 2.9422 3.6464
H 38 1.2648 3.7860 4.0730 2.1319 3.7381 2.9980
H 39 1.7732 3.2987 3.6892 2.6627 4.2049 2.4117
H 40 4.1701 2.0980 1.1172 4.6607 4.9961 3.6570
H 41 3.4346 2.4124 1.6386 3.8798 4.2096 3.6436
H 42 0.6201 4.8255 4.7081 0.3730 1.8604 4.6175
H 43 0.6200 4.9395 5.0045 0.9015 2.6033 4.3937
H 44 0.6200 4.0881 4.2227 1.4928 3.0959 3.5314
H 45 5.0261 1.1174 0.6200 5.6919 6.3351 2.9664
H 46 4.7378 1.6388 0.6200 5.3137 5.7772 3.4196
H 47 3.4883 2.1343 2.9530 4.3792 5.7716 0.6201
H 48 4.2197 2.4639 3.4194 5.1138 6.5495 0.6200
H 49 2.7506 2.2065 2.7878 3.6345 4.9964 1.3141
H 50 3.3318 2.6231 3.4066 4.2253 5.7064 1.0365
H 51 3.9776 1.9963 2.9265 4.8665 6.2306 0.1709
H 52 2.6009 3.6688 4.2746 3.4453 5.0777 2.2798
H 53 5.0838 2.6562 3.6892 5.9774 7.3843 1.1538
H 54 5.7374 2.6638 3.6972 6.6256 7.9579 1.6818
H 55 5.9245 1.4962 1.9464 6.6904 7.5498 2.7754
H 56 1.9513 5.9959 5.7291 1.0813 0.7633 5.9436
H 57 2.4842 6.7232 6.4997 1.5968 1.2808 6.5450
H 58 3.4137 7.2837 6.8958 2.5388 1.1766 7.3730
H 59 3.2574 7.4464 7.1749 2.3673 1.6199 7.3156
H 60 2.3819 6.5992 6.3700 1.4907 1.1766 6.4388
H 61 3.5656 6.6972 6.1427 2.8569 1.1766 7.1256
H 62 4.0943 7.5224 6.9996 3.2857 1.6199 7.8524
H 63 3.4943 7.2907 6.8794 2.6296 1.1765 7.4227
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.7867 0.0000
C 27 2.6057 1.8750 0.0000
C 28 5.2378 7.0232 7.2304 0.0000
C 29 6.5876 8.3008 8.0572 2.1199 0.0000
C 30 6.2023 7.9734 7.9983 1.1356 1.1756 0.0000
C 31 2.5222 1.0850 1.0850 7.6086 8.6678 8.4767
H 32 3.3235 4.6219 3.8832 4.0455 4.2879 4.4864
H 33 2.9264 4.2034 3.5057 4.1891 4.6010 4.7181
H 34 3.8977 5.2273 4.4529 3.8780 3.8474 4.1749
H 35 4.5823 6.0021 5.2819 3.5045 3.1212 3.6010
H 36 5.0457 6.5532 5.9321 3.0967 2.4486 3.0271
H 37 2.9439 4.7305 5.1295 2.3073 3.9407 3.3368
H 38 2.3026 4.0691 4.6880 3.0558 4.7371 4.1164
H 39 1.7183 3.4821 4.1545 3.6134 5.2040 4.6494
H 40 3.4697 4.2211 2.9536 5.5046 5.6706 5.9440
H 41 3.3092 4.3813 3.4115 4.7097 4.9127 5.1503
H 42 3.9224 5.7001 5.8721 1.3605 2.8565 2.2842
H 43 3.6924 5.4729 5.9259 1.6735 3.5660 2.7819
H 44 2.8289 4.6140 5.0586 2.4389 4.0943 3.4798
H 45 3.0945 3.1508 1.5080 6.6275 7.0960 7.2281
H 46 3.3945 3.7866 2.2821 6.2020 6.4808 6.7074
H 47 0.2040 1.6817 2.6563 5.3614 6.7504 6.3417
H 48 0.9874 1.1538 2.6637 6.0821 7.5332 7.0899
H 49 0.6200 2.3984 2.9895 4.6252 5.9737 5.5828
