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Methoxydienone |
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ID: API-45538 CAS:2322-77-2 Supplier:APIchem SMILES:O=C1[C@@]2([C@H]([C@H]3[C@H](CC2)C2=C(CC3)CC(=CC2)OC)CC1)CC ChemMol.com FORMULA: C20H28O2
MASS: 300.4351
EXACT MASS: 300.2089301
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.9232 0.0000
C 3 2.5818 5.7704 0.0000
C 4 1.7763 6.1969 1.0000 0.0000
C 5 3.4782 4.7858 1.0000 1.7320 0.0000
C 6 3.7443 4.1970 1.7321 2.0000 1.0001 0.0000
C 7 2.2532 5.7544 1.7320 1.0000 2.0000 1.7321
C 8 3.2419 4.7665 2.0000 1.7321 1.7321 1.0000
C 9 2.5787 6.5758 0.9941 1.6117 1.8227 2.6956
C 10 4.3421 4.5717 1.7603 2.6799 1.0416 1.7760
C 11 1.0000 7.1733 1.6117 0.9941 2.5575 2.9792
C 12 1.7763 7.3784 1.6094 1.6094 2.5961 3.3000
C 13 1.2825 6.7459 2.0000 1.0000 2.6457 2.6458
C 14 4.7782 3.1554 2.6903 3.0416 1.7761 1.0417
C 15 5.2660 3.6451 2.7088 3.5322 1.8002 2.0694
C 16 5.4528 2.7889 3.0693 3.6767 2.0694 1.8002
C 17 5.3028 2.7889 3.5694 3.6913 2.7597 1.8377
C 18 2.1370 6.4201 2.6457 1.7320 3.0000 2.6458
C 19 6.5116 1.8082 4.1543 4.7386 3.1543 2.7996
C 20 6.3848 1.8081 4.5413 4.7502 3.6509 2.8242
C 21 6.9250 0.9999 4.7851 5.1970 3.8084 3.1971
C 22 8.4222 1.0000 6.4461 6.7565 5.4923 4.7829
H 23 3.3128 5.6143 0.8500 1.8474 1.0163 2.0085
H 24 3.4629 5.3869 0.9280 1.9235 0.8499 1.8500
H 25 2.9026 5.0469 1.0829 1.1501 0.9341 0.8500
H 26 1.7470 6.3624 2.0295 1.0812 2.5068 2.3451
H 27 2.5370 5.7674 2.3451 1.5968 2.5068 2.0295
H 28 3.2709 5.0108 2.5068 2.0295 2.3451 1.5967
H 29 3.8490 4.2398 2.5069 2.3452 2.0296 1.0812
H 30 3.1769 6.2017 1.1149 1.9965 1.6048 2.5790
H 31 2.8781 7.0255 1.6056 2.1923 2.3524 3.2738
H 32 4.7673 4.7616 2.2140 3.1852 1.6387 2.3901
H 33 3.9742 5.1902 1.4462 2.4379 1.1173 2.0634
H 34 2.2906 7.6870 1.9925 2.1908 2.9160 3.7238
H 35 1.5282 7.9576 2.1908 1.9925 3.1878 3.8335
H 36 0.7412 7.1836 1.9884 1.0812 2.8113 3.0115
H 37 1.0950 7.2732 2.5913 1.5967 3.2657 3.2325
H 38 5.8839 3.2850 3.3288 4.1438 2.4124 2.5786
H 39 5.4586 4.0756 2.8771 3.7897 2.0981 2.5712
H 40 4.7447 3.4089 3.2038 3.1964 2.5128 1.5216
H 41 5.4907 2.9620 3.9954 3.9855 3.2628 2.2911
H 42 1.9742 7.0212 3.0874 2.1114 3.5505 3.2567
H 43 2.7171 6.2899 3.1408 2.2901 3.3533 2.8292
H 44 2.4504 5.8230 2.2884 1.5200 2.4825 2.0403
H 45 7.1258 1.5038 4.7423 5.3514 3.7439 3.4194
H 46 6.5590 2.2686 4.0929 4.7848 3.1089 2.9530
H 47 6.7517 1.9285 5.0525 5.1804 4.1983 3.3216
