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Allethrin |
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ID: API-40942 CAS:584-79-2 Supplier:APIchem SMILES:O(C(=O)C1C(C1/C=C(/C)C)(C)C)C1CC(=O)C(=C1C)CC=C ChemMol.com FORMULA: C19H26O3
MASS: 302.4079
EXACT MASS: 302.1881947
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 2.5876 3.3804 1.7821 5.2478 4.9807 4.2636
C 18 2.5876 2.8219 1.0001 4.9807 4.9066 4.0553
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 5.2268 5.8919 2.9191 7.8894 7.6140 6.9085
H 23 3.2405 3.3869 6.5542 1.1325 0.8501 1.7102
H 24 2.1176 1.2808 4.6665 1.1324 1.7101 0.8500
H 25 2.3368 1.3426 4.7508 1.1766 1.8698 1.0697
H 26 3.1762 1.8699 5.1841 1.6200 2.5358 1.9038
H 27 3.4980 2.5358 5.9319 1.1766 2.1763 1.9038
H 28 3.9082 3.3756 6.7737 1.1766 1.9038 2.1763
H 29 4.2136 4.0028 7.3392 1.6200 1.9038 2.5358
H 30 3.4477 3.5074 6.7226 1.1766 1.0698 1.8699
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 3.8883 3.9720 7.1888 1.6176 1.4956 2.3368
H 34 4.7624 4.7489 8.0260 2.3560 2.3716 3.1762
H 35 4.9033 5.1815 8.3152 2.8553 2.5559 3.4981
H 36 5.0155 5.6403 8.5249 3.5076 2.9084 3.9083
H 37 5.0484 5.9227 8.5632 4.0028 3.2380 4.2136
H 38 4.1799 5.1261 7.6908 3.3757 2.5121 3.4477
H 39 2.2972 1.8742 1.5351 4.2060 4.3254 3.3786
H 40 1.5351 1.2166 2.2972 3.4258 3.4989 2.5634
H 41 1.7132 3.3717 3.7583 4.2361 3.6161 3.2740
H 42 2.5891 4.2241 4.1143 5.0726 4.3932 4.1273
H 43 2.7019 4.1304 3.3805 5.3793 4.8272 4.3915
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 4.3267 4.6844 1.5116 6.8434 6.7060 5.9000
H 47 5.3489 6.1759 3.4042 8.0568 7.7078 7.0635
H 48 5.7278 6.2713 3.1093 8.3500 8.1214 7.3810
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 6.1926 5.1833 5.4048 3.3317 6.4048 1.6180
C 18 5.9680 4.7331 5.4965 3.0608 6.4824 1.6180
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 8.8383 7.7698 7.9736 5.9655 8.9694 4.2636
H 23 0.8003 2.1106 1.1325 2.7016 1.2807 4.2279
H 24 2.1106 0.8003 2.7015 1.1324 3.3868 2.8363
H 25 2.1114 0.6200 2.8685 1.3426 3.5074 3.0197
H 26 2.2901 0.6201 3.5217 2.1764 4.0028 3.7684
H 27 1.5200 0.6201 3.0770 2.5358 3.3755 4.2476
H 28 0.6200 1.5200 2.5358 3.0771 2.5358 4.7965
H 29 0.6200 2.2901 2.1763 3.5217 1.8699 5.1697
H 30 0.6200 2.1114 1.3426 2.8685 1.3426 4.4293
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 0.8310 2.5050 1.5200 3.3345 1.1766 4.8762
H 34 1.3894 3.1085 2.2900 4.1762 1.6199 5.7474
H 35 2.0195 3.7361 2.1115 4.4769 1.1766 5.9033
H 36 2.8686 4.4760 2.1115 4.8043 1.1767 5.9967
H 37 3.5217 4.9994 2.2901 5.0106 1.6200 5.9865
H 38 3.0771 4.3734 1.5201 4.1887 1.1767 5.1117
H 39 5.2060 3.8037 5.0659 2.3948 6.0063 1.6116
H 40 4.4238 3.1220 4.2383 1.5714 5.1766 1.1202
H 41 5.0055 4.5796 3.7122 2.7094 4.6787 1.5990
H 42 5.7998 5.4511 4.3646 3.5862 5.2873 2.3514