H 50 0.6200 1.9991 3.1435 5.1842 6.6984 6.2082
H 51 0.6200 1.1838 2.3263 5.8519 7.2025 6.8218
H 52 1.7266 3.2238 4.3322 4.3188 6.0760 5.4134
H 53 1.7737 0.6200 2.4872 6.9501 8.3609 7.9485
H 54 2.3759 0.6201 2.1702 7.6117 8.9173 8.5754
H 55 3.2113 2.4337 0.6200 7.6693 8.3723 8.3864
H 56 5.2533 7.0223 7.0673 0.6200 1.6355 0.9518
H 57 5.8458 7.6294 7.7850 0.6200 1.7562 0.6150
H 58 6.6896 8.4454 8.3666 1.7483 0.7662 0.6200
H 59 6.6172 8.3996 8.5154 1.3932 1.6196 0.6199
H 60 5.7405 7.5228 7.6625 0.5398 1.7163 0.6200
H 61 6.4877 8.1530 7.7762 2.4962 0.6200 1.7163
H 62 7.1953 8.8987 8.6050 2.6707 0.6200 1.6196
H 63 6.7434 8.4915 8.3748 1.8779 0.6200 0.7662
C 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
C 31 0.0000
H 32 4.6695 0.0000
H 33 4.2648 0.4186 0.0000
H 34 5.2649 0.6057 1.0240 0.0000
H 35 6.0821 1.4127 1.8205 0.8295 0.0000
H 36 6.6968 2.0490 2.4369 1.5005 0.6937 0.0000
H 37 5.3786 2.8748 2.7843 3.0749 3.2418 3.3036
H 38 4.8059 3.1287 2.9347 3.4560 3.7756 3.9409
H 39 4.2292 3.0654 2.8034 3.4784 3.9155 4.1738
H 40 3.9341 1.4667 1.3510 1.8233 2.5980 3.2911
H 41 4.2863 0.6684 0.6262 1.0878 1.9061 2.5872
H 42 6.2543 2.8942 2.9613 2.8727 2.7530 2.6024
H 43 6.1573 3.4664 3.4414 3.5602 3.5581 3.4644
H 44 5.2814 2.9325 2.8211 3.1585 3.3553 3.4362
H 45 2.5774 2.8083 2.5165 3.2968 4.1108 4.7955
H 46 3.3277 2.2236 2.0140 2.6384 3.4250 4.1174
H 47 2.4873 3.5272 3.1304 4.1006 4.7816 5.2394
H 48 2.1701 4.2790 3.8731 4.8631 5.5633 6.0330
H 49 3.0630 2.8945 2.5233 3.4392 4.0749 4.5001
H 50 2.9035 3.7682 3.3909 4.3160 4.9456 5.3525
H 51 2.0275 3.8055 3.3955 4.3960 5.1145 5.6068
H 52 4.1501 4.0023 3.7040 4.4492 4.9128 5.1716
H 53 1.6817 4.9061 4.4899 5.5055 6.2475 6.7584
H 54 1.1539 5.2256 4.8075 5.8313 6.6123 7.1692
H 55 1.4963 4.1230 3.7763 4.6597 5.4862 6.1577
H 56 7.5282 3.6656 3.8587 3.4282 2.9756 2.5182
H 57 8.1947 4.4592 4.6422 4.2243 3.7496 3.2511
H 58 8.8993 4.7226 4.9942 4.3453 3.6862 3.0501
H 59 8.9507 5.0773 5.2939 4.7832 4.2202 3.6459
H 60 8.0796 4.3268 4.5109 4.0923 3.6215 3.1292
H 61 8.4471 3.9362 4.2808 3.4465 2.6717 1.9804
H 62 9.2425 4.7914 5.1242 4.3155 3.5476 2.8569
H 63 8.9262 4.6954 4.9781 4.3006 3.6215 2.9730
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7971 0.0000
H 39 1.3134 0.5870 0.0000
H 40 4.1001 4.1454 3.9002 0.0000
H 41 3.4085 3.5518 3.3914 0.7983 0.0000
H 42 1.0878 1.8848 2.3826 4.3079 3.5326 0.0000