H 48 7.9090 1.1765 6.0308 6.2768 5.1050 4.3331
H 49 8.7746 1.6200 6.9046 7.1517 5.9725 5.2098
H 50 8.9490 1.1766 6.8921 7.2575 5.9194 5.2673
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0001 0.0000
C 9 2.5575 2.9792 0.0000
C 10 3.0415 2.6902 2.1808 0.0000
C 11 1.8227 2.6956 1.6094 3.3656 0.0000
C 12 2.5961 3.3000 0.9940 3.1355 0.9940 0.0000
C 13 1.0000 2.0000 2.4914 3.6421 1.1742 2.1425
C 14 2.6800 1.7604 3.5940 2.0693 4.0197 4.2917
C 15 3.6767 3.0693 3.2206 1.0416 4.3177 4.1648
C 16 3.5322 2.7088 3.8053 1.8001 4.5907 4.6549
C 17 3.0639 2.0646 4.5296 3.1541 4.6843 5.1179
C 18 1.0000 1.7321 3.3392 4.0415 2.1709 3.1209
C 19 4.5103 3.6103 4.8737 2.7916 5.6671 5.7373
C 20 4.1487 3.1492 5.4655 3.8200 5.7443 6.1240
C 21 4.7673 3.7859 5.6126 3.6752 6.1740 6.3944
C 22 6.1937 5.1936 7.3101 5.4072 7.7481 8.0521
H 23 2.5325 2.5932 1.0126 1.1697 2.3142 1.9705
H 24 2.5297 2.5022 1.2365 0.9541 2.4693 2.1814
H 25 1.0828 0.9341 2.0748 1.9719 2.1321 2.5269
H 26 0.6199 1.5968 2.6824 3.5371 1.5645 2.4828
H 27 0.6200 1.0812 3.1756 3.5408 2.3102 3.1597
H 28 1.0813 0.6200 3.4519 3.3101 2.9036 3.6387
H 29 1.5969 0.6200 3.5000 2.8551 3.3147 3.8923
H 30 2.8393 3.0651 0.6200 1.6842 2.1907 1.6056
H 31 3.1606 3.5980 0.6201 2.5112 1.9925 1.1150
H 32 3.6295 3.3101 2.4069 0.6200 3.7726 3.3982
H 33 2.9920 2.8477 1.6329 0.6201 2.9775 2.6162
H 34 3.1878 3.8335 1.1149 3.2735 1.6056 0.6200
H 35 2.9160 3.7238 1.6056 3.7553 1.1149 0.6200
H 36 1.5278 2.5069 2.2225 3.7315 0.6767 1.6684
H 37 1.5278 2.5068 2.9792 4.2586 1.4738 2.4645
H 38 4.2428 3.5693 3.8181 1.6387 4.9376 4.7729
H 39 4.0707 3.5631 3.2040 1.1174 4.4786 4.1871
H 40 2.4937 1.5058 4.1897 3.0992 4.1805 4.6906
H 41 3.2386 2.2739 4.9771 3.7409 4.9644 5.4887
H 42 1.5679 2.3521 3.6637 4.5878 2.2928 3.2843
H 43 1.4158 1.8397 3.9013 4.3865 2.7901 3.7333
H 44 0.5573 1.1121 3.1059 3.5197 2.2220 3.0760
H 45 5.1297 4.2238 5.4264 3.2986 6.2722 6.3119
H 46 4.6851 3.8552 4.7117 2.5516 5.6644 5.6265
H 47 4.4993 3.5131 5.9982 4.4232 6.1713 6.6124
H 48 5.6669 4.6693 6.9276 5.1224 7.2707 7.6265
H 49 6.5283 5.5331 7.7950 5.9507 8.1458 8.5020
H 50 6.7363 5.7371 7.7234 5.7450 8.2444 8.5015
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.6421 0.0000
C 15 4.4288 1.8001 0.0000
C 16 4.4289 1.0416 1.0416 0.0000
C 17 4.0634 1.0850 2.7996 1.8500 0.0000
C 18 1.0000 3.4923 4.6536 4.4242 3.6432 0.0000
C 19 5.4453 1.8499 1.8377 1.0850 2.1555 5.3422
