|
Toremifene |
|
|
|
ID: API-30007 CAS:89778-26-7 Supplier:APIchem SMILES:ClCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C26H28ClNO
MASS: 405.9596
EXACT MASS: 405.1859422
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 7.2111 0.0000
N 3 9.0000 2.6458 0.0000
C 4 3.4641 4.0000 6.2450 0.0000
C 5 2.6458 4.5826 6.5574 1.0000 0.0000
C 6 4.3589 3.0000 5.2915 1.0000 1.7320 0.0000
C 7 1.7321 5.5678 7.5498 1.7320 1.0000 2.6457
C 8 3.6056 4.5826 7.0000 1.0000 1.7320 1.7320
C 9 3.0000 4.3589 6.0000 1.7321 1.0001 2.0000
C 10 5.1962 2.6457 5.1962 1.7320 2.6457 1.0000
C 11 4.5826 2.6457 4.5826 1.7320 2.0000 1.0000
C 12 1.0000 6.2450 8.0000 2.6458 1.7321 3.4641
C 13 6.2450 1.0000 3.4641 3.0000 3.6055 2.0000
C 14 6.0828 1.7320 4.3589 2.6457 3.4641 1.7320
C 15 5.5678 1.7320 3.6056 2.6457 3.0000 1.7320
C 16 3.0000 5.5678 7.9373 1.7320 2.0000 2.6457
C 17 4.5827 4.3589 6.9283 1.7321 2.6458 2.0000
C 18 4.0000 3.4641 5.0000 2.0000 1.7321 1.7321
C 19 2.6457 5.1962 6.5574 2.6458 1.7321 3.0000
C 20 8.5440 1.7320 1.0001 5.5678 6.0000 4.5826
C 21 7.5498 1.0000 1.7321 4.5826 5.0000 3.6055
C 22 3.6056 6.2450 8.7178 2.6458 3.0000 3.4641
C 23 5.0001 5.1962 7.8103 2.6458 3.4641 3.0000
C 24 4.5826 3.6056 4.5826 3.0000 2.6458 2.6458
C 25 3.4641 5.2915 6.2450 3.4641 2.6458 3.6055
C 26 4.5826 6.0828 8.6603 3.0000 3.6055 3.6056
C 27 4.3589 4.5826 5.2915 3.6055 3.0000 3.4641
C 28 10.0000 3.4641 1.0000 7.2111 7.5498 6.2450
C 29 8.5440 3.0000 1.0000 6.0828 6.2450 5.1962
H 30 2.1830 5.3983 7.5384 1.4155 1.0812 2.4059
H 31 1.4156 6.1177 8.1542 2.1829 1.5967 3.1512
H 32 5.2331 3.1408 5.7415 1.8397 2.8292 1.4158
H 33 4.2029 3.1408 4.8212 1.8397 1.7733 1.4158
H 34 1.0812 6.5415 8.1307 3.1512 2.1829 3.8917
H 35 1.5967 5.7557 7.4204 2.4059 1.4156 3.1022
H 36 6.6019 1.8397 4.4727 3.1408 4.0130 2.2901
H 37 5.8193 1.8397 3.2069 3.1408 3.3533 2.2901
H 38 2.3801 5.8193 8.0774 1.8397 1.7732 2.8292
H 39 5.0105 3.7980 6.3988 1.8397 2.8292 1.7733
H 40 4.3433 2.9435 4.7206 1.7732 1.8397 1.2347
H 41 2.0699 5.7415 7.1725 2.8292 1.8397 3.3533
H 42 9.1464 2.1829 1.0813 6.1177 6.5860 5.1245
H 43 8.5212 1.4155 1.5969 5.3983 5.9239 4.3997
H 44 6.9482 1.0813 2.1829 4.0630 4.4225 3.1102
H 45 7.6120 1.5968 1.4155 4.8385 5.1441 3.8982
H 46 3.4850 6.8428 9.2901 3.1408 3.3533 4.0131
H 47 5.6200 5.2330 7.8743 3.1408 4.0130 3.3533
H 48 5.1927 3.2069 3.9755 3.3533 3.1408 2.8292
H 49 3.5191 5.8808 6.7055 4.0130 3.1408 4.2100
H 50 5.0105 6.6018 9.2024 3.6200 4.2100 4.2100
H 51 4.8707 4.8212 5.2100 4.2100 3.6200 4.0130
H 52 7.9825 2.4825 1.1766 5.4651 5.6452 4.5762
H 53 8.3093 3.3533 1.6199 6.0634 6.1257 5.2330
