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ID: API-28831 CAS:105102-22-5 Supplier:APIchem SMILES:Cl[C@@]12C([C@H]3[C@@]([C@](O)([C@@H](C3)C)C(=O)CCl)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C ChemMol.com FORMULA: C22H28Cl2O4
MASS: 427.3613
EXACT MASS: 426.1364647
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 O 5 O 6
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Cl 1 0.0000
Cl 2 5.5438 0.0000
O 3 3.3621 2.1927 0.0000
O 4 0.7672 5.4323 3.3241 0.0000
O 5 5.0947 2.0000 2.1727 5.2672 0.0000
O 6 4.1295 9.6045 7.4127 4.5201 8.8032 0.0000
C 7 2.3864 3.4901 1.4094 2.6458 2.7124 6.1970
C 8 2.4954 4.2573 2.3450 3.0000 3.0533 5.7704
C 9 1.9697 5.1830 3.1403 2.6458 4.0532 4.7859
C 10 1.0000 5.4460 3.2729 1.7320 4.6443 4.1971
C 11 3.3645 2.6458 1.0000 3.5497 1.7321 7.1733
C 12 3.4894 4.0703 2.5794 3.9773 2.4826 6.5758
C 13 1.6780 3.8698 1.6842 1.7321 3.5351 5.7545
C 14 3.9137 3.1154 1.9694 4.2473 1.5046 7.3784
C 15 0.6841 4.8698 2.6832 1.0000 4.4276 4.7666
C 16 1.3006 6.4731 4.2895 2.0074 5.6717 3.1554
C 17 2.7658 6.0097 4.0792 3.5081 4.6401 4.5717
C 18 2.6764 2.8699 0.6883 2.6458 2.7187 6.7459
C 19 2.9038 6.9602 4.9404 3.6691 5.6682 3.6451
C 20 2.3308 7.1663 5.0293 3.0489 6.1223 2.7889
C 21 4.2816 1.7321 1.1756 4.3718 1.0000 8.1648
C 22 4.9119 2.9729 2.5808 5.2245 0.9926 8.3239
C 23 0.6867 6.2305 4.0482 1.1299 5.7422 3.4681
C 24 1.3885 6.9320 4.7477 1.7390 6.3988 2.7889
C 25 3.1095 8.2231 6.0668 3.7312 7.2072 1.8082
C 26 4.5520 1.0001 1.1940 4.4717 1.7321 8.6046
C 27 2.4733 8.0169 5.8324 2.7505 7.4467 1.8082
C 28 3.1644 8.6093 6.4185 3.6126 7.8095 1.0001
H 29 2.9447 4.9269 3.1497 3.5673 3.4745 5.6143
H 30 2.5819 5.1076 3.2108 3.2367 3.7700 5.2175
H 31 3.4795 4.6899 3.1284 4.0584 3.0724 6.2017
H 32 4.0979 4.2021 2.9920 4.5967 2.4087 7.0255
H 33 2.2582 3.2913 1.1415 2.1829 3.1750 6.3624
H 34 1.6414 4.0175 1.9241 1.4155 3.9644 5.7675
H 35 4.2656 3.5843 2.5894 4.6748 1.7584 7.4771
H 36 1.0689 4.5863 2.4548 0.8743 4.4033 5.1855
H 37 3.3731 6.3934 4.5589 4.1212 4.8878 4.7617
H 38 3.0593 5.5951 3.7859 3.7574 4.1144 5.1902
H 39 3.2392 2.3592 0.2570 3.2567 2.1134 7.2512
H 40 3.0129 2.6067 0.7351 2.8292 2.9013 7.1356
H 41 2.1453 3.4169 1.2846 2.0403 3.3295 6.2613
H 42 3.3192 7.5796 5.5503 4.0705 6.2772 3.2850
H 43 3.4642 7.1199 5.1932 4.2314 5.6860 4.0755
H 44 4.9841 3.5928 3.0369 5.3777 1.6088 8.1552
H 45 5.5311 3.0504 3.0643 5.8342 1.0941 8.9160
H 46 4.9175 2.3531 2.2061 5.1420 0.3886 8.5344
H 47 0.1243 5.6201 3.4340 0.8813 5.1309 4.0334
H 48 0.8483 6.1574 4.0182 0.7579 5.8718 3.7837
H 49 1.3025 6.8426 4.6641 1.5955 6.3553 2.9251
H 50 3.9452 1.5990 0.6200 3.8498 2.0319 8.0195
H 51 1.1854 6.6377 4.4831 1.2636 6.2780 3.2896
H 52 1.3723 5.2391 3.2398 0.6200 5.3056 5.0220
H 53 3.6877 8.6535 6.5246 4.3317 7.5325 1.9286
H 54 4.6139 1.0813 1.4010 4.4298 2.3451 8.7244
H 55 3.9472 1.5969 0.6215 3.8521 2.0296 8.0213
H 56 2.8291 8.3431 6.1786 2.9580 7.8909 1.9286