C 20 5.1484 1.8750 3.1972 2.1555 1.0850 4.7067
C 21 5.7550 2.1555 2.8243 1.8751 1.8751 5.4625
C 22 7.1936 3.7623 4.5391 3.6071 3.1316 6.7424
H 23 2.8466 2.7529 2.2082 2.8288 3.7684 3.4791
H 24 2.9220 2.5490 1.9877 2.6007 3.5780 3.4983
H 25 1.8635 1.8916 2.6052 2.5750 2.5991 2.0791
H 26 0.4682 3.2997 4.2421 4.1446 3.6464 0.6592
H 27 1.2648 2.8385 4.0730 3.7860 2.9979 0.6593
H 28 1.9884 2.2030 3.6572 3.2097 2.2286 1.4156
H 29 2.5914 1.4309 3.0207 2.4601 1.4836 2.1830
H 30 2.9546 3.3572 2.7210 3.4131 4.3641 3.7155
H 31 3.0057 4.1271 3.5442 4.2380 5.0969 3.9010
H 32 4.1701 2.5785 1.1172 2.0980 3.6570 4.6278
H 33 3.4345 2.5712 1.6387 2.4124 3.6436 3.9755
H 34 2.7621 4.6705 4.3151 4.9200 5.5597 3.7405
H 35 2.2673 4.8460 4.7835 5.2540 5.6253 3.2671
H 36 0.6200 4.0418 4.6106 4.7404 4.5646 1.5968
H 37 0.6200 4.2061 5.0479 5.0257 4.5467 1.0812
H 38 5.0261 2.0981 0.6200 1.1173 2.9664 5.2050
H 39 4.7377 2.4124 0.6200 1.6387 3.4195 5.0651
H 40 3.4884 1.1539 2.9530 2.1344 0.6200 3.0283
H 41 4.2197 1.6817 3.4194 2.4641 0.6200 3.6619
H 42 1.1766 4.1122 5.2435 5.0409 4.2375 0.6200
H 43 1.6200 3.5408 4.8915 4.5334 3.5027 0.6201
H 44 1.1766 2.8723 4.0728 3.8085 3.0592 0.6200
H 45 6.0651 2.4640 2.2911 1.6817 2.6638 5.9550
H 46 5.5711 2.1343 1.5217 1.1539 2.6562 5.5760
H 47 5.4905 2.4336 3.8171 2.7755 1.4963 4.9551
H 48 6.6651 3.3416 4.3279 3.3382 2.6062 6.1758
H 49 7.5247 4.2145 5.1131 4.1545 3.4740 7.0066
H 50 7.7357 4.2323 4.8213 3.9557 3.6865 7.3176
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.8751 0.0000
C 21 1.0851 1.0850 0.0000
C 22 2.7276 2.0474 1.7320 0.0000
H 23 3.8831 4.6219 4.6695 6.3860 0.0000
H 24 3.6542 4.4130 4.4443 6.1628 0.2289 0.0000
H 25 3.6155 3.6329 4.0470 5.6193 1.6711 1.6009
H 26 5.1295 4.7305 5.3787 6.7778 2.8747 2.9142
H 27 4.6879 4.0691 4.8059 6.1110 3.1285 3.1099
H 28 4.0302 3.2916 4.0634 5.3301 3.1672 3.0923
H 29 3.2385 2.5660 3.2796 4.6134 2.9894 2.8623
H 30 4.4530 5.2274 5.2650 6.9853 0.6059 0.8233
H 31 5.2819 6.0021 6.0821 7.7971 1.4127 1.6390
H 32 2.9536 4.2212 3.9342 5.6543 1.4667 1.3044
H 33 3.4116 4.3814 4.2864 6.0177 0.6683 0.5194
H 34 5.9885 6.5312 6.7194 8.4083 2.1163 2.3436
H 35 6.3381 6.6533 6.9685 8.6080 2.5904 2.8012
H 36 5.7906 5.6457 6.1859 7.6817 2.7866 2.9067
H 37 6.0275 5.6289 6.2902 7.6760 3.4300 3.5182
H 38 1.5080 3.1509 2.5774 4.2309 2.8083 2.5920
H 39 2.2820 3.7866 3.3277 5.0095 2.2237 2.0306
H 40 2.6563 1.6817 2.4873 3.7263 3.5272 3.3598
