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Nateglinide |
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ID: API-28705 CAS:105816-04-4 Supplier:APIchem SMILES:O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(CC1)C(C)C ChemMol.com FORMULA: C19H27NO3
MASS: 317.4226
EXACT MASS: 317.1990937
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.0000 0.0000
O 3 2.6458 1.7321 0.0000
N 4 1.7321 2.0000 2.6457 0.0000
C 5 3.6056 4.5826 6.0000 3.6055 0.0000
C 6 3.4641 4.3589 5.5678 3.0000 1.0000 0.0000
C 7 3.0000 4.0000 5.5678 3.4641 1.0001 1.7321
C 8 1.7321 2.6458 4.0000 1.7320 2.0000 1.7320
C 9 2.6458 3.4641 4.5826 2.0000 1.7320 1.0000
C 10 2.0000 3.0000 4.5826 2.6458 1.7321 2.0000
C 11 4.5826 5.5678 7.0000 4.5826 1.0000 1.7320
C 12 1.0001 1.7321 3.0000 1.0000 3.0000 2.6457
C 13 5.0000 6.0000 7.5498 5.2915 1.7321 2.6458
C 14 5.2915 6.2450 7.5498 5.0000 1.7320 2.0000
C 15 2.0000 1.7321 1.7320 1.0000 4.5826 4.0000
C 16 3.0000 2.6458 2.0000 1.7320 5.2915 4.5826
C 17 1.7321 1.0001 1.0000 1.7320 5.0000 4.5826
C 18 3.6056 3.0000 1.7320 2.6457 6.2450 5.5678
C 19 3.4641 2.6458 1.0000 3.0000 6.5574 6.0000
C 20 4.5826 4.0000 2.6457 3.4641 7.0000 6.2450
C 21 4.3589 3.4641 1.7320 4.0000 7.5498 7.0000
C 22 5.2915 4.5826 2.9999 4.3589 7.9372 7.2111
C 23 5.1962 4.3589 2.6457 4.5826 8.1853 7.5498
H 24 4.0601 5.0104 6.3328 3.8242 0.6200 0.8743
H 25 4.0761 4.9779 6.1774 3.5889 1.0812 0.6200
H 26 3.7220 4.5429 5.5908 2.9561 1.5968 0.6200
H 27 2.9560 3.9399 5.5908 3.7220 1.5968 2.3451
H 28 3.5889 4.5875 6.1774 4.0761 1.0813 2.0295
H 29 1.8397 2.6009 3.7289 1.2347 2.3716 1.8397
H 30 1.4332 2.4267 4.0630 2.4059 2.3451 2.5068
H 31 2.1943 3.1671 4.8385 3.1512 2.0295 2.5068
H 32 3.1513 3.8918 4.8385 2.1944 2.0295 1.0812
H 33 2.4059 3.1022 4.0630 1.4332 2.3451 1.5967
H 34 5.1927 6.1810 7.6200 5.1927 1.6200 2.2901
H 35 5.7166 6.6898 8.0561 5.5456 2.1114 2.5558
H 36 5.7745 6.7056 7.9350 5.3371 2.2900 2.3716
H 37 4.9081 5.8323 7.0617 4.4739 1.5200 1.4956
H 38 4.4739 5.4719 7.0617 4.9081 1.5201 2.5121
H 39 5.3371 6.3328 7.9350 5.7745 2.2901 3.2380
H 40 5.5456 6.5442 8.0561 5.7166 2.1114 2.9083
H 41 2.2901 2.6200 3.1407 0.6200 3.4849 2.7431
H 42 2.3716 2.2901 2.2900 0.8743 4.4186 3.7289
H 43 2.9562 2.8114 2.5068 1.4156 4.8263 4.0630
H 44 3.5889 3.2657 2.5068 2.1829 5.6193 4.8385