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7320 1.0000 0.0000
C 10 2.0000 1.7321 1.0001 0.0000
C 11 0.9941 1.6117 2.5575 2.9792 0.0000
C 12 1.6117 0.9941 1.8227 2.6956 1.6094 0.0000
C 13 1.0000 1.7320 2.0000 1.7321 1.8227 2.5575
C 14 1.6094 1.6094 2.5961 3.3000 0.9940 0.9940
C 15 1.7321 2.0000 1.7321 1.0000 2.6956 2.9792
C 16 3.0416 2.6903 1.7761 1.0417 4.0197 3.5940
C 17 2.6799 1.7603 1.0416 1.7760 3.3656 2.1808
C 18 1.0000 2.0000 2.6457 2.6458 1.1742 2.4914
C 19 3.5322 2.7088 1.8002 2.0694 4.3177 3.2206
C 20 3.6767 3.0693 2.0694 1.8002 4.5907 3.8053
C 21 1.9693 2.5808 3.5487 3.9679 1.0000 2.3404
C 22 2.5787 2.5787 3.5400 4.2911 1.7763 1.7763
C 23 3.0299 3.0085 2.3088 1.3187 4.0182 3.9922
C 24 3.6913 3.5694 2.7597 1.8377 4.6843 4.5296
C 25 4.7386 4.1543 3.1543 2.7996 5.6671 4.8737
C 26 2.5080 3.3259 4.2203 4.4485 1.7321 3.2679
C 27 4.7502 4.5413 3.6509 2.8242 5.7443 5.4655
C 28 5.1969 4.7851 3.8083 3.1970 6.1739 5.6125
H 29 1.8474 0.8500 1.0163 2.0085 2.3142 1.0126
H 30 1.8352 0.8696 0.6200 1.6201 2.4647 1.3680
H 31 1.9965 1.1149 1.6048 2.5790 2.1907 0.6200
H 32 2.1923 1.6056 2.3524 3.2738 1.9925 0.6201
H 33 1.0812 2.0295 2.5068 2.3451 1.5645 2.6824
H 34 1.5968 2.3451 2.5068 2.0295 2.3102 3.1756
H 35 2.0950 1.8123 2.7147 3.5440 1.6094 0.9014
H 36 1.8397 2.3716 2.2901 1.6200 2.6968 3.2981
H 37 3.1852 2.2140 1.6387 2.3902 3.7725 2.4068
H 38 2.4379 1.4462 1.1173 2.0634 2.9775 1.6329
H 39 1.1766 2.0939 2.9083 3.0875 0.7680 2.3277
H 40 1.6200 2.6200 3.2380 3.1408 1.6203 3.0739
H 41 1.1766 2.0939 2.5121 2.2884 1.7136 2.7865
H 42 4.1438 3.3287 2.4124 2.5785 4.9375 3.8180
H 43 3.7897 2.8771 2.0981 2.5712 4.4786 3.2040
H 44 2.7666 2.5326 3.4170 4.2636 2.1302 1.5943
H 45 3.1892 3.1892 4.1384 4.9074 2.3459 2.3459
H 46 2.5326 2.7666 3.7624 4.4066 1.5943 2.1302
H 47 2.4191 2.4775 1.9071 0.9218 3.4037 3.4707
H 48 3.1845 3.3437 2.7721 1.7745 4.1404 4.3377
H 49 3.6438 3.5684 2.7917 1.8431 4.6341 4.5387
H 50 2.0144 2.9138 3.7461 3.8915 1.4157 3.0229
H 51 3.5716 3.6209 2.9372 1.9465 4.5467 4.6090
H 52 2.8292 3.3533 3.1408 2.2901 3.6369 4.2943
H 53 5.1637 4.4975 3.5076 3.2886 6.0579 5.1322
H 54 2.8075 3.7107 4.5395 4.6432 2.1829 3.7735
H 55 2.0154 2.9144 3.7470 3.8930 1.4156 3.0226
H 56 5.1804 5.0525 4.1983 3.3216 6.1713 5.9982
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.5961 0.0000
C 15 1.0001 3.3000 0.0000
C 16 2.6800 4.2917 1.7604 0.0000
C 17 3.0415 3.1355 2.6902 2.0693 0.0000
C 18 1.0000 2.1425 2.0000 3.6421 3.6421 0.0000
C 19 3.6767 4.1648 3.0693 1.8001 1.0416 4.4288
C 20 3.5322 4.6549 2.7088 1.0416 1.8001 4.4289
C 21 2.6512 1.4094 3.6003 5.0095 4.3099 1.7596
C 22 3.5400 1.0000 4.2911 5.2690 3.9485 2.9411
C 23 2.3641 4.5071 1.3668 1.0000 2.9037 3.3629
C 24 3.0639 5.1179 2.0646 1.0850 3.1541 4.0634
C 25 4.5103 5.7373 3.6103 1.8499 2.7916 5.4453
C 26 2.8754 2.3890 3.8753 5.4737 5.0861 1.8757
C 27 4.1487 6.1240 3.1492 1.8750 3.8200 5.1484
C 28 4.7672 6.3944 3.7858 2.1554 3.6751 5.7550