H 41 2.6638 1.1539 2.1702 3.1054 4.2789 4.1003
H 42 5.9621 5.2907 6.0701 7.3167 3.9355 3.9794
H 43 5.3716 4.5231 5.3673 6.5241 3.9483 3.9417
H 44 4.7223 4.1333 4.8579 6.1768 3.0804 3.0675
H 45 0.6200 2.1702 1.1539 2.4948 4.4245 4.1962
H 46 0.6200 2.4873 1.6817 3.2381 3.7015 3.4755
H 47 2.4337 0.6200 1.4963 1.8444 5.1862 4.9824
H 48 2.5971 1.5279 1.5200 0.6200 6.0373 5.8192
H 49 3.3210 2.4016 2.2900 0.6200 6.8939 6.6738
H 50 2.9838 2.6111 2.1114 0.6200 6.7736 6.5472
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 1.6375 0.0000
H 27 1.5730 0.7971 0.0000
H 28 1.4963 1.5278 0.7846 0.0000
H 29 1.4255 2.1653 1.5278 0.7971 0.0000
H 30 2.1310 3.0748 3.4559 3.6040 3.5129 0.0000
H 31 2.6885 3.2418 3.7756 4.0711 4.1121 0.8294
H 32 2.5728 4.1001 4.1454 3.9300 3.4658 1.8234
H 33 1.9991 3.4084 3.5517 3.4573 3.1293 1.0879
H 34 3.0060 3.1005 3.7640 4.2101 4.4079 1.6106
H 35 3.0266 2.6771 3.4236 3.9911 4.3335 2.2066
H 36 2.1758 1.0813 1.8770 2.5734 3.1180 2.7652
H 37 2.4728 0.9116 1.5968 2.3767 3.0633 3.4878
H 38 3.1849 4.8215 4.6052 4.1328 3.4433 3.2969
H 39 2.9879 4.6019 4.5179 4.1678 3.5759 2.6385
H 40 2.1670 3.0592 2.3876 1.6127 0.8971 4.1007
H 41 2.9650 3.7749 3.0528 2.2688 1.6542 4.8632
H 42 2.6487 1.0657 1.2767 2.0104 2.7913 4.1039
H 43 2.4195 1.2540 0.8465 1.3414 2.1356 4.2375
H 44 1.5486 0.7086 0.0894 0.8572 1.5836 3.3966
H 45 4.2328 5.7491 5.2993 4.6298 3.8349 4.9782
H 46 3.7103 5.2961 4.9348 4.3350 3.5643 4.2357
H 47 4.0953 5.0532 4.3433 3.5588 2.9027 5.7899
H 48 5.1539 6.2397 5.5531 4.7693 4.0754 6.6418
H 49 6.0304 7.0941 6.3936 5.6090 4.9333 7.4970
H 50 6.1123 7.3289 6.6798 5.9027 5.1698 7.3651
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.5980 0.0000
H 33 1.9060 0.7983 0.0000
H 34 0.8638 3.4279 2.6951 0.0000
H 35 1.6106 4.0124 3.2340 0.8294 0.0000
H 36 2.6540 4.2021 3.4258 2.2737 1.6913 0.0000
H 37 3.4402 4.7796 4.0341 3.0660 2.4384 0.7971
H 38 4.1108 1.5714 2.2091 4.9017 5.3924 5.2237
H 39 3.4250 0.8295 1.5716 4.2479 4.8053 4.8474
H 40 4.7817 3.6599 3.5111 5.1700 5.1662 4.0119
H 41 5.5633 4.2602 4.2055 5.9668 5.9613 4.7655
H 42 4.1820 5.1594 4.4740 3.8984 3.3150 1.6343
H 43 4.4784 4.9918 4.3925 4.3521 3.8871 2.2129
H 44 3.7034 4.1211 3.5158 3.6816 3.3357 1.7880
H 45 5.8072 3.3812 3.9142 6.5388 6.9177 6.4069
H 46 5.0619 2.5918 3.1587 5.8172 6.2398 5.8588
H 47 6.5498 4.8363 4.9745 7.0449 7.1215 6.0194
H 48 7.4394 5.4275 5.7192 8.0115 8.1666 7.1708