H 54 9.1131 3.5505 1.1766 6.7008 6.8484 5.8161
H 55 10.0192 3.8121 1.1766 7.3846 7.6458 6.4446
H 56 10.6200 4.0131 1.6200 7.8144 8.1661 6.8428
H 57 10.0192 3.1995 1.1766 7.0878 7.5040 6.1022
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 1.7321 2.6458 0.0000
C 10 3.4641 2.0000 3.0000 0.0000
C 11 3.0000 2.6457 1.7321 1.7320 0.0000
C 12 1.0001 3.0000 2.0000 4.3589 3.6056 0.0000
C 13 4.5826 3.6055 3.4641 1.7320 1.7320 5.2915
C 14 4.3589 3.0000 3.6056 1.0000 2.0000 5.1962
C 15 4.0000 3.4641 2.6458 2.0000 1.0000 4.5826
C 16 1.7320 1.0000 3.0000 3.0000 3.4641 2.6458
C 17 3.0000 1.0001 3.4642 1.7321 3.0000 4.0001
C 18 2.6458 3.0000 1.0000 2.6458 1.0001 3.0000
C 19 2.0000 3.4641 1.0000 4.0000 2.6458 1.7320
C 20 7.0000 6.2450 5.5678 4.3589 4.0000 7.5498
C 21 6.0000 5.2915 4.5826 3.4641 3.0000 6.5574
C 22 2.6458 1.7321 4.0001 3.6056 4.3589 3.4642
C 23 3.6055 1.7321 4.3590 2.6458 4.0000 4.5826
C 24 3.4641 4.0000 1.7320 3.4641 1.7321 3.6055
C 25 3.0000 4.3589 1.7320 4.5826 3.0000 2.6457
C 26 3.4641 2.0000 4.5826 3.4641 4.5826 4.3590
C 27 3.6056 4.5826 2.0000 4.3589 2.6458 3.4641
C 28 8.5440 7.9373 7.0000 6.0828 5.5678 9.0000
C 29 7.2111 6.9282 5.5678 5.2915 4.3589 7.5498
H 30 0.6200 1.4331 2.0296 3.1021 2.9561 1.5969
H 31 0.6200 2.1943 2.3451 3.8917 3.5889 1.0813
H 32 3.5192 1.7733 3.3533 0.6201 2.2901 4.4727
H 33 2.7431 2.8292 1.2347 2.2901 0.6201 3.2069
H 34 1.5968 3.5888 2.1943 4.8281 3.8982 0.6199
H 35 1.0813 2.9561 1.4332 4.0507 3.1102 0.6200
H 36 4.8708 3.3533 4.2101 1.4158 2.6200 5.7415
H 37 4.3433 4.0130 2.8292 2.6200 1.4158 4.8212
H 38 1.2347 1.4158 2.7431 3.3533 3.5191 2.0699
H 39 3.3533 1.4158 3.5192 1.2347 2.7431 4.3434
H 40 2.8292 2.7430 1.4158 2.0698 0.3800 3.3533
H 41 1.7733 3.5191 1.4158 4.3433 3.1408 1.2346
H 42 7.5856 6.7558 6.1774 4.8281 4.5875 8.1542
H 43 6.9193 5.9981 5.5908 4.0506 3.9399 7.5384
H 44 5.4216 4.8263 3.9716 3.1022 2.4267 5.9534
H 45 6.1381 5.6193 4.6148 3.8917 3.1671 6.6126
H 46 2.8292 2.2901 4.3434 4.2101 4.8708 3.5192
H 47 4.2100 2.2901 4.8708 2.8292 4.3433 5.1928
H 48 4.0131 4.3433 2.2901 3.5191 1.8397 4.2100
H 49 3.3533 4.8707 2.2900 5.1927 3.6200 2.8291
H 50 4.0130 2.6200 5.1928 4.0130 5.1927 4.8708
H 51 4.2100 5.1927 2.6199 4.8707 3.1408 4.0130
H 52 6.6177 6.3082 4.9941 4.6842 3.7437 6.9853
H 53 7.0643 6.9559 5.3763 5.4428 4.3318 7.3256
H 54 7.8087 7.5482 6.1504 5.9015 4.9753 8.1225
H 55 8.6289 8.1613 7.0274 6.3723 5.6972 9.0213
H 56 9.1610 8.5255 7.6200 6.6486 6.1810 9.6200
H 57 8.5036 7.7565 7.0274 5.8449 5.5055 9.0213
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 4.5826 4.0000 4.3589 0.0000
C 17 3.4641 2.6458 3.6056 1.7321 0.0000
