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D-Prallethrin |
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ID: API-29009 CAS:103065-19-6 Supplier:APIchem SMILES:O(C(=O)[C@@H]1C([C@@H]1/C=C(/C)C)(C)C)C1CC(=O)C(=C1C)CC#C ChemMol.com FORMULA: C19H24O3
MASS: 300.3921
EXACT MASS: 300.1725446
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
O 3 3.5202 3.4093 0.0000
C 4 2.7320 2.3941 5.7207 0.0000
C 5 2.3941 2.7320 5.7593 1.0000 0.0000
C 6 1.7320 1.7320 4.8530 1.0000 1.0000 0.0000
C 7 3.6326 3.3858 6.7197 1.0000 1.4142 1.9318
C 8 2.9093 1.9318 5.3380 1.0000 1.9318 1.4142
C 9 2.9093 3.6326 6.4136 1.9318 1.0000 1.9318
C 10 1.0000 1.0000 3.8543 1.9318 1.9318 1.0000
C 11 3.8982 4.4641 7.3866 2.3942 1.7320 2.7320
C 12 1.0000 2.0000 2.5877 3.6326 3.3858 2.6457
C 13 4.5747 5.3535 8.0948 3.3859 2.6458 3.6327
C 14 4.3813 4.5747 7.7476 2.2361 2.0000 2.9093
C 15 1.7820 1.8366 1.7820 3.9928 3.9785 3.0883
C 16 1.7820 2.9963 2.5876 4.5126 4.1247 3.5129
C 17 2.5877 3.3805 1.7820 5.2479 4.9808 4.2636
C 18 2.5877 2.8220 1.0000 4.9808 4.9067 4.0554
C 19 2.1756 3.7189 3.5202 4.8018 4.2196 3.8234
C 20 3.5202 4.3772 2.1756 6.2185 5.8959 5.2268
C 21 4.3155 4.8972 1.9909 6.9364 6.7096 5.9655
C 22 5.1823 5.5503 2.2789 7.7173 7.5681 6.7717
H 23 3.0113 3.2006 6.3377 1.0312 0.6200 1.5037
H 24 1.9850 1.3659 4.7025 1.0313 1.5038 0.6200
H 25 3.9082 3.3756 6.7737 1.1766 1.9038 2.1763
H 26 4.2136 4.0028 7.3392 1.6200 1.9038 2.5358
H 27 3.4477 3.5074 6.7226 1.1766 1.0698 1.8699
H 28 2.3368 1.3426 4.7508 1.1766 1.8698 1.0697
H 29 3.1762 1.8699 5.1841 1.6200 2.5358 1.9038
H 30 3.4980 2.5358 5.9318 1.1766 2.1763 1.9037
H 31 2.7584 3.7684 6.2746 2.4105 1.4158 2.1764
H 32 0.9750 1.1520 2.7537 3.0416 3.0057 2.1169
H 33 2.2972 1.8742 1.5351 4.2060 4.3254 3.3786
H 34 1.5351 1.2166 2.2972 3.4258 3.4989 2.5634
H 35 5.0154 5.6402 8.5248 3.5075 2.9083 3.9082
H 36 5.0484 5.9227 8.5632 4.0028 3.2380 4.2136
H 37 3.8883 3.9720 7.1888 1.6176 1.4956 2.3368
H 38 4.7624 4.7489 8.0260 2.3560 2.3716 3.1762
H 39 4.9032 5.1814 8.3151 2.8552 2.5558 3.4980
H 40 4.1799 5.1261 7.6908 3.3757 2.5121 3.4477
H 41 1.7132 3.3717 3.7583 4.2362 3.6161 3.2740
H 42 2.5891 4.2241 4.1143 5.0726 4.3932 4.1273
H 43 2.7019 4.1305 3.3804 5.3794 4.8273 4.3916
H 44 3.2752 4.3574 2.6442 6.0059 5.5948 5.0063