H 43 6.1973 5.6079 4.9520 3.6809 5.9153 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 7.8241 6.6043 7.2054 4.9151 8.2038 3.3268
H 47 8.9809 8.0108 7.9926 6.1549 8.9791 4.4272
H 48 9.3128 8.1759 8.5185 6.4191 9.5168 4.7470
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 6.9589 6.9589 1.6180 0.9999 0.0000
C 18 7.1525 6.9061 0.9999 1.6180 1.0000 0.0000
C 19 5.6585 6.0319 2.5876 1.0000 1.7820 2.5876
C 20 7.7189 7.8497 2.5876 1.7820 1.0001 1.7821
C 21 8.6546 8.6907 3.0608 2.6767 1.7321 2.0886
C 22 9.4369 9.5770 4.0554 3.5128 2.6458 3.0884
H 23 2.2805 1.1993 4.7801 4.9745 5.8280 5.7265
H 24 4.3411 3.3568 2.9992 3.8019 4.4007 3.9990
H 25 4.4760 3.4123 3.1220 3.9958 4.5636 4.1210
H 26 4.9995 3.6974 3.7047 4.7629 5.2396 4.6814
H 27 4.3734 2.9306 4.3508 5.2111 5.8030 5.3471
H 28 3.4981 1.9038 5.0917 5.6879 6.4068 6.0889
H 29 2.7584 1.0698 5.6016 5.9831 6.7864 6.5820
H 30 2.3369 1.0698 4.9542 5.1921 6.0348 5.9099
H 31 1.8397 2.2901 4.5364 4.1501 5.1230 5.3216
H 32 5.4139 4.9954 0.9751 1.8443 2.2990 1.9418
H 33 2.1115 0.6200 5.4185 5.6168 6.4756 6.3703
H 34 2.2901 0.6200 6.2645 6.4935 7.3499 7.2260
H 35 1.5201 0.6201 6.5343 6.5482 7.4625 7.4550
H 36 0.6201 1.5201 6.7534 6.4955 7.4625 7.6028
H 37 0.6200 2.2901 6.8257 6.3586 7.3499 7.6045
H 38 0.6200 2.1115 5.9597 5.4859 6.4756 6.7295
H 39 6.7846 6.2876 0.6200 2.1989 2.0014 1.1201
H 40 5.9597 5.4690 0.6200 2.0014 2.1989 1.6115
H 41 5.0592 5.4126 2.5417 1.1766 2.1361 2.7749
H 42 5.5412 6.0920 3.1982 1.6201 2.3514 3.1982
H 43 6.2618 6.6513 2.7749 1.1766 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 1.5968 2.3986
H 46 8.7891 8.7029 2.8743 2.8378 1.8397 1.8744
H 47 9.3860 9.6383 4.3522 3.5833 2.8293 3.4316
H 48 10.0089 10.0979 4.4416 4.0543 3.1408 3.4493
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 3.8233 1.7320 1.0000 0.0000
H 23 5.0446 6.7459 7.5555 8.4633 0.0000
H 24 4.2930 5.3960 6.0262 7.0046 2.2021 0.0000
H 25 4.5121 5.5618 6.1668 7.1509 2.2885 0.2401
H 26 5.3431 6.2388 6.7635 7.7598 2.7251 1.1166
H 27 5.6625 6.8006 7.4029 8.3890 2.1073 1.4114
H 28 5.9672 7.3841 8.0803 9.0425 1.4114 2.1073
H 29 6.1230 7.7335 8.4977 9.4319 1.1165 2.7250
H 30 5.2778 6.9598 7.7598 8.6737 0.2400 2.2884
H 31 3.9024 5.9041 6.8267 7.6299 1.7414 3.0080
H 32 2.6037 3.2982 3.9207 4.8953 3.8051 2.1100
H 33 5.6591 7.3906 8.2035 9.1095 0.6483 2.7423
H 34 6.5231 8.2672 9.0767 9.9854 1.5223 3.4853
H 35 6.4430 8.3298 9.1940 10.0610 1.7959 3.9732
H 36 6.2218 8.2510 9.1721 9.9757 2.3750 4.5443
H 37 5.9565 8.0652 9.0205 9.7670 2.9003 4.9418
H 38 5.1086 7.2011 8.1515 8.9088 2.3514 4.2200
H 39 3.1853 2.8881 3.1768 4.1747 5.0887 3.1355
H 40 2.8881 3.1853 3.6807 4.6753 4.2714 2.3991
H 41 0.6200 2.7019 3.6809 4.3915 4.4347 3.8047
H 42 0.6200 2.5891 3.5861 4.1273 5.1854 4.6797