C 18 2.6458 3.0000 1.7321 3.6056 3.6056 0.0000
C 19 4.3589 4.5826 3.4641 3.6055 4.3590 1.7320
C 20 2.6457 3.4641 3.0000 7.2111 6.0828 4.5826
C 21 1.7320 2.6457 2.0000 6.2450 5.1962 3.6056
C 22 5.2915 4.5826 5.1962 1.0001 2.0000 4.5827
C 23 4.3589 3.4641 4.5826 2.0000 1.0000 4.5826
C 24 3.0000 3.6055 2.0000 4.5826 4.5826 1.0000
C 25 4.5826 5.0000 3.6056 4.5826 5.1962 2.0000
C 26 5.1962 4.3589 5.2915 1.7321 1.7320 5.0001
C 27 4.0000 4.5826 3.0000 5.0000 5.2915 1.7320
C 28 4.3589 5.1962 4.5826 8.8882 7.8103 6.0000
C 29 3.6056 4.5826 3.4641 7.8102 7.0000 4.5826
H 30 4.3997 4.0506 3.9399 1.1266 2.4267 2.8114
H 31 5.1245 4.8281 4.5875 1.6278 3.1671 3.2657
H 32 2.2901 1.4158 2.6200 2.7431 1.2347 3.1409
H 33 2.2901 2.6200 1.4158 3.5192 3.3533 0.3800
H 34 5.6193 5.6148 4.8385 3.2656 4.5875 3.1671
H 35 4.8263 4.8211 4.0630 2.8113 3.9400 2.4267
H 36 1.4158 0.6201 2.2901 4.3433 2.8292 3.6201
H 37 1.4158 2.2901 0.6201 4.8708 4.2101 1.8397
H 38 4.8212 4.3433 4.4726 0.6200 2.2901 3.4849
H 39 2.9436 2.0699 3.2069 2.2901 0.6200 3.4850
H 40 2.0699 2.3800 1.2347 3.4849 3.2070 0.6201
H 41 4.8708 5.0104 4.0131 3.4849 4.4727 2.2901
H 42 3.1512 3.8917 3.5889 7.7334 6.5339 5.1957
H 43 2.4059 3.1021 2.9561 6.9829 5.7469 4.6339
H 44 1.4156 2.4059 1.4332 5.7557 4.8211 2.9898
H 45 2.1829 3.1512 2.1944 6.5415 5.6149 3.6167
H 46 5.8809 5.1927 5.7415 1.4158 2.6200 5.0105
H 47 4.4726 3.5192 4.8212 2.6200 1.4157 5.0105
H 48 2.7431 3.4849 1.7733 5.0104 4.8213 1.4158
H 49 5.1927 5.6199 4.2100 5.0104 5.7415 2.6199
H 50 5.7415 4.8708 5.8808 2.2901 2.2900 5.6200
H 51 4.3433 5.0104 3.3533 5.6199 5.8809 2.2900
H 52 3.0148 4.0019 2.8442 7.1917 6.3870 4.0019
H 53 3.8242 4.8212 3.5192 7.7951 7.1151 4.4186
H 54 4.2047 5.1724 4.0841 8.4290 7.6142 5.1724
H 55 4.6403 5.5323 4.7390 9.0888 8.1044 6.0319
H 56 4.9340 5.7415 5.1927 9.4829 8.3705 6.6200
H 57 4.1517 4.9156 4.5067 8.7271 7.5558 6.0319
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.2450 0.0000
C 21 5.2915 1.0000 0.0000
C 22 4.5826 7.9373 7.0000 0.0000
C 23 5.1962 6.9282 6.0828 1.7320 0.0000
C 24 2.0000 4.3589 3.4641 5.5678 5.5678 0.0000
C 25 1.0000 6.0828 5.1962 5.5678 6.0828 1.7320
C 26 5.2915 7.8102 6.9282 1.0000 1.0000 6.0000
C 27 1.7320 5.1962 4.3589 6.0000 6.2450 1.0000
C 28 7.5498 1.7321 2.6458 9.6437 8.6603 5.5678
C 29 6.0000 1.7321 2.0000 8.6603 7.9373 4.0000
H 30 2.5069 6.9193 5.9239 2.0783 2.9898 3.7220
H 31 2.5068 7.5856 6.5860 2.3875 3.6167 4.0761
H 32 4.3434 4.8708 4.0130 3.2069 2.0699 4.0131
H 33 2.0699 4.3433 3.3533 4.4727 4.3434 1.2347
H 34 1.6279 7.7497 6.7707 4.0761 5.1957 3.6167
H 35 1.1266 7.0009 6.0148 3.7221 4.6339 2.9898