H 45 4.0269 4.9764 2.7119 6.7482 6.3721 5.7510
H 46 5.7414 6.0034 2.6384 8.2254 8.1167 7.2957
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.9318 2.9093 0.0000
C 10 2.9093 1.9318 2.7320 0.0000
C 11 1.9318 3.3858 1.0000 3.6326 0.0000
C 12 4.5747 3.6326 3.8982 1.7320 4.8916 0.0000
C 13 2.9094 4.3814 1.7321 4.4641 1.0001 5.5372
C 14 1.4142 3.1196 1.7320 3.8982 1.0000 5.3785
C 15 4.9850 3.7355 4.6422 2.0886 5.6087 1.0000
C 16 5.4102 4.6018 4.4645 2.6767 5.4625 1.0000
C 17 6.1927 5.1833 5.4049 3.3318 6.4049 1.6181
C 18 5.9681 4.7332 5.4966 3.0609 6.4825 1.6181
C 19 5.5988 5.0820 4.3321 3.1718 5.2969 1.7820
C 20 7.1483 6.1811 6.2416 4.3155 7.2378 2.5877
C 21 7.8973 6.7846 7.1297 5.0064 8.1294 3.3318
C 22 8.6971 7.4738 8.0442 5.7884 9.0438 4.1840
H 23 0.9304 2.0289 1.0313 2.4882 1.3659 3.9997
H 24 2.0289 0.9304 2.4882 1.0312 3.2006 2.7603
H 25 0.6200 1.5200 2.5358 3.0771 2.5358 4.7965
H 26 0.6200 2.2901 2.1763 3.5217 1.8699 5.1697
H 27 0.6200 2.1114 1.3426 2.8685 1.3426 4.4293
H 28 2.1114 0.6200 2.8685 1.3426 3.5074 3.0197
H 29 2.2901 0.6201 3.5217 2.1764 4.0028 3.7684
H 30 1.5200 0.6200 3.0770 2.5357 3.3756 4.2475
H 31 2.5358 3.3410 0.6201 2.8015 1.4158 3.7041
H 32 4.0264 2.8854 3.7003 1.1194 4.6532 0.8500
H 33 5.2060 3.8037 5.0659 2.3948 6.0063 1.6116
H 34 4.4238 3.1220 4.2383 1.5714 5.1766 1.1202
H 35 2.8686 4.4760 2.1114 4.8042 1.1766 5.9966
H 36 3.5217 4.9994 2.2901 5.0106 1.6200 5.9865
H 37 0.8310 2.5050 1.5200 3.3345 1.1766 4.8762
H 38 1.3894 3.1085 2.2900 4.1762 1.6199 5.7474
H 39 2.0194 3.7360 2.1114 4.4768 1.1766 5.9032
H 40 3.0771 4.3734 1.5201 4.1887 1.1767 5.1117
H 41 5.0056 4.5796 3.7123 2.7094 4.6788 1.5990
H 42 5.7998 5.4511 4.3646 3.5862 5.2873 2.3514
H 43 6.1973 5.6080 4.9521 3.6809 5.9154 2.1362
H 44 6.8998 6.0662 5.8571 4.1544 6.8441 2.4337
H 45 7.6590 6.7541 6.6525 4.8667 7.6405 3.1347
H 46 9.2126 7.9344 8.6207 6.3043 9.6193 4.7415
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7321 0.0000
C 15 6.3387 5.9703 0.0000
C 16 5.9798 6.0686 1.6180 0.0000
C 17 6.9590 6.9590 1.6180 1.0000 0.0000
C 18 7.1526 6.9062 1.0000 1.6180 1.0000 0.0000
C 19 5.6585 6.0319 2.5876 1.0000 1.7821 2.5876
C 20 7.7189 7.8497 2.5876 1.7820 1.0000 1.7820
C 21 8.6546 8.6907 3.0608 2.6767 1.7320 2.0885
C 22 9.6033 9.5625 3.7472 3.6268 2.6457 2.7475