H 43 0.7967 1.4196 2.0000 4.7839 4.0532 0.8769
H 44 0.1545 0.6451 1.1752 4.1220 3.4470 1.2400
H 45 4.8215 4.6052 4.1856 1.5714 2.2090 5.3204
H 46 4.6020 4.5179 4.1799 0.8294 1.5714 4.9499
H 47 3.0592 2.3876 1.8006 3.6598 3.5111 4.0586
H 48 3.7750 3.0529 2.4752 4.2602 4.2054 4.8062
H 49 2.3409 1.7454 1.1793 3.2779 2.9851 3.3041
H 50 2.8799 2.1443 1.5715 4.0477 3.8270 3.9287
H 51 3.5527 2.8855 2.2985 3.7552 3.7094 4.5411
H 52 2.1356 1.3414 1.0001 4.6754 4.2581 3.2204
H 53 4.6428 3.9255 3.3469 4.6609 4.7379 5.6643
H 54 5.3115 4.6279 4.0424 4.7561 4.9617 6.2977
H 55 5.6331 5.2346 4.7165 3.0107 3.5833 6.3188
H 56 2.4170 3.2076 3.7235 5.1322 4.3340 1.3442
H 57 2.9233 3.6756 4.2317 5.9258 5.1275 1.9411
H 58 3.8795 4.6691 5.1853 6.1536 5.3728 2.8037
H 59 3.6979 4.4487 5.0062 6.5394 5.7435 2.7038
H 60 2.8261 3.5858 4.1371 5.7934 4.9952 1.8284
H 61 4.0167 4.8004 5.2197 5.2612 4.5301 2.9658
H 62 4.5602 5.3567 5.8237 6.1336 5.3959 3.4752
H 63 3.9616 4.7546 5.2620 6.1156 5.3401 2.8796
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 5.5931 4.7944 0.0000
H 46 5.3351 4.6000 0.7983 0.0000
H 47 3.7925 2.9383 3.2328 3.5623 0.0000
H 48 4.4723 3.6444 3.5781 4.0394 0.7983 0.0000
H 49 3.1037 2.2324 3.1979 3.3524 0.7772 1.5697
H 50 3.5638 2.7454 3.7133 4.0078 0.4963 0.9114
H 51 4.2899 3.4337 3.1137 3.5462 0.4979 0.5051
H 52 2.6458 1.9818 4.6872 4.8271 1.6923 2.0857
H 53 5.3448 4.5139 3.7028 4.2947 1.6134 0.8728
H 54 6.0408 5.1906 3.5767 4.2639 2.2525 1.6135
H 55 6.4292 5.5714 1.4481 2.2430 3.2694 3.2790
H 56 1.9453 2.5646 6.3492 5.8671 5.3949 6.1484
H 57 2.2903 3.0567 7.1194 6.6539 5.9726 6.6982
H 58 3.3692 4.0268 7.5102 6.9431 6.8374 7.5992
H 59 3.0560 3.8313 7.7948 7.2933 6.7455 7.4727
H 60 2.2125 2.9619 6.9898 6.5223 5.8696 6.5997
H 61 3.7579 4.1712 6.7343 6.0830 6.6611 7.4545
H 62 4.1718 4.7136 7.5957 6.9535 7.3601 8.1451
H 63 3.4758 4.1106 7.4917 6.9114 6.8945 7.6615
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 1.2400 0.8768 0.0000
H 52 1.4912 1.2467 2.1230 0.0000
H 53 2.3879 1.7836 1.1658 2.9205 0.0000
H 54 2.9936 2.5127 1.7598 3.6946 0.7984 0.0000
H 55 3.5658 3.7590 2.9462 4.9374 3.0529 2.6446
H 56 4.6336 5.2729 5.8731 4.5264 7.0039 7.6253
H 57 5.2310 5.8020 6.4615 4.9361 7.5651 8.2210
H 58 6.0697 6.7300 7.3095 5.9824 8.4495 9.0538
H 59 6.0014 6.5766 7.2336 5.7003 8.3394 8.9928
H 60 5.1247 5.7059 6.3571 4.8570 7.4653 8.1163