H 29 2.5325 1.9705 2.5932 2.7529 1.1697 2.8466
H 30 2.3681 2.2698 2.2883 2.3346 0.9027 2.8249
H 31 2.8393 1.6056 3.0651 3.3572 1.6842 2.9546
H 32 3.1606 1.1150 3.5980 4.1271 2.5112 3.0057
H 33 0.6199 2.4828 1.5968 3.2997 3.5371 0.4682
H 34 0.6200 3.1597 1.0812 2.8385 3.5408 1.2648
H 35 3.0949 0.6200 3.6965 4.4767 3.0498 2.7374
H 36 0.8744 3.4488 0.6200 2.3134 3.2823 1.7733
H 37 3.6295 3.3981 3.3101 2.5786 0.6200 4.1701
H 38 2.9920 2.6162 2.8477 2.5712 0.6201 3.4345
H 39 1.5679 1.7543 2.5559 4.1141 3.8345 0.6200
H 40 1.4158 2.6143 2.3716 4.0937 4.2474 0.6200
H 41 0.5572 2.6214 1.4956 3.2208 3.5490 0.6200
H 42 4.2427 4.7728 3.5692 2.0980 1.6387 5.0260
H 43 4.0707 4.1871 3.5631 2.4124 1.1174 4.7377
H 44 3.7624 1.1766 4.4066 5.1864 3.6666 3.3006
H 45 4.1384 1.6200 4.9074 5.8788 4.4907 3.4887
H 46 3.4170 1.1766 4.2636 5.4217 4.3019 2.6785
H 47 1.7507 3.9250 0.7508 1.1767 2.6743 2.7506
H 48 2.3676 4.7428 1.4524 1.6201 3.4654 3.3319
H 49 2.9802 5.0982 1.9853 1.1766 3.2374 3.9777
H 50 2.2733 2.2667 3.2727 4.9045 4.6643 1.2748
H 51 2.8140 5.0899 1.8532 1.4963 3.5000 3.7950
H 52 1.8397 4.4344 1.4158 2.6273 4.0574 2.6009
H 53 5.0176 6.0414 4.1535 2.4032 2.9756 5.9245
H 54 2.9721 2.9472 3.9588 5.6395 5.4621 1.9988
H 55 2.2752 2.2658 3.2747 4.9062 4.6650 1.2767
H 56 4.4993 6.6124 3.5131 2.4336 4.4232 5.4905
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0416 0.0000
C 21 5.2881 5.5898 0.0000
C 22 4.9901 5.5703 1.5917 0.0000
C 23 2.7899 2.0106 4.9518 5.5070 0.0000
C 24 2.7996 1.8500 5.6320 6.1148 0.7026 0.0000
C 25 1.8377 1.0850 6.6670 6.6444 2.6057 2.1555
C 26 6.0102 6.1792 1.0000 2.5417 5.2386 5.9391
C 27 3.1972 2.1555 6.7029 7.1131 1.7868 1.0850
C 28 2.8242 1.8750 7.1649 7.3483 2.5222 1.8750
H 29 2.2082 2.8288 3.2037 2.7862 3.3233 3.7684
H 30 1.9017 2.4392 3.4077 3.1409 2.9264 3.3551
H 31 2.7210 3.4131 2.9594 2.2906 3.8977 4.3641
H 32 3.5442 4.2380 2.5199 1.5282 4.5822 5.0969
H 33 4.2421 4.1446 2.2253 3.3405 2.9439 3.6464
H 34 4.0730 3.7860 3.0220 4.0710 2.3025 2.9979
H 35 4.0913 4.7058 1.9442 0.9061 4.8131 5.3815
H 36 3.6893 3.2988 3.4988 4.4066 1.7183 2.4117
H 37 1.1173 2.0981 4.6698 4.1074 3.4696 3.6571
H 38 1.6387 2.4124 3.8718 3.3743 3.3092 3.6436
H 39 4.7081 4.8255 1.1414 2.4284 3.9224 4.6175
H 40 5.0045 4.9396 1.9015 3.3006 3.6924 4.3937
H 41 4.2227 4.0882 2.3787 3.4887 2.8289 3.5314
H 42 0.6199 1.1172 5.9078 5.5794 3.0944 2.9663
H 43 0.6200 1.6387 5.4115 4.9280 3.3944 3.4195
H 44 4.7010 5.3733 2.1548 0.6200 5.5345 6.1013
H 45 5.5308 6.1510 1.9691 0.6200 6.1269 6.7333
H 46 5.3358 5.8269 1.0923 0.6200 5.5490 6.1906
H 47 2.7878 2.2066 4.3325 4.9245 0.6200 1.3141
H 48 3.4066 2.6232 5.0169 5.7378 0.6201 1.0365
H 49 2.9265 1.9964 5.5713 6.0970 0.6201 0.1709
H 50 5.5458 5.6491 1.0832 2.6624 4.6318 5.3335
H 51 3.2886 2.4033 5.4501 6.0894 0.6285 0.6200
H 52 4.2747 3.6689 4.3603 5.3777 1.7266 2.2798
H 53 1.9464 1.4962 7.0536 6.9083 3.2114 2.7754
H 54 6.3397 6.4174 1.5967 3.1592 5.2965 5.9987