H 36 5.1928 3.5192 2.8292 4.8212 3.5191 4.2101
H 37 3.5191 2.7431 1.7733 5.7415 5.1928 1.7732
H 38 3.2070 7.4070 6.4222 1.4158 2.6200 4.4187
H 39 4.4727 5.5285 4.6695 2.6200 1.4158 4.4187
H 40 2.2901 4.2029 3.2069 4.4187 4.2029 1.4158
H 41 0.6200 6.8428 5.8809 4.4187 5.2331 2.6200
H 42 6.8637 0.6200 1.5967 8.4274 7.3421 4.9779
H 43 6.3409 0.6200 1.0812 7.6548 6.5469 4.5429
H 44 4.6716 1.5967 0.6200 6.5508 5.7470 2.8556
H 45 5.2294 1.0812 0.6200 7.3456 6.5339 3.3039
H 46 4.8213 8.5255 7.5792 0.6200 2.2901 5.9770
H 47 5.7415 6.9559 6.1647 2.2900 0.6200 5.9770
H 48 2.6200 3.7980 2.9436 5.9770 5.8194 0.6200
H 49 1.4157 6.6018 5.7415 5.9770 6.6018 2.2900
H 50 5.8809 8.3333 7.4716 1.4157 1.4158 6.6200
H 51 2.2900 5.2330 4.4726 6.6200 6.8428 1.4157
H 52 5.4719 1.5201 1.4956 8.0403 7.3294 3.4769
H 53 5.7153 2.2901 2.3716 8.6824 8.0774 3.7289
H 54 6.5442 2.1115 2.5558 9.2803 8.5469 4.5475
H 55 7.5040 2.1115 2.9083 9.8834 8.9863 5.5055
H 56 8.1660 2.2901 3.2380 10.2247 9.2024 6.1810
H 57 7.6458 1.5201 2.5121 9.4387 8.3675 5.6972
C 25 C 26 C 27 C 28 C 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 6.2450 0.0000
C 27 1.0000 6.5575 0.0000
C 28 7.2111 9.5394 6.2450 0.0000
C 29 5.5678 8.7178 4.5826 1.7320 0.0000
H 30 3.4977 2.8555 4.0024 8.5212 7.2796 0.0000
H 31 3.4977 3.3039 4.1712 9.1464 7.8279 0.7971
H 32 5.0105 2.9435 4.8708 6.6019 5.8809 3.0690
H 33 2.3800 4.8213 2.0698 5.8193 4.4726 2.8258
H 34 2.3875 4.9779 3.3039 9.1281 7.6120 2.2064
H 35 2.0783 4.5430 2.8556 8.4201 6.9482 1.6889
H 36 5.6200 4.4726 5.1928 5.2331 4.8213 4.5177
H 37 3.4849 5.8809 2.7430 4.2029 2.9435 4.3562
H 38 4.2029 2.2901 4.7206 9.0479 7.8743 0.7184
H 39 5.2331 2.2901 5.2101 7.2598 6.5242 2.8283
H 40 2.6200 4.7206 2.2901 5.7153 4.4187 2.8610
H 41 1.4158 5.2101 2.2901 8.1660 6.6200 2.3585
H 42 6.7003 8.2506 5.8077 1.4156 2.0295 7.4855
H 43 6.2748 7.4596 5.4395 2.1830 2.3452 6.7846
H 44 4.5868 6.5470 3.7688 3.1512 2.1943 5.3731
H 45 5.0181 7.3422 4.1189 2.4059 1.4332 6.1230
H 46 5.8194 1.4158 6.3328 10.2247 9.2024 2.3361
H 47 6.6018 1.4158 6.7055 8.6824 8.0774 3.5973
H 48 2.2901 6.3328 1.4158 4.9562 3.3800 4.2219
H 49 0.6200 6.7055 1.4158 7.6540 5.9770 3.8988
H 50 6.8428 0.6200 7.1725 10.0650 9.2900 3.4160
H 51 1.4158 7.1725 0.6200 6.1257 4.4186 4.6187
H 52 5.1005 8.1023 4.1339 2.1114 0.6200 6.6726
H 53 5.2004 8.8105 4.2029 2.2900 0.6200 7.1846
H 54 6.0624 9.3340 5.0675 1.5200 0.6200 7.8886
H 55 7.0878 9.8364 6.1022 0.6200 1.5200 8.6503
H 56 7.8144 10.0958 6.8428 0.6200 2.2901 9.1325
H 57 7.3846 9.2745 6.4445 0.6200 2.1114 8.4359
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.8654 0.0000
H 33 3.3572 2.8060 0.0000