H 61 5.8852 6.6547 7.0931 6.1400 8.2582 8.7727
H 62 6.5830 7.3145 7.8087 6.6952 8.9690 9.5163
H 63 6.1240 6.7986 7.3628 6.0749 8.5077 9.1020
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 7.4695 0.0000
H 57 8.2070 0.7971 0.0000
H 58 8.7246 1.4625 1.2279 0.0000
H 59 8.9220 1.4528 0.7746 0.8768 0.0000
H 60 8.0818 0.6648 0.1325 1.2401 0.8768 0.0000
H 61 8.0546 1.9289 2.2434 1.3832 2.2177 2.1788
H 62 8.9005 2.2308 2.2324 1.0474 1.9044 2.2177
H 63 8.7226 1.5486 1.3801 0.1724 1.0474 1.3832
H 61 H 62 H 63
---------------------------------
H 61 0.0000
H 62 0.8768 0.0000
H 63 1.2400 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.1172604637
F 2 -0.2380415935
O 3 -0.3320737254
O 4 -0.3426108689
O 5 -0.3885915117
O 6 -0.2929657201
O 7 -0.2926821036
C 8 0.0122144429
C 9 -0.0241448928
C 10 0.0000748949
C 11 0.1628480433
C 12 0.1491932186
C 13 -0.0195308653
C 14 0.0986491417
C 15 -0.0150155438
C 16 0.0906642947
C 17 0.0262704030
C 18 -0.0432146779
C 19 -0.0560805929
C 20 -0.0572320845
C 21 -0.0303657939
C 22 0.1824777528
C 23 0.1663244432
C 24 -0.0339032872
C 25 -0.0528040470
C 26 0.0107478730
C 27 -0.0193579036
C 28 0.0838840798
C 29 -0.0107580390
C 30 -0.0107580390
C 31 0.1561008847
H 32 0.0311533907
H 33 0.0335431133
H 34 0.0294137531
H 35 0.0294137531
H 36 0.0630504651
H 37 0.0297441848
H 38 0.0297441848
H 39 0.0625394118
H 40 0.0272025178
H 41 0.0272025178
H 42 0.0236185209
H 43 0.0236185209
H 44 0.0236185209
H 45 0.0310376948
H 46 0.0310376948
H 47 0.0278661089
H 48 0.0278661089
H 49 0.0239100101
H 50 0.0239100101
H 51 0.0239100101
H 52 0.2099115832
H 53 0.0345160477
H 54 0.0345160477
H 55 0.0652002657
H 56 0.0508689629
H 57 0.0508689629
H 58 0.0281099864
H 59 0.0281099864
H 60 0.0281099864
H 61 0.0281099864
H 62 0.0281099864
H 63 0.0281099864
BOND ANGLES
16 12 2 C3 C3 F 40.004
17 12 2 C3 C3 F 79.119
23 3 11 C3 O3 C3 108.100
3 11 14 O3 C3 C3 107.855
3 11 22 O3 C3 C2 42.151
11 3 23 C3 O3 C3 108.100
3 23 29 O3 C3 C3 161.952
3 23 30 O3 C3 C3 89.949
23 4 14 C3 O3 C3 108.100
4 14 36 O3 C3 HC 72.020
14 4 23 C3 O3 C3 108.100
4 23 29 O3 C3 C3 89.952
4 23 30 O3 C3 C3 161.955
52 5 16 HO O3 C3 120.010
5 16 39 O3 C3 HC 59.998
16 5 52 C3 O3 HO 120.010
11 8 9 C3 C3 C3 107.853
8 9 10 C3 C3 C3 119.999
8 9 13 C3 C3 C3 107.853
8 9 32 C3 C3 HC 173.921
15 8 9 C3 C3 C3 120.001
8 9 10 C3 C3 C3 119.999