H 43 0.6200 1.7133 2.7094 3.2740 5.6567 4.8117
H 44 1.6410 0.6200 1.5967 2.1828 6.4424 5.2691
H 45 2.4210 0.6200 1.0812 1.4155 7.2211 5.9635
H 46 3.4874 1.4157 0.6200 1.4158 7.5414 5.8734
H 47 3.7289 1.8396 1.4158 0.6200 8.5574 7.2299
H 48 4.4210 2.2900 1.4158 0.6200 8.9683 7.4264
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8769 0.0000
H 27 1.2400 0.8769 0.0000
H 28 2.0379 1.9721 1.1120 0.0000
H 29 2.7145 2.8059 1.9720 0.8768 0.0000
H 30 2.3520 2.7145 2.0379 1.2400 0.8768 0.0000
H 31 3.2033 3.9352 3.5823 3.1296 2.7963 1.9584
H 32 2.2655 2.9591 3.5054 4.1654 4.6402 3.9801
H 33 2.7933 3.0899 2.3486 1.3894 0.7076 0.4684
H 34 3.4986 3.6355 2.8024 1.6998 0.8310 1.3194
H 35 4.0317 4.3085 3.5256 2.4672 1.5991 1.6848
H 36 4.6521 5.0827 4.3814 3.4083 2.5899 2.3685
H 37 5.0826 5.6180 4.9924 4.1037 3.3410 2.9552
H 38 4.3814 4.9926 4.4527 3.6913 3.0461 2.4660
H 39 3.2159 3.6708 4.4005 5.2417 5.8260 5.2439
H 40 2.5118 3.0852 3.7356 4.5012 5.0430 4.4326
H 41 4.0320 4.8841 5.1437 5.3924 5.5198 4.6691
H 42 4.9078 5.7610 6.0093 6.2153 6.2884 5.4236
H 43 5.0229 5.8319 6.1999 6.5501 6.7291 5.8887
H 44 5.4533 6.1851 6.6805 7.1811 7.4675 6.6644
H 45 6.1363 6.8317 7.3724 7.9199 8.2340 7.4407
H 46 5.9940 6.5291 7.2164 7.9608 8.4344 7.7348
H 47 7.3909 8.0448 8.6308 9.2235 9.5614 8.7754
H 48 7.5604 8.1282 8.7922 9.4903 9.9134 9.1737
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.6427 0.0000
H 33 2.1343 4.4439 0.0000
H 34 2.8736 5.2921 0.8768 0.0000
H 35 2.5890 5.5615 1.2400 0.8768 0.0000
H 36 2.3471 5.8075 2.0380 1.9721 1.1121 0.0000
H 37 2.2901 5.9213 2.7145 2.8059 1.9721 0.8768
H 38 1.4245 5.0659 2.3521 2.7145 2.0380 1.2400
H 39 5.0144 1.3729 5.7121 6.5331 6.8709 7.1680
H 40 4.2021 0.5671 4.9001 5.7310 6.0480 6.3388
H 41 3.2883 2.3270 5.0450 5.9070 5.8233 5.6155
H 42 3.8725 3.1429 5.7728 6.6177 6.4553 6.1283
H 43 4.5180 2.9853 6.2743 7.1399 7.0628 6.8304
H 44 5.4791 3.2270 7.0797 7.9554 7.9621 7.8186
H 45 6.2761 3.8801 7.8609 8.7373 8.7560 8.6149
H 46 6.9506 3.8020 8.1888 9.0540 9.2300 9.2823
H 47 7.6091 5.1254 9.1985 10.0751 10.0970 9.9433
H 48 8.1928 5.3268 9.6161 10.4899 10.5942 10.5399
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 7.2943 6.4382 0.0000
H 40 6.4753 5.6238 0.8297 0.0000
H 41 5.3755 4.5195 3.1609 2.7117 0.0000
H 42 5.7805 4.9622 3.8005 3.4690 0.8769 0.0000
H 43 6.5446 5.7042 3.3272 3.1777 1.2400 0.8768
H 44 7.5876 6.7328 3.0826 3.2222 2.2134 1.9960
H 45 8.3760 7.5241 3.5076 3.7937 3.0057 2.7126
H 46 9.1880 8.3130 2.8731 3.4826 3.9358 3.9641
H 47 9.6816 8.8372 4.5447 4.9666 4.3281 3.9458
H 48 10.3508 9.4888 4.4875 5.0588 4.9784 4.7409
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.1206 0.0000
H 45 1.8594 0.7971 0.0000
H 46 3.0988 2.0354 1.6620 0.0000
H 47 3.1379 2.1355 1.3413 1.9436 0.0000
