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Epitiostanol |
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ID: API-45582 CAS:2363-58-8 Supplier:APIchem SMILES:S1C2CC3(C4C(C5C(CC4)(C(O)CC5)C)CCC3CC12)C ChemMol.com FORMULA: C19H30OS
MASS: 306.5059
EXACT MASS: 306.2017366
INTERATOMIC DISTANCES
S 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
S 1 0.0000
O 2 7.4344 0.0000
C 3 2.7484 4.8504 0.0000
C 4 3.7060 3.8559 1.0000 0.0000
C 5 4.4627 3.5808 1.7320 1.0000 0.0000
C 6 5.4386 2.6485 2.6902 1.7761 1.0416 0.0000
C 7 2.7484 5.4899 1.0000 1.7320 2.0000 3.0415
C 8 5.7313 1.8133 3.0693 2.0694 1.8001 1.0416
C 9 2.0837 5.3556 1.0416 1.7603 2.6798 3.5361
C 10 4.0973 3.3538 1.7602 1.0416 1.7760 2.0693
C 11 4.4627 4.4085 2.0000 1.7320 1.0000 1.7602
C 12 1.0421 6.3946 1.8001 2.7087 3.5321 4.4685
C 13 3.7061 5.3003 1.7320 2.0000 1.7320 2.6798
C 14 1.0421 6.9123 2.0693 3.0693 3.6766 4.6974
C 15 5.1389 2.3279 2.7087 1.8001 2.0693 1.8002
C 16 2.0837 6.5090 1.7760 2.6902 3.0415 4.0829
C 17 6.3644 2.6453 3.6298 2.7775 1.9019 1.0355
C 18 6.7650 1.0000 4.0852 3.0870 2.6620 1.6788
C 19 3.0909 4.3490 1.0000 1.0000 2.0000 2.6877
C 20 7.1056 1.8133 4.3595 3.4127 2.7053 1.6765
C 21 6.1666 1.3237 3.6822 2.7215 2.7114 2.0417
H 22 3.1653 4.2691 0.9280 0.8499 1.8499 2.5489
H 23 3.6993 4.3822 1.0828 0.9341 0.8500 1.8915
H 24 5.4272 3.3790 2.7433 2.0372 1.0467 0.8499
H 25 3.0269 6.1058 1.8500 2.5022 2.5298 3.5356
H 26 2.6761 4.7967 1.1173 1.4462 2.4379 3.1707
H 27 2.0721 5.5416 1.6387 2.2140 3.1852 3.9622
H 28 4.2419 3.3938 2.2140 1.6387 2.3901 2.5785
H 29 3.5176 3.9633 1.4462 1.1173 2.0633 2.5711
H 30 4.7712 4.8281 2.5069 2.3451 1.5967 2.2029
H 31 5.0605 4.0353 2.5069 2.0296 1.0813 1.4308
H 32 1.3472 6.5087 2.3480 3.0989 4.0263 4.8707
H 33 3.4965 5.9187 2.0296 2.5068 2.3451 3.2996
H 34 4.2325 5.4868 2.3452 2.5069 2.0295 2.8384
H 35 1.3473 7.6817 2.8338 3.8259 4.3276 5.3658
H 36 5.7250 1.8295 3.3288 2.4124 2.5786 2.0981
H 37 5.0650 2.6224 2.8770 2.0981 2.5712 2.4124
H 38 2.0721 7.1224 2.3902 3.3101 3.6294 4.6685
H 39 2.6762 6.5502 2.0634 2.8477 2.9920 4.0140
H 40 6.0735 3.2429 3.3915 2.6550 1.6820 1.1496
H 41 6.8727 2.9449 4.1623 3.3542 2.4317 1.6469
H 42 7.5988 0.9748 4.8985 3.9056 3.3882 2.3569
H 43 3.6455 3.7937 1.1766 0.5572 1.4955 2.0813
H 44 3.4349 4.1301 1.6200 1.4158 2.3716 2.8670
H 45 2.5665 4.9197 1.1766 1.5679 2.5558 3.2991
H 46 7.4807 2.3303 4.7350 3.8325 3.0247 2.0572
H 47 7.6527 1.5693 4.9152 3.9479 3.2963 2.2574
H 48 6.7103 0.7274 4.1489 3.1611 2.9764 2.1337
H 49 6.4994 1.3432 4.1386 3.2168 3.3022 2.6617
H 50 5.6385 1.9349 3.2667 2.3640 2.5714 2.1337
H 51 8.0350 0.6200 5.4231 4.4245 4.0744 3.0923