8 9 13 C3 C3 C3 107.853
8 9 32 C3 C3 HC 173.921
19 8 9 C3 C3 C3 179.974
8 9 10 C3 C3 C3 119.999
8 9 13 C3 C3 C3 107.853
8 9 32 C3 C3 HC 173.921
9 8 11 C3 C3 C3 107.853
8 11 14 C3 C3 C3 108.092
8 11 22 C3 C3 C2 101.902
15 8 11 C3 C3 C3 132.146
8 11 14 C3 C3 C3 108.092
8 11 22 C3 C3 C2 101.902
19 8 11 C3 C3 C3 72.144
8 11 14 C3 C3 C3 108.092
8 11 22 C3 C3 C2 101.902
9 8 15 C3 C3 C3 120.001
8 15 16 C3 C3 C3 119.996
8 15 37 C3 C3 HC 79.997
8 15 38 C3 C3 HC 159.996
11 8 15 C3 C3 C3 132.146
8 15 16 C3 C3 C3 119.996
8 15 37 C3 C3 HC 79.997
8 15 38 C3 C3 HC 159.996
19 8 15 C3 C3 C3 60.002
8 15 16 C3 C3 C3 119.996
8 15 37 C3 C3 HC 79.997
8 15 38 C3 C3 HC 159.996
9 8 19 C3 C3 C3 179.974
8 19 42 C3 C3 HC 89.999
8 19 43 C3 C3 HC 179.974
8 19 44 C3 C3 HC 89.996
11 8 19 C3 C3 C3 72.144
8 19 42 C3 C3 HC 89.999
8 19 43 C3 C3 HC 179.974
8 19 44 C3 C3 HC 89.996
15 8 19 C3 C3 C3 60.002
8 19 42 C3 C3 HC 89.999
8 19 43 C3 C3 HC 179.974
8 19 44 C3 C3 HC 89.996
13 9 10 C3 C3 C3 132.148
9 10 12 C3 C3 C3 120.001
9 10 18 C3 C3 C3 119.113
9 10 33 C3 C3 HC 59.556
32 9 10 HC C3 C3 66.081
9 10 12 C3 C3 C3 120.001
9 10 18 C3 C3 C3 119.113
9 10 33 C3 C3 HC 59.556
10 9 13 C3 C3 C3 132.148
9 13 14 C3 C3 C3 108.095
9 13 34 C3 C3 HC 83.963
9 13 35 C3 C3 HC 167.936
32 9 13 HC C3 C3 66.068
9 13 14 C3 C3 C3 108.095
9 13 34 C3 C3 HC 83.963
9 13 35 C3 C3 HC 167.936
10 9 32 C3 C3 HC 66.081
13 9 32 C3 C3 HC 66.068
18 10 12 C3 C3 C3 120.886
10 12 2 C3 C3 F 159.999
10 12 16 C3 C3 C3 119.996
10 12 17 C3 C3 C3 120.882
33 10 12 HC C3 C3 179.556
10 12 2 C3 C3 F 159.999
10 12 16 C3 C3 C3 119.996
10 12 17 C3 C3 C3 120.882
12 10 18 C3 C3 C3 120.886
10 18 21 C3 C3 C3 119.558
10 18 40 C3 C3 HC 160.304
10 18 41 C3 C3 HC 80.158
33 10 18 HC C3 C3 59.557
10 18 21 C3 C3 C3 119.558
10 18 40 C3 C3 HC 160.304
10 18 41 C3 C3 HC 80.158
12 10 33 C3 C3 HC 179.556
18 10 33 C3 C3 HC 59.557
22 11 14 C2 C3 C3 150.006
11 14 36 C3 C3 HC 179.870
14 11 22 C3 C3 C2 150.006
11 22 28 C3 C2 C3 119.995
2 12 16 F C3 C3 40.004
12 16 39 C3 C3 HC 179.974
17 12 16 C3 C3 C3 119.123
12 16 39 C3 C3 HC 179.974
2 12 17 F C3 C3 79.119
12 17 20 C3 C3 C2 119.563
12 17 24 C3 C3 C3 119.561
12 17 25 C3 C3 C3 80.444
16 12 17 C3 C3 C3 119.123
12 17 20 C3 C3 C2 119.563
12 17 24 C3 C3 C3 119.561
12 17 25 C3 C3 C3 80.444
34 13 14 HC C3 C3 167.942
13 14 36 C3 C3 HC 72.024
35 13 14 HC C3 C3 83.969
13 14 36 C3 C3 HC 72.024