H 49 8.2999 6.2241 6.5548 8.8826 9.0433 8.0376
H 50 8.1861 5.9374 6.3627 8.8308 9.0703 8.2078
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 5.6438 0.0000
H 39 5.3567 0.7982 0.0000
H 40 3.9514 3.2328 3.5623 0.0000
H 41 4.6444 3.5782 4.0394 0.7982 0.0000
H 42 0.8923 5.8040 5.6349 3.6193 4.2210 0.0000
H 43 1.6309 5.4065 5.3525 2.8837 3.4188 0.8769
H 44 1.5200 4.6114 4.5085 2.4516 3.1259 1.2399
H 45 6.6475 1.8377 2.6359 3.2053 3.1136 6.5748
H 46 6.1723 1.0396 1.8377 3.0951 3.2053 6.1935
H 47 5.9314 3.7622 4.4061 2.0075 1.2932 5.5120
H 48 7.1302 4.0970 4.8455 3.1805 2.5211 6.7414
H 49 7.9785 4.8283 5.6000 4.0365 3.3447 7.5607
H 50 8.2322 4.4479 5.2422 4.2922 3.7014 7.8988
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 5.9703 5.3353 0.0000
H 46 5.6684 4.9592 0.7982 0.0000
H 47 4.7000 4.4151 2.6446 3.0529 0.0000
H 48 5.9370 5.6217 2.5074 3.1697 1.2404 0.0000
H 49 6.7401 6.4645 3.1121 3.8471 2.0516 0.8768
H 50 7.1168 6.7433 2.6324 3.4195 2.4563 1.2400
H 49 H 50
----------------------
H 49 0.0000
H 50 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2968107013
O 2 -0.4993501888
C 3 -0.0249331536
C 4 0.0318542460
C 5 -0.0304842894
C 6 -0.0161968569
C 7 -0.0398544875
C 8 -0.0453328279
C 9 -0.0423467328
C 10 -0.0456781361
C 11 0.1397242432
C 12 0.0066767019
C 13 -0.0432430078
C 14 -0.0626957945
C 15 -0.0307836138
C 16 -0.0624822796
C 17 -0.0095975608
C 18 -0.0643764311
C 19 0.0260158389
C 20 -0.0421657296
C 21 0.0976603285
C 22 0.0783236194
H 23 0.0313120627
H 24 0.0309528854
H 25 0.0348543967
H 26 0.0274902192
H 27 0.0274902192
H 28 0.0271338886
H 29 0.0271338886
H 30 0.0272292749
H 31 0.0272292749
H 32 0.0271225500
H 33 0.0271225500
H 34 0.0341806916
H 35 0.0341806916
H 36 0.0272076716
H 37 0.0272076716
H 38 0.0310266344
H 39 0.0310266344
H 40 0.0353602560
H 41 0.0353602560
H 42 0.0230050378
H 43 0.0230050378
H 44 0.0230050378
H 45 0.0388483455
H 46 0.0388483455
H 47 0.0608102136
H 48 0.0659776926
H 49 0.0659776926
H 50 0.0659776926
BOND ANGLES
22 2 21 C3 O2 C2 120.004
21 2 22 C2 O2 C3 120.004
2 22 48 O2 C3 HC 89.994
2 22 49 O2 C3 HC 179.974
2 22 50 O2 C3 HC 90.006
5 3 4 C3 C3 C3 120.001
3 4 7 C3 C3 C3 120.001
3 4 11 C3 C3 C2 107.850
3 4 13 C3 C3 C3 179.974
9 3 4 C3 C3 C3 107.850
3 4 7 C3 C3 C3 120.001
3 4 11 C3 C3 C2 107.850
3 4 13 C3 C3 C3 179.974
23 3 4 HC C3 C3 173.929
3 4 7 C3 C3 C3 120.001
3 4 11 C3 C3 C2 107.850
3 4 13 C3 C3 C3 179.974
4 3 5 C3 C3 C3 120.001
3 5 6 C3 C3 C3 120.001