H 34 1.6888 4.9904 3.4289 0.0000
H 35 1.4515 4.2428 2.6630 0.7971 0.0000
H 36 5.3074 1.6200 3.2401 6.1817 5.3920 0.0000
H 37 4.9496 3.2401 1.6200 5.0067 4.2619 2.8060
H 38 1.0202 3.1864 3.4641 2.6882 2.3069 4.7432
H 39 3.6052 0.6582 3.1865 4.9034 4.2030 2.2146
H 40 3.4355 2.6009 0.2400 3.6052 2.8284 3.0000
H 41 2.1694 4.6201 2.6008 1.0202 0.7184 5.6084
H 42 8.1652 5.3074 4.9496 8.3626 7.6101 3.8654
H 43 7.4855 4.5177 4.3562 7.7850 7.0160 3.0690
H 44 6.0150 3.6871 2.7467 6.1564 5.4046 2.7170
H 45 6.7407 4.4691 3.4185 6.7710 6.0432 3.3947
H 46 2.4459 3.8242 4.9341 4.1068 3.8679 5.4400
H 47 4.2354 2.2145 4.7432 5.8036 5.2253 3.4641
H 48 4.6305 4.1078 1.5143 4.2354 3.5973 4.0602
H 49 3.7874 5.6083 2.9999 2.4458 2.3361 6.2400
H 50 3.7988 3.4641 5.4400 5.4857 5.0943 4.9340
H 51 4.7657 5.4053 2.6008 3.7988 3.4161 5.6083
H 52 7.2327 5.2783 3.8755 7.0710 6.3898 4.2732
H 53 7.6841 6.0493 4.3589 7.3406 6.7139 5.1242
H 54 8.4266 6.4868 5.0752 8.1642 7.5164 5.3850
H 55 9.2400 6.9179 5.8870 9.1077 8.4273 5.6264
H 56 9.7623 7.1536 6.4384 9.7468 9.0399 5.7415
H 57 9.0941 6.3310 5.8173 9.1904 8.4584 4.8869
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 4.9340 0.0000
H 39 3.8243 2.8059 0.0000
H 40 1.5143 3.4724 3.0074 0.0000
H 41 4.1077 3.0074 4.6667 2.8059 0.0000
H 42 3.3572 7.9536 5.9610 4.8032 7.4604 0.0000
H 43 2.8258 7.2260 5.1696 4.1891 6.9209 0.7971
H 44 1.1541 5.8977 4.3324 2.6100 5.2617 2.2063
H 45 1.7992 6.6669 5.1184 3.3097 5.8365 1.6888
H 46 6.2701 1.6200 3.2400 4.9003 4.5826 9.0238
H 47 5.4400 3.2400 1.6199 4.5826 5.8080 7.3282
H 48 1.3800 4.9003 4.5826 1.6200 3.2400 4.4138
H 49 4.0600 4.5826 5.8080 3.2400 1.6199 7.2158
H 50 6.4759 2.8059 2.8059 5.3371 5.7745 8.7550
H 51 2.9999 5.3371 5.7745 2.8059 2.8059 5.8292
H 52 2.3279 7.2612 5.9182 3.8131 6.0910 1.9808
H 53 2.9435 7.8102 6.6763 4.3379 6.3328 2.6367
H 54 3.5606 8.4884 7.1326 5.0277 7.1636 2.2546
H 55 4.2961 9.2090 7.5753 5.8064 8.1237 1.9301
H 56 4.8212 9.6526 7.8103 6.3328 8.7828 1.8777
H 57 4.2001 8.9271 6.9853 5.6906 8.2549 1.0254
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.6888 0.0000
H 45 1.4515 0.7971 0.0000
H 46 8.2551 7.1158 7.9079 0.0000
H 47 6.5312 5.8840 6.6547 2.8059 0.0000
H 48 4.0244 2.3539 2.7288 6.4201 6.1810 0.0000
H 49 6.8224 5.1395 5.5278 6.1810 7.1370 2.8059
H 50 7.9604 7.1101 7.9028 1.6199 1.6200 6.9508
H 51 5.5403 3.9169 4.1530 6.9508 7.2919 1.6199
H 52 2.0775 1.5992 0.8859 8.5829 7.4809 2.8600
H 53 2.8867 2.4187 1.7577 9.2024 8.2618 3.1166
H 54 2.7299 2.8002 2.0228 9.8221 8.6772 3.9291
H 55 2.6421 3.3355 2.5475 10.4511 9.0446 4.8862
H 56 2.6727 3.7599 3.0231 10.8101 9.2024 5.5678