H 23 2.3548 1.4103 4.5615 4.7445 5.5987 5.5039
H 24 4.1442 3.2198 2.9999 3.7067 4.3477 3.9966
H 25 3.4981 1.9038 5.0917 5.6879 6.4069 6.0890
H 26 2.7584 1.0698 5.6016 5.9831 6.7865 6.5821
H 27 2.3369 1.0698 4.9542 5.1921 6.0349 5.9100
H 28 4.4760 3.4123 3.1220 3.9958 4.5637 4.1211
H 29 4.9995 3.6974 3.7047 4.7629 5.2397 4.6815
H 30 4.3734 2.9307 4.3507 5.2110 5.8030 5.3471
H 31 1.8397 2.2901 4.5364 4.1501 5.1231 5.3217
H 32 5.4139 4.9954 0.9751 1.8443 2.2991 1.9419
H 33 6.7846 6.2876 0.6200 2.1989 2.0014 1.1202
H 34 5.9597 5.4690 0.6200 2.0014 2.1989 1.6116
H 35 0.6200 1.5201 6.7534 6.4954 7.4625 7.6028
H 36 0.6200 2.2901 6.8257 6.3586 7.3500 7.6046
H 37 2.1115 0.6200 5.4185 5.6168 6.4757 6.3704
H 38 2.2901 0.6200 6.2645 6.4935 7.3500 7.2261
H 39 1.5201 0.6200 6.5342 6.5481 7.4625 7.4550
H 40 0.6200 2.1115 5.9597 5.4859 6.4757 6.7295
H 41 5.0593 5.4127 2.5417 1.1766 2.1361 2.7749
H 42 5.5412 6.0920 3.1982 1.6201 2.3514 3.1982
H 43 6.2619 6.6514 2.7749 1.1767 1.5990 2.5417
H 44 7.2695 7.5082 2.6728 1.4934 1.0813 2.0509
H 45 8.0640 8.2973 3.2017 2.2510 1.5967 2.3986
H 46 10.1964 10.1149 4.2360 4.2275 3.2379 3.2448
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.1756 0.0000
C 21 3.1718 0.9999 0.0000
C 22 4.1699 2.0000 1.0001 0.0000
H 23 4.8205 6.5159 7.3265 8.1792 0.0000
H 24 4.1540 5.3374 5.9979 6.7427 1.8768 0.0000
H 25 5.9672 7.3841 8.0803 8.8350 1.5136 2.0924
H 26 6.1230 7.7335 8.4977 9.3067 1.3219 2.6483
H 27 5.2778 6.9598 7.7598 8.6017 0.4572 2.1502
H 28 4.5121 5.5618 6.1668 6.8649 2.1502 0.4572
H 29 5.3431 6.2388 6.7635 7.3870 2.6484 1.3219
H 30 5.6624 6.8005 7.4028 8.0843 2.0924 1.5136
H 31 3.9024 5.9041 6.8267 7.7685 1.6161 2.7820
H 32 2.6037 3.2982 3.9207 4.6761 3.5864 2.0778
H 33 3.1853 2.8881 3.1768 3.7207 4.8793 3.1808
H 34 2.8881 3.1853 3.6807 4.3531 4.0593 2.4153
H 35 6.2217 8.2509 9.1720 10.1082 2.5021 4.3650
H 36 5.9565 8.0652 9.0205 9.9847 2.9716 4.7408
H 37 5.6591 7.3906 8.2035 9.0541 0.8770 2.6116
H 38 6.5231 8.2672 9.0767 9.9211 1.7520 3.3835
H 39 6.4430 8.3297 9.1939 10.0833 1.9943 3.8318
H 40 5.1086 7.2011 8.1515 9.1126 2.3661 4.0080
H 41 0.6200 2.7018 3.6808 4.6688 4.2121 3.6493
H 42 0.6200 2.5891 3.5861 4.5845 4.9692 4.5212
H 43 0.6200 1.7132 2.7093 3.7076 5.4317 4.6866
H 44 1.6410 0.6200 1.5967 2.5913 6.2130 5.1856