H 55 5.5468 5.6505 1.0812 2.6606 4.6339 5.3356
H 56 3.8171 2.7755 7.1071 7.6081 2.1556 1.4963
C 25 C 26 C 27 C 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 7.2309 0.0000
C 27 1.8751 7.0241 0.0000
C 28 1.0850 7.6093 1.0850 0.0000
H 29 3.8831 4.0454 4.6219 4.6694 0.0000
H 30 3.5057 4.1892 4.2035 4.2648 0.4184 0.0000
H 31 4.4530 3.8777 5.2274 5.2649 0.6059 1.0240
H 32 5.2819 3.5039 6.0021 6.0820 1.4127 1.8204
H 33 5.1295 2.3082 4.7305 5.3786 2.8747 2.7844
H 34 4.6879 3.0569 4.0691 4.8058 3.1285 2.9347
H 35 5.7718 2.9424 6.3421 6.5125 1.8954 2.2671
H 36 4.1545 3.6144 3.4822 4.2292 3.0654 2.8036
H 37 2.9537 5.5045 4.2212 3.9342 1.4666 1.3509
H 38 3.4116 4.7095 4.3814 4.2863 0.6683 0.6260
H 39 5.8721 1.3611 5.7001 6.2542 2.8942 2.9613
H 40 5.9260 1.6746 5.4730 6.1574 3.4664 3.4414
H 41 5.0586 2.4399 4.6140 5.2814 2.9324 2.8212
H 42 1.5080 6.6277 3.1508 2.5773 2.8082 2.5164
H 43 2.2820 6.2021 3.7866 3.3276 2.2237 2.0139
H 44 6.4273 3.1310 7.0553 7.1995 2.5454 2.9377
H 45 7.2191 2.8162 7.7278 7.9454 3.3425 3.7137
H 46 6.9104 1.9713 7.2239 7.5453 3.1329 3.4451
H 47 2.9895 4.6260 2.3984 3.0630 2.8944 2.5233
H 48 3.1436 5.1852 1.9991 2.9035 3.7681 3.3911
H 49 2.3262 5.8528 1.1838 2.0274 3.8054 3.3956
H 50 6.6865 0.6224 6.4184 7.0272 3.6898 3.7833
H 51 2.7754 5.6592 1.4962 2.4336 3.9519 3.5545
H 52 4.3322 4.3199 3.2238 4.1502 4.0022 3.7041
H 53 0.6200 7.6698 2.4337 1.4963 4.1230 3.7764
H 54 7.4426 0.6200 7.0798 7.7391 4.4793 4.5803
H 55 6.6880 0.6200 6.4205 7.0290 3.6901 3.7839
H 56 2.4337 7.3607 0.6200 1.4963 5.1862 4.7681
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8294 0.0000
H 33 3.0748 3.2418 0.0000
H 34 3.4559 3.7756 0.7971 0.0000
H 35 1.3847 0.6504 3.0501 3.6840 0.0000
H 36 3.4785 3.9155 1.3135 0.5869 3.9184 0.0000
H 37 1.8233 2.5979 4.1001 4.1454 3.2021 3.9003
H 38 1.0879 1.9060 3.4084 3.5517 2.4696 3.3915
H 39 2.8726 2.7530 1.0878 1.8848 2.3731 2.3826
H 40 3.5601 3.5581 0.7967 1.4196 3.2284 2.0000
H 41 3.1585 3.3553 0.1546 0.6451 3.1818 1.1752
H 42 3.2969 4.1108 4.8214 4.6051 4.6766 4.1856
H 43 2.6385 3.4250 4.6019 4.5179 4.0220 4.1800
H 44 1.9826 1.1570 3.6568 4.3343 0.7215 4.6034
H 45 2.8118 2.0043 3.9064 4.6543 1.4478 5.0087
H 46 2.7078 2.0252 3.1168 3.8895 1.3749 4.2911
H 47 3.4393 4.0749 2.3409 1.7454 4.2612 1.1793
H 48 4.3161 4.9456 2.8799 2.1443 5.1096 1.5715
H 49 4.3960 5.1145 3.5528 2.8855 5.3799 2.2985
H 50 3.6058 3.3578 1.6930 2.4347 2.8702 2.9945
H 51 4.5254 5.2033 3.3510 2.6343 5.4178 2.0541
H 52 4.4492 4.9127 2.1355 1.3414 4.9156 1.0000
H 53 4.6598 5.4863 5.6331 5.2346 6.0174 4.7166
H 54 4.3695 4.0588 2.3621 3.0273 3.5220 3.6092
H 55 3.6057 3.3571 1.6951 2.4371 2.8692 2.9968
H 56 5.7899 6.5498 5.0532 4.3433 6.8624 3.7627
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7983 0.0000
H 39 4.3078 3.5325 0.0000
H 40 4.7838 4.0532 0.8768 0.0000
H 41 4.1219 3.4469 1.2400 0.8768 0.0000
H 42 1.5715 2.2090 5.3203 5.5930 4.7943 0.0000