H 57 1.8217 3.0828 2.4199 10.0316 8.3507 5.1012
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 7.2919 0.0000
H 51 1.6200 7.7883 0.0000
H 52 5.5443 8.6767 4.0347 0.0000
H 53 5.5678 9.3975 3.9755 0.8768 0.0000
H 54 6.4403 9.9042 4.8516 1.2399 0.8768 0.0000
H 55 7.4937 10.3790 5.9241 2.0379 1.9721 1.1121
H 56 8.2482 10.6120 6.7055 2.7145 2.8059 1.9721
H 57 7.8601 9.7803 6.3814 2.3520 2.7144 2.0379
H 55 H 56 H 57
---------------------------------
H 55 0.0000
H 56 0.8768 0.0000
H 57 1.2400 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.1250795373
O 2 -0.4906966678
N 3 -0.3051395941
C 4 -0.0069694747
C 5 -0.0308500915
C 6 -0.0168188584
C 7 -0.0130577974
C 8 -0.0170425078
C 9 -0.0212243062
C 10 -0.0505502702
C 11 -0.0505502702
C 12 0.0266088304
C 13 0.1205980024
C 14 -0.0193652185
C 15 -0.0193652185
C 16 -0.0540034182
C 17 -0.0540034182
C 18 -0.0543139623
C 19 -0.0543139623
C 20 0.0325334621
C 21 0.1022163213
C 22 -0.0611837810
C 23 -0.0611837810
C 24 -0.0611933550
C 25 -0.0611933550
C 26 -0.0617225898
C 27 -0.0617228250
C 28 -0.0129292994
C 29 -0.0129292994
H 30 0.0324889731
H 31 0.0324889731
H 32 0.0624749344
H 33 0.0624749344
H 34 0.0432644389
H 35 0.0432644389
H 36 0.0654184432
H 37 0.0654184432
H 38 0.0623620318
H 39 0.0623620318
H 40 0.0623523807
H 41 0.0623523807
H 42 0.0459608978
H 43 0.0459608978
H 44 0.0709306748
H 45 0.0709306748
H 46 0.0617760798
H 47 0.0617760798
H 48 0.0617759636
H 49 0.0617759636
H 50 0.0617585856
H 51 0.0617585847
H 52 0.0390532394
H 53 0.0390532394
H 54 0.0390532394
H 55 0.0390532394
H 56 0.0390532394
H 57 0.0390532394
BOND ANGLES
21 2 13 C3 O3 Car 120.001
2 13 14 O3 Car Car 120.001
2 13 15 O3 Car Car 120.001
13 2 21 Car O3 C3 120.001
2 21 44 O3 C3 HC 80.004
2 21 45 O3 C3 HC 160.002
28 3 20 C3 N3 C3 119.998
3 20 21 N3 C3 C3 119.998
3 20 42 N3 C3 HC 79.998
3 20 43 N3 C3 HC 160.005
29 3 20 C3 N3 C3 120.001
3 20 21 N3 C3 C3 119.998
3 20 42 N3 C3 HC 79.998
3 20 43 N3 C3 HC 160.005
20 3 28 C3 N3 C3 119.998
3 28 55 N3 C3 HC 90.000
3 28 56 N3 C3 HC 179.974
3 28 57 N3 C3 HC 90.000
29 3 28 C3 N3 C3 120.001
3 28 55 N3 C3 HC 90.000
3 28 56 N3 C3 HC 179.974
3 28 57 N3 C3 HC 90.000
20 3 29 C3 N3 C3 120.001
3 29 52 N3 C3 HC 89.999
3 29 53 N3 C3 HC 179.974
3 29 54 N3 C3 HC 90.001
28 3 29 C3 N3 C3 120.001
3 29 52 N3 C3 HC 89.999
3 29 53 N3 C3 HC 179.974
3 29 54 N3 C3 HC 90.001
6 4 5 Car C2 C2 120.001
4 5 7 C2 C2 C3 120.001
4 5 9 C2 C2 Car 120.001
8 4 5 Car C2 C2 119.999
4 5 7 C2 C2 C3 120.001
4 5 9 C2 C2 Car 120.001
5 4 6 C2 C2 Car 120.001
4 6 10 C2 Car Car 120.001
4 6 11 C2 Car Car 120.001
8 4 6 Car C2 Car 120.001
4 6 10 C2 Car Car 120.001