14 13 34 C3 C3 HC 167.942
35 13 34 HC C3 HC 83.973
14 13 35 C3 C3 HC 83.969
34 13 35 HC C3 HC 83.973
37 15 16 HC C3 C3 160.007
15 16 39 C3 C3 HC 59.997
38 15 16 HC C3 C3 80.009
15 16 39 C3 C3 HC 59.997
16 15 37 C3 C3 HC 160.007
38 15 37 HC C3 HC 79.999
16 15 38 C3 C3 HC 80.009
37 15 38 HC C3 HC 79.999
24 17 20 C3 C3 C2 120.876
17 20 21 C3 C2 C3 119.555
17 20 27 C3 C2 C2 120.889
25 17 20 C3 C3 C2 159.992
17 20 21 C3 C2 C3 119.555
17 20 27 C3 C2 C2 120.889
20 17 24 C2 C3 C3 120.876
17 24 26 C3 C3 C3 119.564
17 24 47 C3 C3 HC 80.143
17 24 48 C3 C3 HC 160.289
25 17 24 C3 C3 C3 39.117
17 24 26 C3 C3 C3 119.564
17 24 47 C3 C3 HC 80.143
17 24 48 C3 C3 HC 160.289
20 17 25 C2 C3 C3 159.992
17 25 49 C3 C3 HC 89.996
17 25 50 C3 C3 HC 179.974
17 25 51 C3 C3 HC 90.010
24 17 25 C3 C3 C3 39.117
17 25 49 C3 C3 HC 89.996
17 25 50 C3 C3 HC 179.974
17 25 51 C3 C3 HC 90.010
40 18 21 HC C3 C3 80.138
18 21 45 C3 C3 HC 160.298
18 21 46 C3 C3 HC 80.154
41 18 21 HC C3 C3 160.284
18 21 45 C3 C3 HC 160.298
18 21 46 C3 C3 HC 80.154
21 18 40 C3 C3 HC 80.138
41 18 40 HC C3 HC 80.146
21 18 41 C3 C3 HC 160.284
40 18 41 HC C3 HC 80.146
43 19 42 HC C3 HC 90.005
44 19 42 HC C3 HC 179.974
42 19 43 HC C3 HC 90.005
44 19 43 HC C3 HC 90.000
42 19 44 HC C3 HC 179.974
43 19 44 HC C3 HC 90.000
27 20 21 C2 C2 C3 119.556
20 21 45 C2 C3 HC 80.147
20 21 46 C2 C3 HC 160.291
21 20 27 C3 C2 C2 119.556
20 27 31 C2 C2 C2 119.556
20 27 55 C2 C2 HC 120.219
46 21 45 HC C3 HC 80.144
45 21 46 HC C3 HC 80.144
30 23 29 C3 C3 C3 72.003
23 29 61 C3 C3 HC 90.006
23 29 62 C3 C3 HC 179.974
23 29 63 C3 C3 HC 90.002
29 23 30 C3 C3 C3 72.003
23 30 58 C3 C3 HC 89.999
23 30 59 C3 C3 HC 179.974
23 30 60 C3 C3 HC 90.001
47 24 26 HC C3 C3 160.294
24 26 31 C3 C3 C2 119.560
24 26 53 C3 C3 HC 80.148
24 26 54 C3 C3 HC 160.296
48 24 26 HC C3 C3 80.147
24 26 31 C3 C3 C2 119.560
24 26 53 C3 C3 HC 80.148
24 26 54 C3 C3 HC 160.296
26 24 47 C3 C3 HC 160.294
48 24 47 HC C3 HC 80.147
26 24 48 C3 C3 HC 80.147
47 24 48 HC C3 HC 80.147
50 25 49 HC C3 HC 89.994
51 25 49 HC C3 HC 179.974
49 25 50 HC C3 HC 89.994
51 25 50 HC C3 HC 90.000
49 25 51 HC C3 HC 179.974
50 25 51 HC C3 HC 90.000
53 26 31 HC C3 C2 160.292
54 26 31 HC C3 C2 80.145
31 26 53 C2 C3 HC 160.292
54 26 53 HC C3 HC 80.147
31 26 54 C2 C3 HC 80.145
53 26 54 HC C3 HC 80.147
55 27 31 HC C2 C2 120.225
31 27 55 C2 C2 HC 120.225