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.6766 0.0000
C 9 1.7760 3.6862 0.0000
C 10 2.6798 1.8002 2.0136 0.0000
C 11 1.7320 2.7087 3.0415 2.6901 0.0000
C 12 2.0693 4.7050 1.0417 3.0553 3.6766 0.0000
C 13 1.0000 3.5321 2.6902 3.0414 1.0000 3.0692
C 14 1.8001 5.1385 1.8002 3.6862 3.5321 1.0416
C 15 3.5321 1.0417 3.0552 1.0416 3.0693 4.0969
C 16 1.0416 4.6974 2.0694 3.5360 2.6798 1.8001
C 17 3.8130 1.6787 4.5329 3.0904 2.2318 5.4276
C 18 4.6265 1.0354 4.7213 2.8061 3.4355 5.7401
C 19 2.0000 2.7063 1.0077 1.0078 2.6457 2.0491
C 20 4.6942 1.6764 5.1559 3.4302 3.2170 6.1209
C 21 4.4334 1.0001 4.0829 2.0694 3.6672 5.1245
H 22 1.9235 2.6006 1.0907 0.9540 2.5022 2.1259
H 23 1.1500 2.5750 2.1196 1.9718 0.9341 2.8312
H 24 2.8012 1.8891 3.7203 2.6538 1.1903 4.5365
H 25 0.8501 4.3055 2.5491 3.4948 1.9235 2.6007
H 26 2.0633 3.1862 0.6200 1.4430 2.9920 1.6387
H 27 2.3901 3.9738 0.6200 2.2017 3.6295 1.1173
H 28 3.1852 2.0980 2.2017 0.6200 3.3100 3.2139
H 29 2.4379 2.4124 1.4430 0.6199 2.8477 2.4779
H 30 2.0296 3.2096 3.5409 3.3101 0.6200 4.0730
H 31 2.3451 2.4601 3.5372 2.8551 0.6200 4.2421
H 32 2.8338 4.9358 1.3469 3.1703 4.3276 0.8501
H 33 1.0813 4.1446 2.8552 3.5371 1.5967 3.0207
H 34 1.5968 3.7860 3.3103 3.5408 1.0813 3.6572
H 35 2.3480 5.8885 2.6502 4.5087 4.0262 1.8288
H 36 4.1438 1.1174 3.6441 1.6388 3.5692 4.6838
H 37 3.7896 1.6388 3.0086 1.1174 3.5630 4.0325
H 38 1.6387 5.3098 2.5786 4.1483 3.1852 2.0980
H 39 1.1174 4.7412 2.5712 3.7904 2.4379 2.4124
H 40 3.4258 2.0612 4.3614 3.1707 1.7501 5.1855
H 41 4.2499 2.2588 5.0978 3.7089 2.5788 5.9621
H 42 5.3816 1.8798 5.5647 3.6557 4.0555 6.5785
H 43 2.0938 2.1029 1.5838 0.5883 2.2883 2.6106
H 44 2.6200 2.6511 1.4061 0.8536 3.1408 2.4078
H 45 2.0938 3.3158 0.5399 1.5665 3.0874 1.5334
H 46 4.9613 2.2574 5.5915 3.9615 3.3679 6.5227
H 47 5.2926 2.0571 5.6681 3.8553 3.8364 6.6538
H 48 4.8271 1.1766 4.6302 2.6265 3.8660 5.6699
H 49 4.9462 1.6201 4.4255 2.4357 4.2710 5.4610
H 50 4.0960 1.1767 3.5594 1.5603 3.5663 4.5980
H 51 6.0223 2.3600 5.9600 3.9647 4.8435 6.9970
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.7087 0.0000
C 15 3.6766 4.7050 0.0000
C 16 1.7603 1.0416 4.4685 0.0000
C 17 3.2314 5.5569 2.6620 4.8341 0.0000
C 18 4.3545 6.1532 1.9019 5.6613 1.6764 0.0000
C 19 2.6457 2.7062 2.0491 2.6876 3.7164 3.7380
C 20 4.2080 6.3736 2.7053 5.7319 1.0354 1.0354
C 21 4.4272 5.7107 1.0283 5.4117 2.5567 1.1989
H 22 2.5297 2.7343 1.9877 2.6577 3.5754 3.6347
H 23 1.0828 2.8587 2.6051 2.1915 2.6984 3.4920
H 24 2.1892 4.5733 2.5982 3.8085 1.0426 2.3808
H 25 0.9280 1.9877 4.2887 0.9541 4.1501 5.1903
H 26 2.8477 2.4124 2.4778 2.5711 4.1960 4.2148