4 6 11 C2 Car Car 120.001
5 4 8 C2 C2 Car 119.999
4 8 16 C2 Car Car 120.001
4 8 17 C2 Car Car 120.001
6 4 8 Car C2 Car 120.001
4 8 16 C2 Car Car 120.001
4 8 17 C2 Car Car 120.001
9 5 7 Car C2 C3 119.998
5 7 12 C2 C3 C3 119.998
5 7 30 C2 C3 HC 79.997
5 7 31 C2 C3 HC 160.004
7 5 9 C3 C2 Car 119.998
5 9 18 C2 Car Car 119.998
5 9 19 C2 Car Car 120.001
11 6 10 Car Car Car 119.999
6 10 14 Car Car Car 120.001
6 10 32 Car Car HC 120.002
10 6 11 Car Car Car 119.999
6 11 15 Car Car Car 120.001
6 11 33 Car Car HC 120.002
30 7 12 HC C3 C3 160.005
7 12 34 C3 C3 HC 160.007
7 12 35 C3 C3 HC 79.998
31 7 12 HC C3 C3 79.998
7 12 34 C3 C3 HC 160.007
7 12 35 C3 C3 HC 79.998
12 7 30 C3 C3 HC 160.005
31 7 30 HC C3 HC 80.007
12 7 31 C3 C3 HC 79.998
30 7 31 HC C3 HC 80.007
17 8 16 Car Car Car 119.998
8 16 22 Car Car Car 119.998
8 16 38 Car Car HC 120.002
16 8 17 Car Car Car 119.998
8 17 23 Car Car Car 120.001
8 17 39 Car Car HC 119.998
19 9 18 Car Car Car 120.001
9 18 24 Car Car Car 120.001
9 18 40 Car Car HC 119.997
18 9 19 Car Car Car 120.001
9 19 25 Car Car Car 119.999
9 19 41 Car Car HC 120.001
32 10 14 HC Car Car 119.997
10 14 36 Car Car HC 119.997
14 10 32 Car Car HC 119.997
33 11 15 HC Car Car 119.997
11 15 37 Car Car HC 119.997
15 11 33 Car Car HC 119.997
35 12 34 HC C3 HC 80.009
34 12 35 HC C3 HC 80.009
15 13 14 Car Car Car 119.999
13 14 36 Car Car HC 120.002
14 13 15 Car Car Car 119.999
13 15 37 Car Car HC 120.002
38 16 22 HC Car Car 120.000
16 22 26 Car Car Car 120.001
16 22 46 Car Car HC 119.998
22 16 38 Car Car HC 120.000
39 17 23 HC Car Car 120.001
17 23 26 Car Car Car 120.001
17 23 47 Car Car HC 119.998
23 17 39 Car Car HC 120.001
40 18 24 HC Car Car 120.002
18 24 27 Car Car Car 119.999
18 24 48 Car Car HC 120.001
24 18 40 Car Car HC 120.002
41 19 25 HC Car Car 120.001
19 25 27 Car Car Car 120.001
19 25 49 Car Car HC 119.998
25 19 41 Car Car HC 120.001
42 20 21 HC C3 C3 160.004
20 21 44 C3 C3 HC 159.996
20 21 45 C3 C3 HC 79.997
43 20 21 HC C3 C3 79.997
20 21 44 C3 C3 HC 159.996
20 21 45 C3 C3 HC 79.997
21 20 42 C3 C3 HC 160.004
43 20 42 HC C3 HC 80.007
21 20 43 C3 C3 HC 79.997
42 20 43 HC C3 HC 80.007
45 21 44 HC C3 HC 79.999
44 21 45 HC C3 HC 79.999
46 22 26 HC Car Car 120.001
22 26 50 Car Car HC 119.998
26 22 46 Car Car HC 120.001
47 23 26 HC Car Car 120.002
23 26 50 Car Car HC 120.002
26 23 47 Car Car HC 120.002
48 24 27 HC Car Car 120.001
24 27 51 Car Car HC 119.998
27 24 48 Car Car HC 120.001
49 25 27 HC Car Car 120.002
25 27 51 Car Car HC 120.002
27 25 49 Car Car HC 120.002
56 28 55 HC C3 HC 90.000
57 28 55 HC C3 HC 179.974
55 28 56 HC C3 HC 90.000
57 28 56 HC C3 HC 90.000