H 43 0.8296 1.5716 4.9499 5.3351 4.6000 0.7982
H 44 3.7422 3.0630 2.8534 3.7293 3.7968 5.2667
H 45 4.6017 3.8994 2.9411 3.7968 4.0573 6.1083
H 46 4.5284 3.7628 2.1028 2.9411 3.2704 5.9406
H 47 3.2779 2.9851 3.3041 3.1037 2.2324 3.1978
H 48 4.0478 3.8270 3.9287 3.5639 2.7454 3.7133
H 49 3.7552 3.7094 4.5411 4.2899 3.4337 3.1136
H 50 5.1237 4.3401 0.8378 1.0589 1.8213 6.1581
H 51 4.0485 3.9269 4.3815 4.0530 3.2212 3.5180
H 52 4.6754 4.2580 3.2203 2.6458 1.9817 4.6871
H 53 3.0108 3.5834 6.3188 6.4292 5.5715 1.4482
H 54 5.9188 5.1330 1.6326 1.6093 2.4686 6.9506
H 55 5.1242 4.3405 0.8388 1.0614 1.8235 6.1591
H 56 4.8364 4.9745 6.0656 5.7621 4.9262 3.7621
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 4.5714 0.0000
H 45 5.4293 0.8768 0.0000
H 46 5.3331 1.2400 0.8768 0.0000
H 47 3.3524 4.9812 5.5442 4.9455 0.0000
H 48 4.0078 5.8267 6.3555 5.7151 0.8768 0.0000
H 49 3.5462 6.1008 6.7164 6.1559 1.2400 0.8768
H 50 5.7810 3.1970 3.0500 2.1736 4.0226 4.5658
H 51 3.9048 6.1388 6.7091 6.1029 1.1649 0.5062
H 52 4.8271 5.5958 5.9718 5.2245 1.4912 1.2468
H 53 2.2429 6.6422 7.4625 7.2180 3.5658 3.7591
H 54 6.5787 3.7436 3.4332 2.5913 4.7005 5.1703
H 55 5.7817 3.1955 3.0479 2.1716 4.0246 4.5681
H 56 4.4061 7.5800 8.2260 7.6863 2.7746 2.2044
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 5.2437 0.0000
H 51 0.4492 5.0422 0.0000
H 52 2.1231 3.7010 1.7325 0.0000
H 53 2.9462 7.1443 3.3954 4.9374 0.0000
H 54 5.8975 0.7978 5.6615 4.1950 7.9136 0.0000
H 55 5.2458 0.0026 5.0445 3.7035 7.1457 0.7971
H 56 1.5373 6.7459 1.7091 3.3445 2.9538 7.3706
H 55 H 56
----------------------
H 55 0.0000
H 56 6.7481 0.0000
ATOMIC CHARGES
Cl 1 -0.1139381095
Cl 2 -0.1172617783
O 3 -0.3801966388
O 4 -0.3899933578
O 5 -0.2930617312
O 6 -0.2879176258
C 7 0.0094471406
C 8 -0.0276264534
C 9 -0.0146659466
C 10 0.0864012258
C 11 0.1328804442
C 12 -0.0436739856
C 13 -0.0164438731
C 14 -0.0071766719
C 15 0.0761904892
C 16 0.0293715529
C 17 -0.0444994254
C 18 -0.0561714604
C 19 -0.0301490600
C 20 -0.0545224570
C 21 0.1798005312
C 22 -0.0593648344
C 23 -0.0506200136
C 24 -0.0687746044
C 25 -0.0148392180
C 26 0.0837884392
C 27 -0.0179962114
C 28 0.1786990430
H 29 0.0310363660
H 30 0.0321716304
H 31 0.0271787068
H 32 0.0271787068
H 33 0.0296969739
H 34 0.0296969739
H 35 0.0330310229
H 36 0.0611178995
H 37 0.0271588887
H 38 0.0271588887
H 39 0.0236174103
H 40 0.0236174103
H 41 0.0236174103
H 42 0.0310463372
H 43 0.0310463372
H 44 0.0233417903
H 45 0.0233417903
H 46 0.0233417903
H 47 0.0241649930
H 48 0.0241649930
H 49 0.0241649930
H 50 0.2107743355
H 51 0.0582349352
H 52 0.2098505905
H 53 0.0655500086
H 54 0.0508677106
H 55 0.0508677106
H 56 0.0652779868
BOND ANGLES
15 10 1 C3 C3 Cl 40.002
16 10 1 C3 C3 Cl 79.117
14 11 3 C3 C3 O3 161.951
11 3 50 C3 O3 HO 119.994
21 11 3 C2 C3 O3 72.000
11 3 50 C3 O3 HO 119.994
36 15 4 HC C3 O3 59.999
15 4 52 C3 O3 HO 120.001
11 7 8 C3 C3 C3 107.850
7 8 9 C3 C3 C3 120.001