H 27 3.3101 2.0981 3.2138 2.5786 4.9827 4.9975
H 28 3.6294 3.9739 1.1172 3.9621 3.5669 3.0176
H 29 2.9920 3.1863 1.6386 3.1707 3.6058 3.4246
H 30 1.0813 3.7861 3.6571 2.8385 2.4371 3.8352
H 31 1.5967 4.1446 3.0207 3.2997 1.6730 3.0404
H 32 3.8259 1.8288 4.1809 2.6501 5.8757 5.9625
H 33 0.6200 2.4601 4.2421 1.4309 3.8240 4.9745
H 34 0.6201 3.2097 4.0730 2.2030 3.1976 4.5085
H 35 3.0989 0.8500 5.5149 1.3469 6.1609 6.8865
H 36 4.2427 5.3181 0.6200 5.0875 2.7885 1.6433
H 37 4.0707 4.7539 0.6200 4.6521 3.2804 2.3910
H 38 2.2140 1.1173 5.0877 0.6200 5.3811 6.2653
H 39 1.4462 1.6387 4.6477 0.6200 4.6593 5.6530
H 40 2.7416 5.2090 2.9401 4.4165 0.6200 2.2573
H 41 3.5671 6.0262 3.2653 5.2452 0.6200 2.0571
H 42 5.0188 6.9607 2.7322 6.4222 1.9938 0.8501
H 43 2.5120 3.1528 1.5542 2.9523 3.1145 3.1377
H 44 3.2380 3.1960 1.8048 3.2789 3.9001 3.6459
H 45 2.9083 2.3401 2.5982 2.5494 4.3233 4.3437
H 46 4.3676 6.6957 3.2963 5.9837 1.1496 1.6469
H 47 4.8261 6.9489 3.0247 6.3325 1.6468 1.1496
H 48 4.7082 6.2039 1.6016 5.8339 2.3872 0.7744
H 49 5.0021 6.1208 1.4299 5.8964 3.1378 1.6335
H 50 4.2191 5.2443 0.5641 5.0304 2.8536 1.7447
H 51 5.7700 7.4902 2.9443 7.0509 2.9035 1.4158
C 19 C 20 C 21 H 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.2396 0.0000
C 21 3.0760 2.2028 0.0000
H 22 0.1502 4.1140 3.0100 0.0000
H 23 1.7385 3.5491 3.4063 1.6008 0.0000
H 24 3.0339 2.0341 2.8885 2.8846 1.7284 0.0000
H 25 2.8500 5.1116 5.1357 2.7719 1.7348 3.1076
H 26 0.4893 4.7289 3.5055 0.6219 2.0614 3.4814
H 27 1.2876 5.5271 4.2333 1.4174 2.6989 4.2319
H 28 1.2877 3.7734 2.0702 1.3044 2.5727 3.2290
H 29 0.4894 4.0197 2.6648 0.5194 1.9991 3.0453
H 30 3.2326 3.4667 4.1922 3.0923 1.4964 1.4666
H 31 3.0115 2.6903 3.4552 2.8623 1.4255 0.6707
H 32 2.2352 6.4668 5.1978 2.3543 3.4288 5.0648
H 33 3.0115 4.8135 5.0258 2.9143 1.6376 2.7854
H 34 3.2326 4.2181 4.7331 3.1100 1.5731 2.1909
H 35 3.5423 7.0319 6.5088 3.5621 3.4834 5.1440
H 36 2.6439 2.5935 0.5125 2.5920 3.1849 2.9417
H 37 2.0477 3.2708 1.3108 2.0305 2.9879 3.1929
H 38 3.2772 6.3027 6.0315 3.2562 2.7818 4.3453
H 39 3.0441 5.6109 5.5347 2.9880 2.1681 3.6175
H 40 3.6426 1.6469 3.0168 3.4948 2.3742 0.6491
H 41 4.3113 1.1496 3.0724 4.1681 3.1779 1.4529
H 42 4.5856 0.9974 1.9067 4.4804 4.2347 2.9124
H 43 0.6201 3.6196 2.5593 0.4999 1.4737 2.4926
H 44 0.6201 4.2825 2.8153 0.7121 2.2746 3.3541
H 45 0.6200 4.8596 3.6251 0.7511 2.1545 3.6006
H 46 4.7145 0.6200 2.8226 4.5819 3.8398 2.1858
H 47 4.7229 0.6200 2.3333 4.6049 4.1443 2.6541
H 48 3.6230 1.8057 0.6200 3.5450 3.7442 2.9360
H 49 3.4339 2.6688 0.6200 3.3896 3.9611 3.5083
H 50 2.5622 2.6856 0.6200 2.5143 3.1551 2.9724
H 51 4.9549 1.9414 1.9437 4.8712 4.8972 3.7519