57 28 56 HC C3 HC 80.002
56 28 57 HC C3 HC 80.002
62 29 61 HC C3 HC 89.992
63 29 61 HC C3 HC 179.974
61 29 62 HC C3 HC 89.992
63 29 62 HC C3 HC 90.000
61 29 63 HC C3 HC 179.974
62 29 63 HC C3 HC 90.000
59 30 58 HC C3 HC 90.002
60 30 58 HC C3 HC 179.974
58 30 59 HC C3 HC 90.002
60 30 59 HC C3 HC 89.998
58 30 60 HC C3 HC 179.974
59 30 60 HC C3 HC 89.998
TORSION ANGLES
23 3 11 8 179.974
23 3 11 14 0.026
23 3 11 22 179.974
11 3 23 4 0.026
11 3 23 29 179.974
11 3 23 30 179.974
23 4 14 11 0.026
23 4 14 13 179.974
23 4 14 36 179.974
14 4 23 3 0.026
14 4 23 29 179.974
14 4 23 30 179.974
52 5 16 12 179.974
52 5 16 15 0.026
52 5 16 39 0.026
11 8 9 10 179.974
11 8 9 13 0.026
11 8 9 32 0.026
15 8 9 10 0.026
15 8 9 13 179.974
15 8 9 32 179.974
19 8 9 10 179.974
19 8 9 13 0.026
19 8 9 32 0.026
9 8 11 3 179.974
9 8 11 14 0.026
9 8 11 22 179.974
15 8 11 3 0.026
15 8 11 14 179.974
15 8 11 22 0.026
19 8 11 3 0.026
19 8 11 14 179.974
19 8 11 22 0.026
9 8 15 16 0.026
9 8 15 37 179.974
9 8 15 38 179.974
11 8 15 16 179.974
11 8 15 37 0.026
11 8 15 38 0.026
19 8 15 16 179.974
19 8 15 37 0.026
19 8 15 38 0.026
9 8 19 42 0.026
9 8 19 43 179.974
9 8 19 44 179.974
11 8 19 42 0.026
11 8 19 43 179.974
11 8 19 44 179.974
15 8 19 42 179.974
15 8 19 43 0.026
15 8 19 44 0.026
8 9 10 12 0.026
8 9 10 18 179.974
8 9 10 33 179.974
13 9 10 12 179.974
13 9 10 18 0.026
13 9 10 33 0.026
32 9 10 12 179.974
32 9 10 18 0.026
32 9 10 33 0.026
8 9 13 14 0.026
8 9 13 34 179.974
8 9 13 35 179.974
10 9 13 14 179.974
10 9 13 34 0.026
10 9 13 35 0.026
32 9 13 14 179.974
32 9 13 34 0.026
32 9 13 35 0.026
9 10 12 2 0.026
9 10 12 16 0.026
9 10 12 17 179.974
18 10 12 2 179.974
18 10 12 16 179.974
18 10 12 17 0.026
33 10 12 2 0.026
33 10 12 16 0.026
33 10 12 17 179.974
9 10 18 21 179.974
9 10 18 40 0.026
9 10 18 41 0.026
12 10 18 21 0.026
12 10 18 40 179.974
12 10 18 41 179.974
33 10 18 21 179.974
33 10 18 40 0.026
33 10 18 41 0.026
3 11 14 4 0.026
3 11 14 13 179.974
3 11 14 36 0.026
8 11 14 4 179.974
8 11 14 13 0.026
8 11 14 36 179.974
22 11 14 4 0.026
22 11 14 13 179.974
22 11 14 36 0.026
3 11 22 6 179.974
3 11 22 28 0.026
8 11 22 6 0.026
8 11 22 28 179.974
14 11 22 6 179.974
14 11 22 28 0.026
2 12 16 5 0.026
2 12 16 15 179.974
2 12 16 39 0.026
10 12 16 5 179.974
10 12 16 15 0.026
10 12 16 39 179.974
17 12 16 5 0.026
17 12 16 15 179.974
17 12 16 39 0.026