H 45 2.4210 0.6200 1.0812 1.9884 6.9913 5.8946
H 46 4.7891 2.6200 1.6200 0.6200 8.7236 7.2354
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
H 28 2.0379 2.7145 2.3520 0.0000
H 29 1.9721 2.8059 2.7145 0.8769 0.0000
H 30 1.1121 1.9721 2.0379 1.2399 0.8768 0.0000
H 31 3.1296 2.7963 1.9584 3.2033 3.9352 3.5823
H 32 4.1654 4.6402 3.9801 2.2655 2.9591 3.5053
H 33 5.2417 5.8260 5.2439 3.2159 3.6708 4.4004
H 34 4.5012 5.0430 4.4326 2.5118 3.0852 3.7355
H 35 3.4083 2.5898 2.3685 4.6520 5.0826 4.3814
H 36 4.1037 3.3410 2.9552 5.0826 5.6180 4.9925
H 37 1.3894 0.7076 0.4684 2.7933 3.0899 2.3486
H 38 1.6998 0.8310 1.3194 3.4986 3.6355 2.8024
H 39 2.4672 1.5990 1.6847 4.0316 4.3084 3.5256
H 40 3.6913 3.0461 2.4660 4.3814 4.9926 4.4527
H 41 5.3925 5.5199 4.6692 4.0320 4.8841 5.1437
H 42 6.2153 6.2884 5.4236 4.9078 5.7610 6.0092
H 43 6.5502 6.7292 5.8888 5.0230 5.8320 6.1999
H 44 7.1811 7.4675 6.6644 5.4533 6.1851 6.6805
H 45 7.9199 8.2340 7.4407 6.1363 6.8317 7.3723
H 46 9.3262 9.8260 9.1397 7.3329 7.8130 8.5384
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.6427 0.0000
H 33 5.0144 1.3729 0.0000
H 34 4.2021 0.5671 0.8297 0.0000
H 35 2.3470 5.8074 7.1679 6.3387 0.0000
H 36 2.2901 5.9213 7.2943 6.4753 0.8768 0.0000
H 37 2.1343 4.4439 5.7121 4.9001 2.0379 2.7145
H 38 2.8736 5.2921 6.5331 5.7310 1.9721 2.8059
H 39 2.5889 5.5614 6.8708 6.0480 1.1121 1.9721
H 40 1.4245 5.0659 6.4382 5.6238 1.2399 0.8768
H 41 3.2884 2.3270 3.1608 2.7117 5.6155 5.3756
H 42 3.8725 3.1429 3.8005 3.4690 6.1282 5.7805
H 43 4.5181 2.9853 3.3272 3.1777 6.8304 6.5447
H 44 5.4791 3.2270 3.0826 3.2222 7.8185 7.5876
H 45 6.2761 3.8801 3.5076 3.7937 8.6148 8.3760
H 46 8.3592 5.1862 4.1442 4.8273 10.6944 10.5858
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2399 0.8768 0.0000
H 40 2.3521 2.7145 2.0379 0.0000
H 41 5.0451 5.9070 5.8233 4.5196 0.0000
H 42 5.7728 6.6177 6.4552 4.9622 0.8768 0.0000
H 43 6.2743 7.1400 7.0628 5.7043 1.2400 0.8769
H 44 7.0797 7.9554 7.9620 6.7328 2.2133 1.9960
H 45 7.8609 8.7373 8.7559 7.5241 3.0056 2.7126
H 46 9.5959 10.4584 10.6446 9.7124 5.2835 5.2038
H 43 H 44 H 45 H 46
--------------------------------------------
H 43 0.0000
H 44 1.1205 0.0000
H 45 1.8593 0.7971 0.0000
H 46 4.3269 3.2096 2.5854 0.0000
ATOMIC CHARGES
O 1 -0.4562268016