7 8 12 C3 C3 C3 107.850
7 8 29 C3 C3 HC 173.929
13 7 8 C3 C3 C3 120.001
7 8 9 C3 C3 C3 120.001
7 8 12 C3 C3 C3 107.850
7 8 29 C3 C3 HC 173.929
18 7 8 C3 C3 C3 179.974
7 8 9 C3 C3 C3 120.001
7 8 12 C3 C3 C3 107.850
7 8 29 C3 C3 HC 173.929
8 7 11 C3 C3 C3 107.850
7 11 3 C3 C3 O3 89.948
7 11 14 C3 C3 C3 108.101
7 11 21 C3 C3 C2 161.947
13 7 11 C3 C3 C3 132.149
7 11 3 C3 C3 O3 89.948
7 11 14 C3 C3 C3 108.101
7 11 21 C3 C3 C2 161.947
18 7 11 C3 C3 C3 72.150
7 11 3 C3 C3 O3 89.948
7 11 14 C3 C3 C3 108.101
7 11 21 C3 C3 C2 161.947
8 7 13 C3 C3 C3 120.001
7 13 15 C3 C3 C3 120.001
7 13 33 C3 C3 HC 80.000
7 13 34 C3 C3 HC 160.009
11 7 13 C3 C3 C3 132.149
7 13 15 C3 C3 C3 120.001
7 13 33 C3 C3 HC 80.000
7 13 34 C3 C3 HC 160.009
18 7 13 C3 C3 C3 59.999
7 13 15 C3 C3 C3 120.001
7 13 33 C3 C3 HC 80.000
7 13 34 C3 C3 HC 160.009
8 7 18 C3 C3 C3 179.974
7 18 39 C3 C3 HC 90.000
7 18 40 C3 C3 HC 179.974
7 18 41 C3 C3 HC 90.000
11 7 18 C3 C3 C3 72.150
7 18 39 C3 C3 HC 90.000
7 18 40 C3 C3 HC 179.974
7 18 41 C3 C3 HC 90.000
13 7 18 C3 C3 C3 59.999
7 18 39 C3 C3 HC 90.000
7 18 40 C3 C3 HC 179.974
7 18 41 C3 C3 HC 90.000
12 8 9 C3 C3 C3 132.149
8 9 10 C3 C3 C3 120.001
8 9 17 C3 C3 C3 119.121
8 9 30 C3 C3 HC 59.563
29 8 9 HC C3 C3 66.071
8 9 10 C3 C3 C3 120.001
8 9 17 C3 C3 C3 119.121
8 9 30 C3 C3 HC 59.563
9 8 12 C3 C3 C3 132.149
8 12 14 C3 C3 C3 108.101
8 12 31 C3 C3 HC 83.968
8 12 32 C3 C3 HC 167.927
29 8 12 HC C3 C3 66.079
8 12 14 C3 C3 C3 108.101
8 12 31 C3 C3 HC 83.968
8 12 32 C3 C3 HC 167.927
9 8 29 C3 C3 HC 66.071
12 8 29 C3 C3 HC 66.079
17 9 10 C3 C3 C3 120.878
9 10 1 C3 C3 Cl 160.000
9 10 15 C3 C3 C3 119.998
9 10 16 C3 C3 C3 120.883
30 9 10 HC C3 C3 179.565
9 10 1 C3 C3 Cl 160.000
9 10 15 C3 C3 C3 119.998
9 10 16 C3 C3 C3 120.883
10 9 17 C3 C3 C3 120.878
9 17 19 C3 C3 C3 119.565
9 17 37 C3 C3 HC 160.285
9 17 38 C3 C3 HC 80.145
30 9 17 HC C3 C3 59.557
9 17 19 C3 C3 C3 119.565
9 17 37 C3 C3 HC 160.285
9 17 38 C3 C3 HC 80.145
10 9 30 C3 C3 HC 179.565
17 9 30 C3 C3 HC 59.557
1 10 15 Cl C3 C3 40.002
10 15 4 C3 C3 O3 120.001
10 15 36 C3 C3 HC 179.974
16 10 15 C3 C3 C3 119.119
10 15 4 C3 C3 O3 120.001
10 15 36 C3 C3 HC 179.974
1 10 16 Cl C3 C3 79.117
10 16 20 C3 C3 C2 119.559
10 16 23 C3 C3 C3 80.436
10 16 24 C3 C3 C2 119.554
15 10 16 C3 C3 C3 119.119
10 16 20 C3 C3 C2 119.559
10 16 23 C3 C3 C3 80.436
10 16 24 C3 C3 C2 119.554
3 11 14 O3 C3 C3 161.951
11 14 22 C3 C3 C3 125.951
11 14 35 C3 C3 HC 171.073
21 11 14 C2 C3 C3 89.952
11 14 22 C3 C3 C3 125.951
11 14 35 C3 C3 HC 171.073
3 11 21 O3 C3 C2 72.000
11 21 26 C3 C2 C3 120.002
14 11 21 C3 C3 C2 89.952
11 21 26 C3 C2 C3 120.002
31 12 14 HC C3 C3 167.931
12 14 22 C3 C3 C3 125.951
12 14 35 C3 C3 HC 62.975
32 12 14 HC C3 C3 83.971
12 14 22 C3 C3 C3 125.951
12 14 35 C3 C3 HC 62.975
14 12 31 C3 C3 HC 167.931
32 12 31 HC C3 HC 83.959
14 12 32 C3 C3 HC 83.971
31 12 32 HC C3 HC 83.959
33 13 15 HC C3 C3 159.999
13 15 4 C3 C3 O3 120.001
13 15 36 C3 C3 HC 60.002