H 45 2.9435 2.0699 0.3799 2.7431 6.1987 5.7153
H 46 4.8213 4.3434 3.1408 3.5192 6.9386 6.1257
H 47 1.4158 0.6200 1.8397 2.6200 5.0104 4.8708
H 48 4.4726 3.5191 1.8397 4.3433 7.8169 7.3297
H 49 5.8809 5.1928 3.6200 4.8708 8.4157 7.6540
H 50 5.7415 4.8708 3.1407 5.1927 8.7923 8.1660
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7321 0.0000
C 9 2.0000 1.0000 0.0000
C 10 1.0000 1.0001 1.7321 0.0000
C 11 1.7321 3.0000 2.6457 2.6458 0.0000
C 12 2.6458 1.0000 1.7320 1.7321 4.0000 0.0000
C 13 2.0000 3.6056 3.4641 3.0000 1.0001 4.5826
C 14 2.6458 3.6055 3.0000 3.4641 1.0000 4.5826
C 15 4.3589 2.6457 3.0000 3.4641 5.5678 1.7320
C 16 5.1962 3.4641 3.6055 4.3589 6.2450 2.6457
C 17 4.5826 3.0000 3.6055 3.6056 6.0000 2.0000
C 18 6.0828 4.3589 4.5826 5.1962 7.2111 3.4641
C 19 6.2450 4.5826 5.0000 5.2915 7.5498 3.6055
C 20 6.9282 5.1961 5.2915 6.0828 7.9372 4.3589
C 21 7.2111 5.5678 6.0000 6.2450 8.5440 4.5826
C 22 7.8102 6.0827 6.2450 6.9282 8.8882 5.1961
C 23 7.9373 6.2450 6.5574 7.0000 9.1651 5.2915
H 24 1.6200 2.3716 1.8397 2.2901 0.8743 3.3533
H 25 2.0295 2.3451 1.5967 2.5068 1.4155 3.2657
H 26 2.3452 2.0295 1.0812 2.5069 2.1829 2.8113
H 27 0.6199 2.0295 2.5068 1.0812 2.1829 2.8113
H 28 0.6200 2.3451 2.5068 1.5967 1.4156 3.2657
H 29 2.2901 0.6200 0.8743 1.6200 3.3533 0.8743
H 30 1.5967 1.0813 2.0295 0.6200 3.2657 1.4156
H 31 1.0812 1.5968 2.3451 0.6199 2.8113 2.1829
H 32 2.5069 1.5968 0.6200 2.3452 2.8113 2.1829
H 33 2.5068 1.0812 0.6200 2.0295 3.2657 1.4155
H 34 2.2901 3.6200 3.2380 3.2380 0.6200 4.6200
H 35 2.9083 4.0750 3.5505 3.8121 1.1766 5.0675
H 36 3.2380 4.0601 3.3533 4.0130 1.6199 5.0104
H 37 2.5121 3.1879 2.4825 3.1995 1.1766 4.1339
H 38 1.4956 3.1880 3.1995 2.4825 1.1767 4.1339
H 39 2.3716 4.0601 4.0130 3.3533 1.6200 5.0104
H 40 2.5558 4.0750 3.8121 3.5505 1.1766 5.0675
H 41 3.5192 1.8396 1.7732 2.8292 4.4186 1.4157
H 42 4.3318 2.6008 2.7431 3.5192 5.3763 1.8396
H 43 4.8211 3.1022 3.1102 4.0507 5.7557 2.4059
H 44 5.6149 3.8917 3.8982 4.8282 6.5415 3.1512
H 45 5.8142 4.2029 4.7206 4.8399 7.1975 3.2069
H 46 6.9559 5.2330 5.2100 6.1648 7.8437 4.4726
H 47 4.3433 3.1408 4.0130 3.3533 5.9770 2.2901
H 48 7.4070 5.8193 6.3328 6.4222 8.8161 4.8212
H 49 8.3334 6.6018 6.7056 7.4716 9.3512 5.7415
H 50 8.5255 6.8428 7.1725 7.5792 9.7747 5.8808
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7321 0.0000