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 2.8972 0.0000
H 27 3.1426 0.7983 0.0000
H 28 4.0209 1.5831 2.2165 0.0000
H 29 3.2844 0.8432 1.5831 0.7983 0.0000
H 30 1.9560 3.5517 4.1455 3.9300 3.4573 0.0000
H 31 2.5248 3.4085 4.1002 3.4658 3.1293 0.7970
H 32 3.4310 1.7501 0.9687 3.1630 2.5518 4.7790
H 33 0.4776 3.1293 3.4659 4.1001 3.4085 1.5278
H 34 1.2643 3.4574 3.9301 4.1454 3.5518 0.7847
H 35 2.2305 3.2615 2.9256 4.8171 4.0260 4.1699
H 36 4.8880 3.0521 3.7590 1.5714 2.2090 4.1327
H 37 4.5922 2.3952 3.0459 0.8294 1.5714 4.1678
H 38 1.3044 3.1219 3.0274 4.5594 3.7640 3.2603
H 39 0.5194 3.0089 3.1220 4.2760 3.5074 2.4698
H 40 3.6692 4.1010 4.8623 3.7109 3.6143 1.8631
H 41 4.4951 4.7863 5.5668 4.1864 4.2175 2.6489
H 42 5.8905 5.0638 5.8474 3.8493 4.2745 4.3752
H 43 2.9153 1.1094 1.9076 1.1220 0.5703 2.9022
H 44 3.4701 0.7864 1.4232 0.8070 0.3093 3.7465
H 45 2.9181 0.1307 0.6677 1.6811 0.9605 3.6393
H 46 5.2906 5.2026 5.9993 4.3418 4.5328 3.5115
H 47 5.7270 5.2101 6.0054 4.1306 4.4627 4.0828
H 48 5.4777 4.0694 4.8148 2.6791 3.2360 4.3364
H 49 5.6779 3.8233 4.4996 2.2844 2.9834 4.8050
H 50 4.8491 2.9639 3.6644 1.4705 2.1212 4.1368
H 51 6.6039 5.4074 6.1570 4.0139 4.5769 5.2174
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 4.8542 0.0000
H 33 2.1652 3.8349 0.0000
H 34 1.5278 4.4306 0.7971 0.0000
H 35 4.6462 2.5173 2.6983 3.4934 0.0000
H 36 3.4433 4.7188 4.8215 4.6052 6.1317 0.0000
H 37 3.5759 3.9900 4.6020 4.5179 5.5889 0.7983
H 38 3.7995 2.9256 1.7555 2.5525 0.9687 5.7069
H 39 3.0425 3.2615 0.9573 1.7542 1.7501 5.2575
H 40 1.1465 5.7073 3.3101 2.6393 5.7586 3.1741
H 41 1.9704 6.4441 4.1272 3.4326 6.5864 3.3503
H 42 3.5826 6.8120 5.6357 5.0992 7.6751 2.4002
H 43 2.5590 2.8524 2.9788 3.0440 3.9608 2.1713
H 44 3.4351 2.3833 3.6253 3.8110 4.0439 2.3363
H 45 3.5154 1.6202 3.1675 3.5217 3.1901 3.1678
H 46 2.7861 6.9212 4.9503 4.2893 7.3093 3.2105
H 47 3.3093 6.9579 5.4327 4.8370 7.6230 2.7922
H 48 3.5610 5.7823 5.3212 4.9468 6.9827 1.1324
H 49 4.0734 5.4468 5.5922 5.3300 6.9380 0.8099
H 50 3.4590 4.6225 4.7927 4.5937 6.0612 0.1078
H 51 4.4204 7.1247 6.3901 5.9109 8.2478 2.4488
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 5.2628 0.0000
H 39 4.9035 0.7983 0.0000
H 40 3.5565 4.9345 4.1859 0.0000
H 41 3.8810 5.7637 5.0126 0.8295 0.0000
H 42 3.1812 7.0164 6.3709 2.6137 2.1390 0.0000
H 43 1.7050 3.5667 3.2027 3.0780 3.7166 3.9822
H 44 1.6324 3.8551 3.6574 3.9202 4.5139 4.4936
H 45 2.4995 3.0867 3.0073 4.2227 4.9123 5.1929
H 46 3.8739 6.5295 5.8025 1.6501 0.9051 1.4036
H 47 3.5371 6.9086 6.2240 2.2481 1.6501 0.6007
H 48 1.9307 6.4507 5.9056 2.9282 2.8169 1.3253
H 49 1.4570 6.5160 6.0575 3.6212 3.6238 2.1685