H 48 3.8827 2.7806 2.0284 1.6200 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4562270646
O 2 -0.2504757684
O 3 -0.2922428444
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 0.3118965210
C 11 -0.0793159852
C 12 0.1314931390
C 13 -0.0440403182
C 14 -0.0440403182
C 15 0.0512201088
C 16 -0.0254908188
C 17 0.0013015357
C 18 0.1634169693
C 19 -0.0396569544
C 20 -0.0063621207
C 21 -0.0866914324
C 22 -0.1023191262
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 0.0786309409
H 33 0.0274270395
H 34 0.0274270395
H 35 0.0274270395
H 36 0.0274270395
H 37 0.0274270395
H 38 0.0274270395
H 39 0.0384573967
H 40 0.0384573967
H 41 0.0275706500
H 42 0.0275706500
H 43 0.0275706500
H 44 0.0356498654
H 45 0.0356498654
H 46 0.0569564223
H 47 0.0531838628
H 48 0.0531838628
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 75.001
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 75.001
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 75.001
5 4 6 C3 C3 C3 59.999
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.000
7 4 6 C3 C3 C3 149.999
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.000
8 4 6 C3 C3 C3 90.000
4 6 10 C3 C3 C2 149.999
4 6 24 C3 C3 HC 75.000
5 4 7 C3 C3 C3 90.000
4 7 28 C3 C3 HC 90.000
4 7 29 C3 C3 HC 179.974
4 7 30 C3 C3 HC 90.000
6 4 7 C3 C3 C3 149.999
4 7 28 C3 C3 HC 90.000
4 7 29 C3 C3 HC 179.974
4 7 30 C3 C3 HC 90.000
8 4 7 C3 C3 C3 120.001
4 7 28 C3 C3 HC 90.000
4 7 29 C3 C3 HC 179.974
4 7 30 C3 C3 HC 90.000
5 4 8 C3 C3 C3 149.999
4 8 25 C3 C3 HC 89.999
4 8 26 C3 C3 HC 179.974
4 8 27 C3 C3 HC 89.996
6 4 8 C3 C3 C3 90.000
4 8 25 C3 C3 HC 89.999
4 8 26 C3 C3 HC 179.974
4 8 27 C3 C3 HC 89.996
7 4 8 C3 C3 C3 120.001
4 8 25 C3 C3 HC 89.999
4 8 26 C3 C3 HC 179.974
4 8 27 C3 C3 HC 89.996
9 5 6 C2 C3 C3 150.001
5 6 10 C3 C3 C2 149.999
5 6 24 C3 C3 HC 135.002
23 5 6 HC C3 C3 135.000
5 6 10 C3 C3 C2 149.999
5 6 24 C3 C3 HC 135.002
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 74.998
5 9 11 C3 C2 C2 120.001
5 9 31 C3 C2 HC 120.002
6 5 23 C3 C3 HC 135.000
9 5 23 C2 C3 HC 74.998
24 6 10 HC C3 C2 74.999
10 6 24 C2 C3 HC 74.999
29 7 28 HC C3 HC 90.000
30 7 28 HC C3 HC 179.974
28 7 29 HC C3 HC 90.000
30 7 29 HC C3 HC 90.000
28 7 30 HC C3 HC 179.974
29 7 30 HC C3 HC 90.000
26 8 25 HC C3 HC 90.005
27 8 25 HC C3 HC 179.974
25 8 26 HC C3 HC 90.005
27 8 26 HC C3 HC 90.000
25 8 27 HC C3 HC 179.974
26 8 27 HC C3 HC 90.000
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 36 C2 C3 HC 90.001
11 13 37 C2 C3 HC 179.974
11 13 38 C2 C3 HC 90.004
13 11 14 C3 C2 C3 120.001
11 14 33 C2 C3 HC 90.001
11 14 34 C2 C3 HC 179.974
11 14 35 C2 C3 HC 90.004
16 12 15 C2 C3 C3 107.997
12 15 18 C3 C3 C2 108.001
12 15 39 C3 C3 HC 168.001
12 15 40 C3 C3 HC 84.000
32 12 15 HC C3 C3 63.003
12 15 18 C3 C3 C2 108.001
12 15 39 C3 C3 HC 168.001