3 5 10 C3 C3 C3 119.121
3 5 24 C3 C3 HC 59.561
9 3 5 C3 C3 C3 132.149
3 5 6 C3 C3 C3 120.001
3 5 10 C3 C3 C3 119.121
3 5 24 C3 C3 HC 59.561
23 3 5 HC C3 C3 66.071
3 5 6 C3 C3 C3 120.001
3 5 10 C3 C3 C3 119.121
3 5 24 C3 C3 HC 59.561
4 3 9 C3 C3 C3 107.850
3 9 12 C3 C3 C3 108.101
3 9 30 C3 C3 HC 83.968
3 9 31 C3 C3 HC 167.927
5 3 9 C3 C3 C3 132.149
3 9 12 C3 C3 C3 108.101
3 9 30 C3 C3 HC 83.968
3 9 31 C3 C3 HC 167.927
23 3 9 HC C3 C3 66.079
3 9 12 C3 C3 C3 108.101
3 9 30 C3 C3 HC 83.968
3 9 31 C3 C3 HC 167.927
4 3 23 C3 C3 HC 173.929
5 3 23 C3 C3 HC 66.071
9 3 23 C3 C3 HC 66.079
11 4 7 C2 C3 C3 132.149
4 7 8 C3 C3 C3 120.001
4 7 26 C3 C3 HC 80.000
4 7 27 C3 C3 HC 160.009
13 4 7 C3 C3 C3 59.999
4 7 8 C3 C3 C3 120.001
4 7 26 C3 C3 HC 80.000
4 7 27 C3 C3 HC 160.009
7 4 11 C3 C3 C2 132.149
4 11 12 C3 C2 C3 108.101
13 4 11 C3 C3 C2 72.150
4 11 12 C3 C2 C3 108.101
7 4 13 C3 C3 C3 59.999
4 13 18 C3 C3 C3 120.001
4 13 36 C3 C3 HC 79.997
4 13 37 C3 C3 HC 160.004
11 4 13 C2 C3 C3 72.150
4 13 18 C3 C3 C3 120.001
4 13 36 C3 C3 HC 79.997
4 13 37 C3 C3 HC 160.004
10 5 6 C3 C3 C3 120.878
5 6 8 C3 C3 C3 119.998
5 6 14 C3 C3 C2 120.883
5 6 25 C3 C3 HC 59.999
24 5 6 HC C3 C3 179.562
5 6 8 C3 C3 C3 119.998
5 6 14 C3 C3 C2 120.883
5 6 25 C3 C3 HC 59.999
6 5 10 C3 C3 C3 120.878
5 10 15 C3 C3 C3 119.565
5 10 32 C3 C3 HC 160.294
5 10 33 C3 C3 HC 80.145
24 5 10 HC C3 C3 59.560
5 10 15 C3 C3 C3 119.565
5 10 32 C3 C3 HC 160.294
5 10 33 C3 C3 HC 80.145
6 5 24 C3 C3 HC 179.562
10 5 24 C3 C3 HC 59.560
14 6 8 C2 C3 C3 119.119
6 8 28 C3 C3 HC 160.004
6 8 29 C3 C3 HC 79.997
25 6 8 HC C3 C3 59.999
6 8 28 C3 C3 HC 160.004
6 8 29 C3 C3 HC 79.997
8 6 14 C3 C3 C2 119.119
6 14 16 C3 C2 C2 119.559
6 14 17 C3 C2 C3 119.554
25 6 14 HC C3 C2 179.119
6 14 16 C3 C2 C2 119.559
6 14 17 C3 C2 C3 119.554
8 6 25 C3 C3 HC 59.999
14 6 25 C2 C3 HC 179.119
26 7 8 HC C3 C3 159.999
7 8 28 C3 C3 HC 79.998
7 8 29 C3 C3 HC 160.005
27 7 8 HC C3 C3 79.990
7 8 28 C3 C3 HC 79.998
7 8 29 C3 C3 HC 160.005
8 7 26 C3 C3 HC 159.999
27 7 26 HC C3 HC 80.009
8 7 27 C3 C3 HC 79.990
26 7 27 HC C3 HC 80.009
29 8 28 HC C3 HC 80.007
28 8 29 HC C3 HC 80.007
30 9 12 HC C3 C3 167.931
9 12 34 C3 C3 HC 83.971
9 12 35 C3 C3 HC 167.931
31 9 12 HC C3 C3 83.971
9 12 34 C3 C3 HC 83.971
9 12 35 C3 C3 HC 167.931
12 9 30 C3 C3 HC 167.931
31 9 30 HC C3 HC 83.959
12 9 31 C3 C3 HC 83.971
30 9 31 HC C3 HC 83.959
32 10 15 HC C3 C3 80.141
10 15 16 C3 C3 C2 119.556