C 15 6.2450 6.0000 0.0000
C 16 7.0000 6.5574 1.0000 0.0000
C 17 6.5574 6.5574 1.0000 1.7320 0.0000
C 18 7.9373 7.5498 1.7320 1.0000 2.0000 0.0000
C 19 8.1854 8.0000 2.0000 1.7320 1.7320 1.0000
C 20 8.7178 8.1853 2.6457 1.7320 2.9999 1.0000
C 21 9.1652 9.0000 3.0000 2.6457 2.6457 1.7320
C 22 9.6437 9.1651 3.4641 2.6457 3.6055 1.7320
C 23 9.8489 9.5394 3.6055 3.0000 3.4641 2.0000
H 24 1.8397 1.2347 4.8212 5.4428 5.3371 6.4222
H 25 2.4059 1.4332 4.5875 5.1245 5.1957 6.1177
H 26 3.1513 2.1944 3.9399 4.3997 4.6339 5.3983
H 27 2.1943 3.1512 4.5429 5.4394 4.6339 6.2747
H 28 1.4332 2.4059 4.9779 5.8077 5.1957 6.7003
H 29 4.0601 3.8242 2.2146 2.9435 2.7431 3.8787
H 30 3.5889 4.0761 3.1022 4.0507 3.1102 4.8211
H 31 2.9560 3.7220 3.8917 4.8281 3.8982 5.6148
H 32 3.7220 2.9561 3.1671 3.6167 3.8982 4.6148
H 33 4.0761 3.5889 2.4267 2.9898 3.1102 3.9716
H 34 0.8744 0.8743 6.1810 6.8428 6.6200 7.8144
H 35 1.5201 0.6200 6.5442 7.1345 7.0588 8.1225
H 36 2.2901 0.6200 6.3328 6.8179 6.9530 7.8169
H 37 2.1115 0.6200 5.4719 5.9890 6.0780 6.9853
H 38 0.6200 2.1115 5.8323 6.6344 6.0780 7.5460
H 39 0.6200 2.2901 6.7056 7.4970 6.9530 8.4157
H 40 0.6200 1.5201 6.6898 7.3996 7.0588 8.3563
H 41 5.2100 4.7206 1.4158 1.8397 2.2900 2.8292
H 42 6.1257 5.7153 0.6200 0.8743 1.6199 1.8397
H 43 6.5508 6.0148 1.0813 0.6200 2.0295 1.5967
H 44 7.3456 6.7707 1.5968 0.6200 2.3451 1.0812
H 45 7.7823 7.7087 1.7733 1.8397 1.2346 1.4158
H 46 8.6686 8.0178 2.8292 1.8397 3.3533 1.4158
H 47 6.3328 6.7056 2.2901 3.1408 1.4158 3.3533
H 48 9.3864 9.3255 3.3533 3.1408 2.8292 2.2901
H 49 10.1334 9.5825 4.0130 3.1408 4.2100 2.2901
H 50 10.4482 10.1570 4.2100 3.6200 4.0130 2.6200
C 19 C 20 C 21 C 22 C 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7320 0.0000
C 21 1.0000 2.0000 0.0000
C 22 2.0000 1.0000 1.7320 0.0000
C 23 1.7320 1.7320 1.0000 1.0000 0.0000
H 24 6.8179 7.1151 7.8169 8.0774 8.3955 0.0000
H 25 6.5860 6.7558 7.5856 7.7334 8.1090 0.5869
H 26 5.9239 5.9981 6.9193 6.9829 7.3967 1.3135
H 27 6.3409 7.1639 7.2795 8.0066 8.0586 2.2128
H 28 6.8637 7.5395 7.8279 8.4267 8.5572 1.6309
H 29 4.2029 4.6695 5.2004 5.5843 5.8142 2.6200
H 30 4.8263 5.7469 5.7557 6.5469 6.5507 2.8867
H 31 5.6193 6.5338 6.5415 7.3421 7.3455 2.6367
H 32 5.1441 5.2294 6.1381 6.2098 6.6126 1.9444
H 33 4.4225 4.6716 5.4215 5.6266 5.9534 2.4530