2 12 17 20 179.974
2 12 17 24 0.026
2 12 17 25 0.026
10 12 17 20 0.026
10 12 17 24 179.974
10 12 17 25 179.974
16 12 17 20 179.974
16 12 17 24 0.026
16 12 17 25 0.026
9 13 14 4 179.974
9 13 14 11 0.026
9 13 14 36 179.974
34 13 14 4 0.026
34 13 14 11 179.974
34 13 14 36 0.026
35 13 14 4 0.026
35 13 14 11 179.974
35 13 14 36 0.026
8 15 16 5 179.974
8 15 16 12 0.026
8 15 16 39 179.974
37 15 16 5 0.026
37 15 16 12 179.974
37 15 16 39 0.026
38 15 16 5 0.026
38 15 16 12 179.974
38 15 16 39 0.026
12 17 20 21 0.026
12 17 20 27 179.974
24 17 20 21 179.974
24 17 20 27 0.026
25 17 20 21 179.974
25 17 20 27 0.026
12 17 24 26 179.974
12 17 24 47 0.026
12 17 24 48 0.026
20 17 24 26 0.026
20 17 24 47 179.974
20 17 24 48 179.974
25 17 24 26 179.974
25 17 24 47 0.026
25 17 24 48 0.026
12 17 25 49 0.026
12 17 25 50 0.026
12 17 25 51 179.974
20 17 25 49 179.974
20 17 25 50 179.974
20 17 25 51 0.026
24 17 25 49 179.974
24 17 25 50 179.974
24 17 25 51 0.026
10 18 21 20 0.026
10 18 21 45 179.974
10 18 21 46 179.974
40 18 21 20 179.974
40 18 21 45 0.026
40 18 21 46 0.026
41 18 21 20 179.974
41 18 21 45 0.026
41 18 21 46 0.026
17 20 21 18 0.026
17 20 21 45 179.974
17 20 21 46 179.974
27 20 21 18 179.974
27 20 21 45 0.026
27 20 21 46 0.026
17 20 27 31 0.026
17 20 27 55 179.974
21 20 27 31 179.974
21 20 27 55 0.026
6 22 28 1 0.026
6 22 28 56 179.974
6 22 28 57 179.974
11 22 28 1 179.974
11 22 28 56 0.026
11 22 28 57 0.026
3 23 29 61 179.974
3 23 29 62 179.974
3 23 29 63 0.026
4 23 29 61 0.026
4 23 29 62 0.026
4 23 29 63 179.974
30 23 29 61 179.974
30 23 29 62 179.974
30 23 29 63 0.026
3 23 30 58 179.974
3 23 30 59 0.026
3 23 30 60 0.026
4 23 30 58 0.026
4 23 30 59 179.974
4 23 30 60 179.974
29 23 30 58 0.026
29 23 30 59 179.974
29 23 30 60 179.974
17 24 26 31 0.026
17 24 26 53 179.974
17 24 26 54 179.974
47 24 26 31 179.974
47 24 26 53 0.026
47 24 26 54 0.026
48 24 26 31 179.974
48 24 26 53 0.026
48 24 26 54 0.026
24 26 31 7 179.974
24 26 31 27 0.026
53 26 31 7 0.026
53 26 31 27 179.974
54 26 31 7 0.026
54 26 31 27 179.974
20 27 31 7 179.974
20 27 31 26 0.026
55 27 31 7 0.026
55 27 31 26 179.974
CHIRAL ATOMS
C 8 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: clockwise
C 12 is chiral: clockwise
C 14 is chiral: clockwise
C 16 is chiral: counterclockwise
C 17 is chiral: counterclockwise
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