H 50 0.6908 5.6493 5.2114 3.2243 3.4223 2.5066
H 51 3.2400 7.6598 7.0624 3.5212 3.0875 0.9497
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8769 0.0000
H 45 1.2400 0.8769 0.0000
H 46 4.0971 4.8073 5.3325 0.0000
H 47 4.1058 4.7076 5.3407 0.8295 0.0000
H 48 3.0735 3.4054 4.1923 2.4092 1.8114 0.0000
H 49 2.9790 3.0801 3.9341 3.2789 2.6832 0.8768
H 50 2.1030 2.2413 3.0783 3.3014 2.8941 1.2400
H 51 4.3905 4.7479 5.5312 2.3362 1.5095 1.3427
H 49 H 50 H 51
---------------------------------
H 49 0.0000
H 50 0.8769 0.0000
H 51 1.9161 2.5539 0.0000
ATOMIC CHARGES
S 1 -0.1517837018
O 2 -0.3912386790
C 3 -0.0250840748
C 4 -0.0322242408
C 5 -0.0342844383
C 6 -0.0301061282
C 7 -0.0342980912
C 8 -0.0030046248
C 9 -0.0341755426
C 10 -0.0488626815
C 11 -0.0494035740
C 12 0.0178947311
C 13 -0.0494037399
C 14 0.0176610877
C 15 -0.0447346390
C 16 -0.0367703267
C 17 -0.0470223161
C 18 0.0608711742
C 19 -0.0590122433
C 20 -0.0260556008
C 21 -0.0569455891
H 22 0.0308874978
H 23 0.0306457353
H 24 0.0309600042
H 25 0.0306457358
H 26 0.0281576974
H 27 0.0281576974
H 28 0.0268374229
H 29 0.0268374229
H 30 0.0268198050
H 31 0.0268198050
H 32 0.0423036979
H 33 0.0268198425
H 34 0.0268198425
H 35 0.0422951208
H 36 0.0271494019
H 37 0.0271494019
H 38 0.0278985701
H 39 0.0278985701
H 40 0.0268999702
H 41 0.0268999702
H 42 0.0598603747
H 43 0.0235247020
H 44 0.0235247020
H 45 0.0235247020
H 46 0.0290291949
H 47 0.0290291949
H 48 0.0235957029
H 49 0.0235957029
H 50 0.0235957029
H 51 0.2098000479
BOND ANGLES
14 1 12 C3 S3 C3 59.972
1 12 14 S3 C3 C3 60.016
1 12 32 S3 C3 HC 90.207
12 1 14 C3 S3 C3 59.972
1 14 16 S3 C3 C3 179.565
1 14 35 S3 C3 HC 90.218
51 2 18 HO O3 C3 119.996
2 18 20 O3 C3 C3 125.949
2 18 42 O3 C3 HC 62.975
18 2 51 C3 O3 HO 119.996
7 3 4 C3 C3 C3 119.999
3 4 5 C3 C3 C3 120.001
3 4 10 C3 C3 C3 119.118
3 4 22 C3 C3 HC 59.561
9 3 4 C3 C3 C3 119.115
3 4 5 C3 C3 C3 120.001
3 4 10 C3 C3 C3 119.118
3 4 22 C3 C3 HC 59.561
19 3 4 C3 C3 C3 60.001
3 4 5 C3 C3 C3 120.001
3 4 10 C3 C3 C3 119.118
3 4 22 C3 C3 HC 59.561
4 3 7 C3 C3 C3 119.999
3 7 13 C3 C3 C3 120.001
3 7 16 C3 C3 C3 120.885
3 7 25 C3 C3 HC 179.559
9 3 7 C3 C3 C3 120.886
3 7 13 C3 C3 C3 120.001
3 7 16 C3 C3 C3 120.885
3 7 25 C3 C3 HC 179.559
19 3 7 C3 C3 C3 179.974
3 7 13 C3 C3 C3 120.001
3 7 16 C3 C3 C3 120.885
3 7 25 C3 C3 HC 179.559
4 3 9 C3 C3 C3 119.115
3 9 12 C3 C3 C3 119.552
3 9 26 C3 C3 HC 80.148
3 9 27 C3 C3 HC 160.299
7 3 9 C3 C3 C3 120.886
3 9 12 C3 C3 C3 119.552
3 9 26 C3 C3 HC 80.148
3 9 27 C3 C3 HC 160.299
19 3 9 C3 C3 C3 59.114
3 9 12 C3 C3 C3 119.552
3 9 26 C3 C3 HC 80.148
3 9 27 C3 C3 HC 160.299
4 3 19 C3 C3 C3 60.001