O 2 -0.2504757684
O 3 -0.2922218690
C 4 -0.0144083562
C 5 -0.0033306105
C 6 0.0688341963
C 7 -0.0584785704
C 8 -0.0584785704
C 9 -0.0808647920
C 10 0.3118965219
C 11 -0.0793159852
C 12 0.1315125296
C 13 -0.0440403182
C 14 -0.0440403182
C 15 0.0512412892
C 16 -0.0248765951
C 17 0.0093080582
C 18 0.1640276754
C 19 -0.0396371704
C 20 0.0373254643
C 21 -0.1007899590
C 22 -0.1188445897
H 23 0.0356495764
H 24 0.0424814585
H 25 0.0235374146
H 26 0.0235374146
H 27 0.0235374146
H 28 0.0235374146
H 29 0.0235374146
H 30 0.0235374146
H 31 0.0574618589
H 32 0.0786311928
H 33 0.0384576634
H 34 0.0384576634
H 35 0.0274270395
H 36 0.0274270395
H 37 0.0274270395
H 38 0.0274270395
H 39 0.0274270395
H 40 0.0274270395
H 41 0.0275708913
H 42 0.0275708913
H 43 0.0275708913
H 44 0.0447208393
H 45 0.0447208393
H 46 0.1228040493
BOND ANGLES
12 1 10 C3 O3 C2 120.001
10 1 12 C2 O3 C3 120.001
1 12 15 O3 C3 C3 126.001
1 12 16 O3 C3 C2 126.001
1 12 32 O3 C3 HC 62.998
6 4 5 C3 C3 C3 59.999
4 5 6 C3 C3 C3 59.999
4 5 9 C3 C3 C2 149.999
4 5 23 C3 C3 HC 74.998
7 4 5 C3 C3 C3 90.000
4 5 6 C3 C3 C3 59.999
4 5 9 C3 C3 C2 149.999
4 5 23 C3 C3 HC 74.998
8 4 5 C3 C3 C3 149.999
4 5 6 C3 C3 C3 59.999
4 5 9 C3 C3 C2 149.999
4 5 23 C3 C3 HC 74.998
5 4 6 C3 C3 C3 59.999
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.002
7 4 6 C3 C3 C3 149.999
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.002
8 4 6 C3 C3 C3 90.000
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.002
5 4 7 C3 C3 C3 90.000
4 7 25 C3 C3 HC 90.000
4 7 26 C3 C3 HC 179.974
4 7 27 C3 C3 HC 90.000
6 4 7 C3 C3 C3 149.999
4 7 25 C3 C3 HC 90.000
4 7 26 C3 C3 HC 179.974
4 7 27 C3 C3 HC 90.000
8 4 7 C3 C3 C3 120.001
4 7 25 C3 C3 HC 90.000
4 7 26 C3 C3 HC 179.974
4 7 27 C3 C3 HC 90.000
5 4 8 C3 C3 C3 149.999
4 8 28 C3 C3 HC 89.999
4 8 29 C3 C3 HC 179.974
4 8 30 C3 C3 HC 90.001
6 4 8 C3 C3 C3 90.000
4 8 28 C3 C3 HC 89.999
4 8 29 C3 C3 HC 179.974
4 8 30 C3 C3 HC 90.001
7 4 8 C3 C3 C3 120.001
4 8 28 C3 C3 HC 89.999
4 8 29 C3 C3 HC 179.974
4 8 30 C3 C3 HC 90.001
9 5 6 C2 C3 C3 150.001
5 6 10 C3 C3 C2 149.999
5 6 24 C3 C3 HC 135.003
23 5 6 HC C3 C3 134.997
5 6 10 C3 C3 C2 149.999
5 6 24 C3 C3 HC 135.003
6 5 9 C3 C3 C2 150.001
5 9 11 C3 C2 C2 120.001
5 9 31 C3 C2 HC 120.002
23 5 9 HC C3 C2 75.002
5 9 11 C3 C2 C2 120.001