12 15 40 C3 C3 HC 84.000
15 12 16 C3 C3 C2 107.997
12 16 17 C3 C2 C2 108.001
12 16 19 C3 C2 C3 126.000
32 12 16 HC C3 C2 171.001
12 16 17 C3 C2 C2 108.001
12 16 19 C3 C2 C3 126.000
15 12 32 C3 C3 HC 63.003
16 12 32 C2 C3 HC 171.001
37 13 36 HC C3 HC 89.995
38 13 36 HC C3 HC 179.974
36 13 37 HC C3 HC 89.995
38 13 37 HC C3 HC 90.000
36 13 38 HC C3 HC 179.974
37 13 38 HC C3 HC 90.000
34 14 33 HC C3 HC 90.000
35 14 33 HC C3 HC 179.974
33 14 34 HC C3 HC 90.000
35 14 34 HC C3 HC 89.995
33 14 35 HC C3 HC 179.974
34 14 35 HC C3 HC 89.995
39 15 18 HC C3 C2 83.998
40 15 18 HC C3 C2 167.998
18 15 39 C2 C3 HC 83.998
40 15 39 HC C3 HC 84.000
18 15 40 C2 C3 HC 167.998
39 15 40 HC C3 HC 84.000
19 16 17 C3 C2 C2 125.998
16 17 18 C2 C2 C2 108.000
16 17 20 C2 C2 C3 126.002
17 16 19 C2 C2 C3 125.998
16 19 41 C2 C3 HC 89.999
16 19 42 C2 C3 HC 179.974
16 19 43 C2 C3 HC 90.004
20 17 18 C3 C2 C2 125.998
18 17 20 C2 C2 C3 125.998
17 20 21 C2 C3 C2 120.003
17 20 44 C2 C3 HC 79.998
17 20 45 C2 C3 HC 159.998
42 19 41 HC C3 HC 90.000
43 19 41 HC C3 HC 179.974
41 19 42 HC C3 HC 90.000
43 19 42 HC C3 HC 89.997
41 19 43 HC C3 HC 179.974
42 19 43 HC C3 HC 89.997
44 20 21 HC C3 C2 159.999
20 21 22 C3 C2 C2 120.000
20 21 46 C3 C2 HC 119.998
45 20 21 HC C3 C2 79.999
20 21 22 C3 C2 C2 120.000
20 21 46 C3 C2 HC 119.998
21 20 44 C2 C3 HC 159.999
45 20 44 HC C3 HC 80.000
21 20 45 C2 C3 HC 79.999
44 20 45 HC C3 HC 80.000
46 21 22 HC C2 C2 120.002
21 22 47 C2 C2 HC 120.002
21 22 48 C2 C2 HC 119.997
22 21 46 C2 C2 HC 120.002
48 22 47 HC C2 HC 120.001
47 22 48 HC C2 HC 120.001
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 28 179.974
5 4 7 29 180.000
5 4 7 30 0.026
6 4 7 28 179.974
6 4 7 29 180.000
6 4 7 30 0.026
8 4 7 28 0.026
8 4 7 29 180.000
8 4 7 30 179.974
5 4 8 25 0.026
5 4 8 26 179.974
5 4 8 27 179.974
6 4 8 25 0.026
6 4 8 26 179.974
6 4 8 27 179.974
7 4 8 25 179.974
7 4 8 26 0.026
7 4 8 27 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 36 179.974
9 11 13 37 179.974
9 11 13 38 0.026
14 11 13 36 0.026
14 11 13 37 0.026
14 11 13 38 179.974
9 11 14 33 0.026
9 11 14 34 179.974
9 11 14 35 179.974
13 11 14 33 179.974
13 11 14 34 0.026
13 11 14 35 0.026
1 12 15 18 179.974
1 12 15 39 0.026
1 12 15 40 0.026
16 12 15 18 0.026
16 12 15 39 179.974
16 12 15 40 179.974
32 12 15 18 179.974
32 12 15 39 0.026
32 12 15 40 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
39 15 18 3 0.026
39 15 18 17 179.974
40 15 18 3 0.026
40 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 22 179.974
17 20 21 46 0.026
44 20 21 22 0.026
44 20 21 46 179.974
45 20 21 22 0.026
45 20 21 46 179.974
20 21 22 47 0.026
20 21 22 48 179.974
46 21 22 47 179.974
46 21 22 48 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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