10 15 38 C3 C3 HC 160.295
10 15 39 C3 C3 HC 80.155
33 10 15 HC C3 C3 160.291
10 15 16 C3 C3 C2 119.556
10 15 38 C3 C3 HC 160.295
10 15 39 C3 C3 HC 80.155
15 10 32 C3 C3 HC 80.141
33 10 32 HC C3 HC 80.149
15 10 33 C3 C3 HC 160.291
32 10 33 HC C3 HC 80.149
35 12 34 HC C3 HC 83.959
34 12 35 HC C3 HC 83.959
36 13 18 HC C3 C3 160.002
13 18 42 C3 C3 HC 89.999
13 18 43 C3 C3 HC 179.974
13 18 44 C3 C3 HC 90.001
37 13 18 HC C3 C3 79.995
13 18 42 C3 C3 HC 89.999
13 18 43 C3 C3 HC 179.974
13 18 44 C3 C3 HC 90.001
18 13 36 C3 C3 HC 160.002
37 13 36 HC C3 HC 80.007
18 13 37 C3 C3 HC 79.995
36 13 37 HC C3 HC 80.007
17 14 16 C3 C2 C2 120.887
14 16 19 C2 C2 C3 120.881
16 14 17 C2 C2 C3 120.887
14 17 20 C2 C3 C2 119.559
14 17 40 C2 C3 HC 80.152
14 17 41 C2 C3 HC 160.291
38 15 16 HC C3 C2 80.148
15 16 19 C3 C2 C3 119.560
39 15 16 HC C3 C2 160.288
15 16 19 C3 C2 C3 119.560
16 15 38 C2 C3 HC 80.148
39 15 38 HC C3 HC 80.140
16 15 39 C2 C3 HC 160.288
38 15 39 HC C3 HC 80.140
40 17 20 HC C3 C2 160.289
17 20 21 C3 C2 C2 119.558
17 20 47 C3 C2 HC 120.222
41 17 20 HC C3 C2 80.150
17 20 21 C3 C2 C2 119.558
17 20 47 C3 C2 HC 120.222
20 17 40 C2 C3 HC 160.289
41 17 40 HC C3 HC 80.139
20 17 41 C2 C3 HC 80.150
40 17 41 HC C3 HC 80.139
43 18 42 HC C3 HC 90.005
44 18 42 HC C3 HC 179.974
42 18 43 HC C3 HC 90.005
44 18 43 HC C3 HC 89.995
42 18 44 HC C3 HC 179.974
43 18 44 HC C3 HC 89.995
45 19 21 HC C3 C2 80.148
46 19 21 HC C3 C2 160.288
21 19 45 C2 C3 HC 80.148
46 19 45 HC C3 HC 80.140
21 19 46 C2 C3 HC 160.288
45 19 46 HC C3 HC 80.140
47 20 21 HC C2 C2 120.221
21 20 47 C2 C2 HC 120.221
49 22 48 HC C3 HC 90.000
50 22 48 HC C3 HC 179.974
48 22 49 HC C3 HC 90.000
50 22 49 HC C3 HC 90.000
48 22 50 HC C3 HC 179.974
49 22 50 HC C3 HC 90.000
TORSION ANGLES
22 2 21 19 179.974
22 2 21 20 0.026
21 2 22 48 0.026
21 2 22 49 0.026
21 2 22 50 179.974
5 3 4 7 0.026
5 3 4 11 179.974
5 3 4 13 180.000
9 3 4 7 179.974
9 3 4 11 0.026
9 3 4 13 180.000
23 3 4 7 179.974
23 3 4 11 0.026
23 3 4 13 180.000
4 3 5 6 0.026
4 3 5 10 179.974
4 3 5 24 179.974
9 3 5 6 179.974
9 3 5 10 0.026
9 3 5 24 0.026
23 3 5 6 179.974
23 3 5 10 0.026
23 3 5 24 0.026
4 3 9 12 0.026
4 3 9 30 179.974
4 3 9 31 179.974
5 3 9 12 179.974
5 3 9 30 0.026
5 3 9 31 0.026
23 3 9 12 179.974
23 3 9 30 0.026
23 3 9 31 0.026
3 4 7 8 0.026
3 4 7 26 179.974
3 4 7 27 179.974
11 4 7 8 179.974
11 4 7 26 0.026
11 4 7 27 0.026
13 4 7 8 179.974
13 4 7 26 0.026
13 4 7 27 0.026