5 9 31 C3 C2 HC 120.002
6 5 23 C3 C3 HC 134.997
9 5 23 C2 C3 HC 75.002
24 6 10 HC C3 C2 74.998
10 6 24 C2 C3 HC 74.998
26 7 25 HC C3 HC 90.000
27 7 25 HC C3 HC 179.974
25 7 26 HC C3 HC 90.000
27 7 26 HC C3 HC 90.000
25 7 27 HC C3 HC 179.974
26 7 27 HC C3 HC 90.000
29 8 28 HC C3 HC 90.005
30 8 28 HC C3 HC 179.974
28 8 29 HC C3 HC 90.005
30 8 29 HC C3 HC 89.995
28 8 30 HC C3 HC 179.974
29 8 30 HC C3 HC 89.995
31 9 11 HC C2 C2 119.997
9 11 13 C2 C2 C3 119.998
9 11 14 C2 C2 C3 120.001
11 9 31 C2 C2 HC 119.997
14 11 13 C3 C2 C3 120.001
11 13 35 C2 C3 HC 89.996
11 13 36 C2 C3 HC 179.974
11 13 40 C2 C3 HC 90.004
13 11 14 C3 C2 C3 120.001
11 14 37 C2 C3 HC 90.001
11 14 38 C2 C3 HC 179.974
11 14 39 C2 C3 HC 89.999
16 12 15 C2 C3 C3 107.997
12 15 18 C3 C3 C2 108.003
12 15 33 C3 C3 HC 168.001
12 15 34 C3 C3 HC 84.000
32 12 15 HC C3 C3 63.003
12 15 18 C3 C3 C2 108.003
12 15 33 C3 C3 HC 168.001
12 15 34 C3 C3 HC 84.000
15 12 16 C3 C3 C2 107.997
12 16 17 C3 C2 C2 108.003
12 16 19 C3 C2 C3 126.000
32 12 16 HC C3 C2 171.001
12 16 17 C3 C2 C2 108.003
12 16 19 C3 C2 C3 126.000
15 12 32 C3 C3 HC 63.003
16 12 32 C2 C3 HC 171.001
36 13 35 HC C3 HC 90.000
40 13 35 HC C3 HC 179.974
35 13 36 HC C3 HC 90.000
40 13 36 HC C3 HC 90.000
35 13 40 HC C3 HC 179.974
36 13 40 HC C3 HC 90.000
38 14 37 HC C3 HC 90.000
39 14 37 HC C3 HC 179.974
37 14 38 HC C3 HC 90.000
39 14 38 HC C3 HC 90.000
37 14 39 HC C3 HC 179.974
38 14 39 HC C3 HC 90.000
33 15 18 HC C3 C2 83.996
34 15 18 HC C3 C2 167.997
18 15 33 C2 C3 HC 83.996
34 15 33 HC C3 HC 84.000
18 15 34 C2 C3 HC 167.997
33 15 34 HC C3 HC 84.000
19 16 17 C3 C2 C2 125.997
16 17 18 C2 C2 C2 107.998
16 17 20 C2 C2 C3 126.000
17 16 19 C2 C2 C3 125.997
16 19 41 C2 C3 HC 89.996
16 19 42 C2 C3 HC 179.974
16 19 43 C2 C3 HC 90.001
20 17 18 C3 C2 C2 126.001
18 17 20 C2 C2 C3 126.001
17 20 21 C2 C3 C1 120.000
17 20 44 C2 C3 HC 80.001
17 20 45 C2 C3 HC 160.001
42 19 41 HC C3 HC 90.003
43 19 41 HC C3 HC 179.974
41 19 42 HC C3 HC 90.003
43 19 42 HC C3 HC 90.000
41 19 43 HC C3 HC 179.974
42 19 43 HC C3 HC 90.000
44 20 21 HC C3 C1 159.999
20 21 22 C3 C1 C1 179.974
45 20 21 HC C3 C1 79.999
20 21 22 C3 C1 C1 179.974
21 20 44 C1 C3 HC 159.999
45 20 44 HC C3 HC 80.000
21 20 45 C1 C3 HC 79.999
44 20 45 HC C3 HC 80.000
TORSION ANGLES