3 19 43 C3 C3 HC 89.996
3 19 44 C3 C3 HC 179.974
3 19 45 C3 C3 HC 89.999
7 3 19 C3 C3 C3 179.974
3 19 43 C3 C3 HC 89.996
3 19 44 C3 C3 HC 179.974
3 19 45 C3 C3 HC 89.999
9 3 19 C3 C3 C3 59.114
3 19 43 C3 C3 HC 89.996
3 19 44 C3 C3 HC 179.974
3 19 45 C3 C3 HC 89.999
10 4 5 C3 C3 C3 120.882
4 5 6 C3 C3 C3 120.886
4 5 11 C3 C3 C3 120.001
4 5 23 C3 C3 HC 59.999
22 4 5 HC C3 C3 179.562
4 5 6 C3 C3 C3 120.886
4 5 11 C3 C3 C3 120.001
4 5 23 C3 C3 HC 59.999
5 4 10 C3 C3 C3 120.882
4 10 15 C3 C3 C3 119.563
4 10 28 C3 C3 HC 160.299
4 10 29 C3 C3 HC 80.153
22 4 10 HC C3 C3 59.557
4 10 15 C3 C3 C3 119.563
4 10 28 C3 C3 HC 160.299
4 10 29 C3 C3 HC 80.153
5 4 22 C3 C3 HC 179.562
10 4 22 C3 C3 HC 59.557
11 5 6 C3 C3 C3 119.113
5 6 8 C3 C3 C3 119.558
5 6 17 C3 C3 C3 132.599
5 6 24 C3 C3 HC 66.299
23 5 6 HC C3 C3 179.114
5 6 8 C3 C3 C3 119.558
5 6 17 C3 C3 C3 132.599
5 6 24 C3 C3 HC 66.299
6 5 11 C3 C3 C3 119.113
5 11 13 C3 C3 C3 119.999
5 11 30 C3 C3 HC 159.996
5 11 31 C3 C3 HC 80.006
23 5 11 HC C3 C3 60.001
5 11 13 C3 C3 C3 119.999
5 11 30 C3 C3 HC 159.996
5 11 31 C3 C3 HC 80.006
6 5 23 C3 C3 HC 179.114
11 5 23 C3 C3 HC 60.001
17 6 8 C3 C3 C3 107.843
6 8 15 C3 C3 C3 119.555
6 8 18 C3 C3 C3 107.856
6 8 21 C3 C3 C3 179.974
24 6 8 HC C3 C3 174.143
6 8 15 C3 C3 C3 119.555
6 8 18 C3 C3 C3 107.856
6 8 21 C3 C3 C3 179.974
8 6 17 C3 C3 C3 107.843
6 17 20 C3 C3 C3 108.106
6 17 40 C3 C3 HC 83.961
6 17 41 C3 C3 HC 167.927
24 6 17 HC C3 C3 66.300
6 17 20 C3 C3 C3 108.106
6 17 40 C3 C3 HC 83.961
6 17 41 C3 C3 HC 167.927
8 6 24 C3 C3 HC 174.143
17 6 24 C3 C3 HC 66.300
16 7 13 C3 C3 C3 119.114
7 13 33 C3 C3 HC 80.006
7 13 34 C3 C3 HC 159.999
25 7 13 HC C3 C3 59.559
7 13 33 C3 C3 HC 80.006
7 13 34 C3 C3 HC 159.999
13 7 16 C3 C3 C3 119.114
7 16 38 C3 C3 HC 160.298
7 16 39 C3 C3 HC 80.153
25 7 16 HC C3 C3 59.556
7 16 38 C3 C3 HC 160.298
7 16 39 C3 C3 HC 80.153
13 7 25 C3 C3 HC 59.559
16 7 25 C3 C3 HC 59.556
18 8 15 C3 C3 C3 132.589
8 15 36 C3 C3 HC 80.147
8 15 37 C3 C3 HC 160.291
21 8 15 C3 C3 C3 60.438
8 15 36 C3 C3 HC 80.147
8 15 37 C3 C3 HC 160.291
15 8 18 C3 C3 C3 132.589
8 18 20 C3 C3 C3 108.101
8 18 42 C3 C3 HC 171.074
21 8 18 C3 C3 C3 72.151
8 18 20 C3 C3 C3 108.101
8 18 42 C3 C3 HC 171.074
15 8 21 C3 C3 C3 60.438
8 21 48 C3 C3 HC 89.993
8 21 49 C3 C3 HC 179.974
8 21 50 C3 C3 HC 89.999
18 8 21 C3 C3 C3 72.151
8 21 48 C3 C3 HC 89.993
8 21 49 C3 C3 HC 179.974
8 21 50 C3 C3 HC 89.999
26 9 12 HC C3 C3 160.300
9 12 14 C3 C3 C3 119.564
9 12 32 C3 C3 HC 90.213
27 9 12 HC C3 C3 80.149
9 12 14 C3 C3 C3 119.564
9 12 32 C3 C3 HC 90.213
12 9 26 C3 C3 HC 160.300
27 9 26 HC C3 HC 80.151
12 9 27 C3 C3 HC 80.149
26 9 27 HC C3 HC 80.151