55 28 57 HC C3 HC 179.974
56 28 57 HC C3 HC 90.000
53 29 52 HC C3 HC 90.000
54 29 52 HC C3 HC 179.974
52 29 53 HC C3 HC 90.000
54 29 53 HC C3 HC 90.000
52 29 54 HC C3 HC 179.974
53 29 54 HC C3 HC 90.000
TORSION ANGLES
21 2 13 14 179.974
21 2 13 15 0.026
13 2 21 20 179.974
13 2 21 44 0.026
13 2 21 45 0.026
28 3 20 21 179.974
28 3 20 42 0.026
28 3 20 43 0.026
29 3 20 21 0.026
29 3 20 42 179.974
29 3 20 43 179.974
20 3 28 55 179.974
20 3 28 56 180.000
20 3 28 57 0.026
29 3 28 55 0.026
29 3 28 56 180.000
29 3 28 57 179.974
20 3 29 52 0.026
20 3 29 53 0.026
20 3 29 54 179.974
28 3 29 52 179.974
28 3 29 53 179.974
28 3 29 54 0.026
6 4 5 7 179.974
6 4 5 9 0.026
8 4 5 7 0.026
8 4 5 9 179.974
5 4 6 10 179.974
5 4 6 11 0.026
8 4 6 10 0.026
8 4 6 11 179.974
5 4 8 16 0.026
5 4 8 17 179.974
6 4 8 16 179.974
6 4 8 17 0.026
4 5 7 12 179.974
4 5 7 30 0.026
4 5 7 31 0.026
9 5 7 12 0.026
9 5 7 30 179.974
9 5 7 31 179.974
4 5 9 18 0.026
4 5 9 19 179.974
7 5 9 18 179.974
7 5 9 19 0.026
4 6 10 14 179.974
4 6 10 32 0.026
11 6 10 14 0.026
11 6 10 32 179.974
4 6 11 15 179.974
4 6 11 33 0.026
10 6 11 15 0.026
10 6 11 33 179.974
5 7 12 1 179.974
5 7 12 34 0.026
5 7 12 35 0.026
30 7 12 1 0.026
30 7 12 34 179.974
30 7 12 35 179.974
31 7 12 1 0.026
31 7 12 34 179.974
31 7 12 35 179.974
4 8 16 22 179.974
4 8 16 38 0.026
17 8 16 22 0.026
17 8 16 38 179.974
4 8 17 23 179.974
4 8 17 39 0.026
16 8 17 23 0.026
16 8 17 39 179.974
5 9 18 24 179.974
5 9 18 40 0.026
19 9 18 24 0.026
19 9 18 40 179.974
5 9 19 25 179.974
5 9 19 41 0.026
18 9 19 25 0.026
18 9 19 41 179.974
6 10 14 13 0.026
6 10 14 36 179.974
32 10 14 13 179.974
32 10 14 36 0.026
6 11 15 13 0.026
6 11 15 37 179.974
33 11 15 13 179.974
33 11 15 37 0.026
2 13 14 10 179.974
2 13 14 36 0.026
15 13 14 10 0.026
15 13 14 36 179.974
2 13 15 11 179.974
2 13 15 37 0.026
14 13 15 11 0.026
14 13 15 37 179.974
8 16 22 26 0.026
8 16 22 46 179.974
38 16 22 26 179.974
38 16 22 46 0.026
8 17 23 26 0.026
8 17 23 47 179.974
39 17 23 26 179.974
39 17 23 47 0.026
9 18 24 27 0.026
9 18 24 48 179.974
40 18 24 27 179.974
40 18 24 48 0.026
9 19 25 27 0.026
9 19 25 49 179.974
41 19 25 27 179.974
41 19 25 49 0.026
3 20 21 2 179.974
3 20 21 44 0.026
3 20 21 45 0.026
42 20 21 2 0.026
42 20 21 44 179.974
42 20 21 45 179.974
43 20 21 2 0.026
43 20 21 44 179.974
43 20 21 45 179.974
16 22 26 23 0.026
16 22 26 50 179.974
46 22 26 23 179.974
46 22 26 50 0.026
17 23 26 22 0.026
17 23 26 50 179.974
47 23 26 22 179.974
47 23 26 50 0.026
18 24 27 25 0.026
18 24 27 51 179.974
48 24 27 25 179.974
48 24 27 51 0.026
19 25 27 24 0.026
19 25 27 51 179.974
49 25 27 24 179.974
49 25 27 51 0.026
|