12 1 10 2 0.026
12 1 10 6 179.974
10 1 12 15 0.026
10 1 12 16 179.974
10 1 12 32 0.026
6 4 5 6 0.026
6 4 5 9 179.974
6 4 5 23 179.974
7 4 5 6 179.974
7 4 5 9 0.026
7 4 5 23 0.026
8 4 5 6 0.026
8 4 5 9 179.974
8 4 5 23 179.974
5 4 6 5 0.026
5 4 6 10 179.974
5 4 6 24 179.974
7 4 6 5 0.026
7 4 6 10 179.974
7 4 6 24 179.974
8 4 6 5 179.974
8 4 6 10 0.026
8 4 6 24 0.026
5 4 7 25 179.974
5 4 7 26 180.000
5 4 7 27 0.026
6 4 7 25 179.974
6 4 7 26 180.000
6 4 7 27 0.026
8 4 7 25 0.026
8 4 7 26 180.000
8 4 7 27 179.974
5 4 8 28 0.026
5 4 8 29 179.974
5 4 8 30 179.974
6 4 8 28 0.026
6 4 8 29 179.974
6 4 8 30 179.974
7 4 8 28 179.974
7 4 8 29 0.026
7 4 8 30 0.026
4 5 6 4 0.026
4 5 6 10 179.974
4 5 6 24 0.026
9 5 6 4 179.974
9 5 6 10 0.026
9 5 6 24 179.974
23 5 6 4 0.026
23 5 6 10 179.974
23 5 6 24 0.026
4 5 9 11 0.026
4 5 9 31 179.974
6 5 9 11 179.974
6 5 9 31 0.026
23 5 9 11 0.026
23 5 9 31 179.974
4 6 10 1 179.974
4 6 10 2 0.026
5 6 10 1 0.026
5 6 10 2 179.974
24 6 10 1 179.974
24 6 10 2 0.026
5 9 11 13 179.974
5 9 11 14 0.026
31 9 11 13 0.026
31 9 11 14 179.974
9 11 13 35 179.974
9 11 13 36 179.974
9 11 13 40 0.026
14 11 13 35 0.026
14 11 13 36 0.026
14 11 13 40 179.974
9 11 14 37 0.026
9 11 14 38 179.974
9 11 14 39 179.974
13 11 14 37 179.974
13 11 14 38 0.026
13 11 14 39 0.026
1 12 15 18 179.974
1 12 15 33 0.026
1 12 15 34 0.026
16 12 15 18 0.026
16 12 15 33 179.974
16 12 15 34 179.974
32 12 15 18 179.974
32 12 15 33 0.026
32 12 15 34 0.026
1 12 16 17 179.974
1 12 16 19 0.026
15 12 16 17 0.026
15 12 16 19 179.974
32 12 16 17 0.026
32 12 16 19 179.974
12 15 18 3 179.974
12 15 18 17 0.026
33 15 18 3 0.026
33 15 18 17 179.974
34 15 18 3 0.026
34 15 18 17 179.974
12 16 17 18 0.026
12 16 17 20 179.974
19 16 17 18 179.974
19 16 17 20 0.026
12 16 19 41 0.026
12 16 19 42 0.026
12 16 19 43 179.974
17 16 19 41 179.974
17 16 19 42 179.974
17 16 19 43 0.026
16 17 18 3 179.974
16 17 18 15 0.026
20 17 18 3 0.026
20 17 18 15 179.974
16 17 20 21 179.974
16 17 20 44 0.026
16 17 20 45 0.026
18 17 20 21 0.026
18 17 20 44 179.974
18 17 20 45 179.974
17 20 21 22 0.026
44 20 21 22 179.974
45 20 21 22 179.974
20 21 22 46 179.974
CHIRAL ATOMS
C 5 is chiral: clockwise
C 6 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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