28 10 15 HC C3 C3 80.138
10 15 36 C3 C3 HC 160.298
10 15 37 C3 C3 HC 80.154
29 10 15 HC C3 C3 160.284
10 15 36 C3 C3 HC 160.298
10 15 37 C3 C3 HC 80.154
15 10 28 C3 C3 HC 80.138
29 10 28 HC C3 HC 80.146
15 10 29 C3 C3 HC 160.284
28 10 29 HC C3 HC 80.146
30 11 13 HC C3 C3 80.006
11 13 33 C3 C3 HC 159.993
11 13 34 C3 C3 HC 80.001
31 11 13 HC C3 C3 159.996
11 13 33 C3 C3 HC 159.993
11 13 34 C3 C3 HC 80.001
13 11 30 C3 C3 HC 80.006
31 11 30 HC C3 HC 79.990
13 11 31 C3 C3 HC 159.996
30 11 31 HC C3 HC 79.990
32 12 14 HC C3 C3 150.223
12 14 16 C3 C3 C3 119.553
12 14 35 C3 C3 HC 150.231
14 12 32 C3 C3 HC 150.223
34 13 33 HC C3 HC 79.993
33 13 34 HC C3 HC 79.993
35 14 16 HC C3 C3 90.216
14 16 38 C3 C3 HC 80.142
14 16 39 C3 C3 HC 160.287
16 14 35 C3 C3 HC 90.216
37 15 36 HC C3 HC 80.144
36 15 37 HC C3 HC 80.144
39 16 38 HC C3 HC 80.144
38 16 39 HC C3 HC 80.144
40 17 20 HC C3 C3 167.933
17 20 46 C3 C3 HC 83.969
17 20 47 C3 C3 HC 167.935
41 17 20 HC C3 C3 83.967
17 20 46 C3 C3 HC 83.969
17 20 47 C3 C3 HC 167.935
20 17 40 C3 C3 HC 167.933
41 17 40 HC C3 HC 83.966
20 17 41 C3 C3 HC 83.967
40 17 41 HC C3 HC 83.966
42 18 20 HC C3 C3 62.973
18 20 46 C3 C3 HC 167.936
18 20 47 C3 C3 HC 83.970
20 18 42 C3 C3 HC 62.973
44 19 43 HC C3 HC 90.000
45 19 43 HC C3 HC 179.974
43 19 44 HC C3 HC 90.000
45 19 44 HC C3 HC 90.005
43 19 45 HC C3 HC 179.974
44 19 45 HC C3 HC 90.005
47 20 46 HC C3 HC 83.966
46 20 47 HC C3 HC 83.966
49 21 48 HC C3 HC 90.000
50 21 48 HC C3 HC 179.974
48 21 49 HC C3 HC 90.000
50 21 49 HC C3 HC 90.008
48 21 50 HC C3 HC 179.974
49 21 50 HC C3 HC 90.008
TORSION ANGLES
14 1 12 9 0.026
14 1 12 14 0.026
14 1 12 32 179.974
12 1 14 12 0.026
12 1 14 16 0.026
12 1 14 35 179.974
51 2 18 8 179.974
51 2 18 20 0.026
51 2 18 42 0.026
7 3 4 5 0.026
7 3 4 10 179.974
7 3 4 22 179.974
9 3 4 5 179.974
9 3 4 10 0.026
9 3 4 22 0.026
19 3 4 5 179.974
19 3 4 10 0.026
19 3 4 22 0.026
4 3 7 13 0.026
4 3 7 16 179.974
4 3 7 25 0.026
9 3 7 13 179.974
9 3 7 16 0.026
9 3 7 25 179.974
19 3 7 13 0.026
19 3 7 16 179.974
19 3 7 25 0.026
4 3 9 12 179.974
4 3 9 26 0.026
4 3 9 27 0.026
7 3 9 12 0.026
7 3 9 26 179.974
7 3 9 27 179.974
19 3 9 12 179.974
19 3 9 26 0.026
19 3 9 27 0.026
4 3 19 43 0.026
4 3 19 44 0.026
4 3 19 45 179.974
7 3 19 43 0.026
7 3 19 44 0.026
7 3 19 45 179.974
9 3 19 43 179.974
9 3 19 44 179.974
9 3 19 45 0.026
3 4 5 6 179.974
3 4 5 11 0.026
3 4 5 23 0.026
10 4 5 6 0.026
10 4 5 11 179.974
10 4 5 23 179.974
22 4 5 6 179.974
22 4 5 11 0.026
22 4 5 23 0.026
3 4 10 15 179.974
3 4 10 28 0.026
3 4 10 29 0.026
5 4 10 15 0.026
5 4 10 28 179.974
5 4 10 29 179.974
22 4 10 15 179.974
22 4 10 28 0.026
22 4 10 29 0.026
4 5 6 8 0.026
4 5 6 17 179.974