3 4 11 1 179.974
3 4 11 12 0.026
7 4 11 1 0.026
7 4 11 12 179.974
13 4 11 1 0.026
13 4 11 12 179.974
3 4 13 18 180.000
3 4 13 36 180.000
3 4 13 37 180.000
7 4 13 18 0.026
7 4 13 36 179.974
7 4 13 37 179.974
11 4 13 18 179.974
11 4 13 36 0.026
11 4 13 37 0.026
3 5 6 8 0.026
3 5 6 14 179.974
3 5 6 25 0.026
10 5 6 8 179.974
10 5 6 14 0.026
10 5 6 25 179.974
24 5 6 8 0.026
24 5 6 14 179.974
24 5 6 25 0.026
3 5 10 15 179.974
3 5 10 32 0.026
3 5 10 33 0.026
6 5 10 15 0.026
6 5 10 32 179.974
6 5 10 33 179.974
24 5 10 15 179.974
24 5 10 32 0.026
24 5 10 33 0.026
5 6 8 7 0.026
5 6 8 28 179.974
5 6 8 29 179.974
14 6 8 7 179.974
14 6 8 28 0.026
14 6 8 29 0.026
25 6 8 7 0.026
25 6 8 28 179.974
25 6 8 29 179.974
5 6 14 16 0.026
5 6 14 17 179.974
8 6 14 16 179.974
8 6 14 17 0.026
25 6 14 16 179.974
25 6 14 17 0.026
4 7 8 6 0.026
4 7 8 28 179.974
4 7 8 29 179.974
26 7 8 6 179.974
26 7 8 28 0.026
26 7 8 29 0.026
27 7 8 6 179.974
27 7 8 28 0.026
27 7 8 29 0.026
3 9 12 11 0.026
3 9 12 34 179.974
3 9 12 35 179.974
30 9 12 11 179.974
30 9 12 34 0.026
30 9 12 35 0.026
31 9 12 11 179.974
31 9 12 34 0.026
31 9 12 35 0.026
5 10 15 16 0.026
5 10 15 38 179.974
5 10 15 39 179.974
32 10 15 16 179.974
32 10 15 38 0.026
32 10 15 39 0.026
33 10 15 16 179.974
33 10 15 38 0.026
33 10 15 39 0.026
1 11 12 9 179.974
1 11 12 34 0.026
1 11 12 35 0.026
4 11 12 9 0.026
4 11 12 34 179.974
4 11 12 35 179.974
4 13 18 42 179.974
4 13 18 43 0.026
4 13 18 44 0.026
36 13 18 42 0.026
36 13 18 43 179.974
36 13 18 44 179.974
37 13 18 42 0.026
37 13 18 43 179.974
37 13 18 44 179.974
6 14 16 15 0.026
6 14 16 19 179.974
17 14 16 15 179.974
17 14 16 19 0.026
6 14 17 20 179.974
6 14 17 40 0.026
6 14 17 41 0.026
16 14 17 20 0.026
16 14 17 40 179.974
16 14 17 41 179.974
10 15 16 14 0.026
10 15 16 19 179.974
38 15 16 14 179.974
38 15 16 19 0.026
39 15 16 14 179.974
39 15 16 19 0.026
14 16 19 21 0.026
14 16 19 45 179.974
14 16 19 46 179.974
15 16 19 21 179.974
15 16 19 45 0.026
15 16 19 46 0.026
14 17 20 21 0.026
14 17 20 47 179.974
40 17 20 21 179.974
40 17 20 47 0.026
41 17 20 21 179.974
41 17 20 47 0.026
16 19 21 2 179.974
16 19 21 20 0.026
45 19 21 2 0.026
45 19 21 20 179.974
46 19 21 2 0.026
46 19 21 20 179.974
17 20 21 2 179.974
17 20 21 19 0.026
47 20 21 2 0.026
47 20 21 19 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: clockwise
C 6 is chiral: counterclockwise
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