34 13 15 HC C3 C3 79.990
13 15 4 C3 C3 O3 120.001
13 15 36 C3 C3 HC 60.002
15 13 33 C3 C3 HC 159.999
34 13 33 HC C3 HC 80.009
15 13 34 C3 C3 HC 79.990
33 13 34 HC C3 HC 80.009
35 14 22 HC C3 C3 62.976
14 22 44 C3 C3 HC 90.000
14 22 45 C3 C3 HC 179.974
14 22 46 C3 C3 HC 90.000
22 14 35 C3 C3 HC 62.976
4 15 36 O3 C3 HC 59.999
23 16 20 C3 C3 C2 160.005
16 20 25 C3 C2 C2 120.881
24 16 20 C2 C3 C2 120.887
16 20 25 C3 C2 C2 120.881
20 16 23 C2 C3 C3 160.005
16 23 47 C3 C3 HC 90.008
16 23 48 C3 C3 HC 179.974
16 23 49 C3 C3 HC 90.004
24 16 23 C2 C3 C3 39.118
16 23 47 C3 C3 HC 90.008
16 23 48 C3 C3 HC 179.974
16 23 49 C3 C3 HC 90.004
20 16 24 C2 C3 C2 120.887
16 24 27 C3 C2 C2 119.559
16 24 51 C3 C2 HC 120.227
23 16 24 C3 C3 C2 39.118
16 24 27 C3 C2 C2 119.559
16 24 51 C3 C2 HC 120.227
37 17 19 HC C3 C3 80.150
17 19 20 C3 C3 C2 119.556
17 19 42 C3 C3 HC 160.301
17 19 43 C3 C3 HC 80.155
38 17 19 HC C3 C3 160.291
17 19 20 C3 C3 C2 119.556
17 19 42 C3 C3 HC 160.301
17 19 43 C3 C3 HC 80.155
19 17 37 C3 C3 HC 80.150
38 17 37 HC C3 HC 80.140
19 17 38 C3 C3 HC 160.291
37 17 38 HC C3 HC 80.140
40 18 39 HC C3 HC 90.000
41 18 39 HC C3 HC 179.974
39 18 40 HC C3 HC 90.000
41 18 40 HC C3 HC 90.000
39 18 41 HC C3 HC 179.974
40 18 41 HC C3 HC 90.000
42 19 20 HC C3 C2 80.142
19 20 25 C3 C2 C2 119.560
43 19 20 HC C3 C2 160.288
19 20 25 C3 C2 C2 119.560
20 19 42 C2 C3 HC 80.142
43 19 42 HC C3 HC 80.146
20 19 43 C2 C3 HC 160.288
42 19 43 HC C3 HC 80.146
45 22 44 HC C3 HC 90.000
46 22 44 HC C3 HC 179.974
44 22 45 HC C3 HC 90.000
46 22 45 HC C3 HC 90.000
44 22 46 HC C3 HC 179.974
45 22 46 HC C3 HC 90.000
48 23 47 HC C3 HC 89.997
49 23 47 HC C3 HC 179.974
47 23 48 HC C3 HC 89.997
49 23 48 HC C3 HC 89.991
47 23 49 HC C3 HC 179.974
48 23 49 HC C3 HC 89.991
51 24 27 HC C2 C2 120.214
24 27 28 C2 C2 C2 119.552
24 27 56 C2 C2 HC 120.222
27 24 51 C2 C2 HC 120.214
53 25 28 HC C2 C2 120.223
28 25 53 C2 C2 HC 120.223
55 26 54 HC C3 HC 80.004
54 26 55 HC C3 HC 80.004
56 27 28 HC C2 C2 120.226
28 27 56 C2 C2 HC 120.226
TORSION ANGLES
7 11 3 50 179.974
14 11 3 50 0.026
21 11 3 50 0.026
10 15 4 52 179.974
13 15 4 52 0.026
36 15 4 52 0.026
11 7 8 9 179.974
11 7 8 12 0.026
11 7 8 29 0.026
13 7 8 9 0.026
13 7 8 12 179.974
13 7 8 29 179.974
18 7 8 9 180.000
18 7 8 12 180.000
18 7 8 29 180.000
8 7 11 3 179.974
8 7 11 14 0.026
8 7 11 21 179.974
13 7 11 3 0.026
13 7 11 14 179.974
13 7 11 21 0.026
18 7 11 3 0.026
18 7 11 14 179.974
18 7 11 21 0.026
8 7 13 15 0.026
8 7 13 33 179.974
8 7 13 34 179.974
11 7 13 15 179.974
11 7 13 33 0.026
11 7 13 34 0.026
18 7 13 15 179.974
18 7 13 33 0.026
18 7 13 34 0.026
8 7 18 39 180.000
8 7 18 40 180.000
8 7 18 41 180.000
11 7 18 39 0.026
11 7 18 40 180.000
11 7 18 41 179.974
13 7 18 39 179.974
13 7 18 40 180.000
13 7 18 41 0.026
7 8 9 10 0.026
7 8 9 17 179.974
7 8 9 30 179.974
12 8 9 10 179.974
12 8 9 17 0.026
12 8 9 30 0.026
29 8 9 10 179.974
29 8 9 17 0.026
29 8 9 30 0.026
7 8 12 14 0.026