4 5 6 24 179.974
11 5 6 8 179.974
11 5 6 17 0.026
11 5 6 24 0.026
23 5 6 8 179.974
23 5 6 17 0.026
23 5 6 24 0.026
4 5 11 13 0.026
4 5 11 30 179.974
4 5 11 31 179.974
6 5 11 13 179.974
6 5 11 30 0.026
6 5 11 31 0.026
23 5 11 13 0.026
23 5 11 30 179.974
23 5 11 31 179.974
5 6 8 15 0.026
5 6 8 18 179.974
5 6 8 21 0.026
17 6 8 15 179.974
17 6 8 18 0.026
17 6 8 21 179.974
24 6 8 15 179.974
24 6 8 18 0.026
24 6 8 21 179.974
5 6 17 20 179.974
5 6 17 40 0.026
5 6 17 41 0.026
8 6 17 20 0.026
8 6 17 40 179.974
8 6 17 41 179.974
24 6 17 20 179.974
24 6 17 40 0.026
24 6 17 41 0.026
3 7 13 11 0.026
3 7 13 33 179.974
3 7 13 34 179.974
16 7 13 11 179.974
16 7 13 33 0.026
16 7 13 34 0.026
25 7 13 11 179.974
25 7 13 33 0.026
25 7 13 34 0.026
3 7 16 14 0.026
3 7 16 38 179.974
3 7 16 39 179.974
13 7 16 14 179.974
13 7 16 38 0.026
13 7 16 39 0.026
25 7 16 14 179.974
25 7 16 38 0.026
25 7 16 39 0.026
6 8 15 10 0.026
6 8 15 36 179.974
6 8 15 37 179.974
18 8 15 10 179.974
18 8 15 36 0.026
18 8 15 37 0.026
21 8 15 10 179.974
21 8 15 36 0.026
21 8 15 37 0.026
6 8 18 2 179.974
6 8 18 20 0.026
6 8 18 42 0.026
15 8 18 2 0.026
15 8 18 20 179.974
15 8 18 42 179.974
21 8 18 2 0.026
21 8 18 20 179.974
21 8 18 42 179.974
6 8 21 48 179.974
6 8 21 49 179.974
6 8 21 50 0.026
15 8 21 48 179.974
15 8 21 49 179.974
15 8 21 50 0.026
18 8 21 48 0.026
18 8 21 49 0.026
18 8 21 50 179.974
3 9 12 1 0.026
3 9 12 14 0.026
3 9 12 32 179.974
26 9 12 1 179.974
26 9 12 14 179.974
26 9 12 32 0.026
27 9 12 1 179.974
27 9 12 14 179.974
27 9 12 32 0.026
4 10 15 8 0.026
4 10 15 36 179.974
4 10 15 37 179.974
28 10 15 8 179.974
28 10 15 36 0.026
28 10 15 37 0.026
29 10 15 8 179.974
29 10 15 36 0.026
29 10 15 37 0.026
5 11 13 7 0.026
5 11 13 33 179.974
5 11 13 34 179.974
30 11 13 7 179.974
30 11 13 33 0.026
30 11 13 34 0.026
31 11 13 7 179.974
31 11 13 33 0.026
31 11 13 34 0.026
1 12 14 1 0.026
1 12 14 16 179.974
1 12 14 35 0.026
9 12 14 1 179.974
9 12 14 16 0.026
9 12 14 35 179.974
32 12 14 1 0.026
32 12 14 16 179.974
32 12 14 35 0.026
1 14 16 7 0.026
1 14 16 38 179.974
1 14 16 39 179.974
12 14 16 7 0.026
12 14 16 38 179.974
12 14 16 39 179.974
35 14 16 7 179.974
35 14 16 38 0.026
35 14 16 39 0.026
6 17 20 18 0.026
6 17 20 46 179.974
6 17 20 47 179.974
40 17 20 18 179.974
40 17 20 46 0.026
40 17 20 47 0.026
41 17 20 18 179.974
41 17 20 46 0.026
41 17 20 47 0.026
2 18 20 17 179.974
2 18 20 46 0.026
2 18 20 47 0.026
8 18 20 17 0.026
8 18 20 46 179.974
8 18 20 47 179.974
42 18 20 17 179.974
42 18 20 46 0.026
42 18 20 47 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 18 is chiral: counterclockwise
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