7 8 12 31 179.974
7 8 12 32 179.974
9 8 12 14 179.974
9 8 12 31 0.026
9 8 12 32 0.026
29 8 12 14 179.974
29 8 12 31 0.026
29 8 12 32 0.026
8 9 10 1 0.026
8 9 10 15 0.026
8 9 10 16 179.974
17 9 10 1 179.974
17 9 10 15 179.974
17 9 10 16 0.026
30 9 10 1 0.026
30 9 10 15 0.026
30 9 10 16 179.974
8 9 17 19 179.974
8 9 17 37 0.026
8 9 17 38 0.026
10 9 17 19 0.026
10 9 17 37 179.974
10 9 17 38 179.974
30 9 17 19 179.974
30 9 17 37 0.026
30 9 17 38 0.026
1 10 15 4 0.026
1 10 15 13 179.974
1 10 15 36 180.000
9 10 15 4 179.974
9 10 15 13 0.026
9 10 15 36 180.000
16 10 15 4 0.026
16 10 15 13 179.974
16 10 15 36 180.000
1 10 16 20 179.974
1 10 16 23 0.026
1 10 16 24 0.026
9 10 16 20 0.026
9 10 16 23 179.974
9 10 16 24 179.974
15 10 16 20 179.974
15 10 16 23 0.026
15 10 16 24 0.026
3 11 14 12 179.974
3 11 14 22 0.026
3 11 14 35 179.974
7 11 14 12 0.026
7 11 14 22 179.974
7 11 14 35 0.026
21 11 14 12 179.974
21 11 14 22 0.026
21 11 14 35 179.974
3 11 21 5 179.974
3 11 21 26 0.026
7 11 21 5 179.974
7 11 21 26 0.026
14 11 21 5 0.026
14 11 21 26 179.974
8 12 14 11 0.026
8 12 14 22 179.974
8 12 14 35 179.974
31 12 14 11 179.974
31 12 14 22 0.026
31 12 14 35 0.026
32 12 14 11 179.974
32 12 14 22 0.026
32 12 14 35 0.026
7 13 15 4 179.974
7 13 15 10 0.026
7 13 15 36 179.974
33 13 15 4 0.026
33 13 15 10 179.974
33 13 15 36 0.026
34 13 15 4 0.026
34 13 15 10 179.974
34 13 15 36 0.026
11 14 22 44 179.974
11 14 22 45 180.000
11 14 22 46 0.026
12 14 22 44 0.026
12 14 22 45 180.000
12 14 22 46 179.974
35 14 22 44 0.026
35 14 22 45 180.000
35 14 22 46 179.974
10 16 20 19 0.026
10 16 20 25 179.974
23 16 20 19 179.974
23 16 20 25 0.026
24 16 20 19 179.974
24 16 20 25 0.026
10 16 23 47 0.026
10 16 23 48 179.974
10 16 23 49 179.974
20 16 23 47 179.974
20 16 23 48 0.026
20 16 23 49 0.026
24 16 23 47 179.974
24 16 23 48 0.026
24 16 23 49 0.026
10 16 24 27 179.974
10 16 24 51 0.026
20 16 24 27 0.026
20 16 24 51 179.974
23 16 24 27 179.974
23 16 24 51 0.026
9 17 19 20 0.026
9 17 19 42 179.974
9 17 19 43 179.974
37 17 19 20 179.974
37 17 19 42 0.026
37 17 19 43 0.026
38 17 19 20 179.974
38 17 19 42 0.026
38 17 19 43 0.026
17 19 20 16 0.026
17 19 20 25 179.974
42 19 20 16 179.974
42 19 20 25 0.026
43 19 20 16 179.974
43 19 20 25 0.026
16 20 25 28 0.026
16 20 25 53 179.974
19 20 25 28 179.974
19 20 25 53 0.026
5 21 26 2 0.026
5 21 26 54 179.974
5 21 26 55 179.974
11 21 26 2 179.974
11 21 26 54 0.026
11 21 26 55 0.026
16 24 27 28 0.026
16 24 27 56 179.974
51 24 27 28 179.974
51 24 27 56 0.026
20 25 28 6 179.974
20 25 28 27 0.026
53 25 28 6 0.026
53 25 28 27 179.974
24 27 28 6 179.974
24 27 28 25 0.026
56 27 28 6 0.026
56 27 28 25 179.974
CHIRAL ATOMS
C 7 is chiral: clockwise
C 8 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 10 is chiral: clockwise
C 11 is chiral: clockwise
C 14 is chiral: clockwise
C 15 is chiral: counterclockwise
C 16 is chiral: clockwise
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