H 34 8.1660 8.5255 9.1610 9.4828 9.7747 1.4158
H 35 8.5425 8.7777 9.5419 9.7531 10.1056 1.7270
H 36 8.3273 8.3955 9.3255 9.3864 9.8155 1.7320
H 37 7.4695 7.5974 8.4688 8.5817 8.9803 0.9138
H 38 7.7374 8.3631 8.7060 9.2665 9.4231 1.8333
H 39 8.6142 9.2230 9.5825 10.1333 10.2988 2.4522
H 40 8.6545 9.1009 9.6423 10.0449 10.2944 2.0437
H 41 3.3533 3.5191 4.3433 4.4726 4.8212 3.6055
H 42 2.3716 2.6008 3.3533 3.5191 3.8242 4.5826
H 43 2.3451 2.1828 3.2657 3.1512 3.5889 4.9324
H 44 2.0295 1.4155 2.8113 2.4059 2.9561 5.7107
H 45 0.6201 2.2901 1.4158 2.6200 2.2901 6.5033
H 46 2.2901 0.6201 2.6200 1.4158 2.2901 7.0000
H 47 2.8292 4.3433 3.5192 4.8212 4.4726 5.4752
H 48 1.4158 2.6200 0.6201 2.2901 1.4158 8.1227
H 49 2.6200 1.4158 2.2901 0.6201 1.4158 8.5255
H 50 2.2901 2.2901 1.4158 1.4158 0.6200 9.0096
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7971 0.0000
H 27 2.6462 2.9532 0.0000
H 28 2.1561 2.6463 0.7971 0.0000
H 29 2.4530 1.9444 2.6367 2.8867 0.0000
H 30 3.0556 2.9499 1.5278 2.1652 1.6309 0.0000
H 31 2.9498 3.0556 0.7846 1.5278 2.2128 0.7971
H 32 1.5278 0.7846 3.0556 2.9499 1.3135 2.6463
H 33 2.1652 1.5278 2.9498 3.0556 0.5869 2.1561
H 34 1.8777 2.6726 2.6726 1.8777 3.9665 3.8564
H 35 2.0228 2.8003 3.3355 2.5475 4.3469 4.4318
H 36 1.7577 2.4188 3.7599 3.0231 4.2100 4.6160
H 37 0.8859 1.5993 3.0828 2.4200 3.3349 3.7891
H 38 2.4200 3.0829 1.5993 0.8859 3.6943 3.0473
H 39 3.0231 3.7600 2.4188 1.7577 4.5539 3.9061
H 40 2.5475 3.3355 2.8002 2.0228 4.4822 4.1524
H 41 3.2887 2.5834 3.8678 4.1067 1.2346 2.7169
H 42 4.2849 3.5831 4.5961 4.9407 2.0699 3.2552
H 43 4.5826 3.8383 5.1201 5.4207 2.5340 3.8190
H 44 5.3421 4.5826 5.9022 6.2161 3.3298 4.5664
H 45 6.3172 5.6990 5.8670 6.4285 3.8856 4.3417
H 46 6.6013 5.8234 7.2408 7.5562 4.6695 5.8840
H 47 5.4857 5.0943 4.2029 4.9034 3.1644 2.7467
H 48 7.9281 7.2932 7.4252 8.0170 5.5039 5.8977
H 49 8.1562 7.3908 8.5522 8.9467 6.0828 7.1101
H 50 8.7271 8.0164 8.6309 9.1450 6.4222 7.1158
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.9532 0.0000
H 33 2.6462 0.7971 0.0000
H 34 3.3547 3.3547 3.8563 0.0000
H 35 3.9863 3.5506 4.1524 0.6949 0.0000
H 36 4.3065 3.2031 3.9061 1.4157 0.8768 0.0000
H 37 3.5474 2.3745 3.0473 1.3470 1.2399 0.8768
H 38 2.3745 3.5475 3.7891 1.3471 2.0379 2.7145
H 39 3.2031 4.3066 4.6160 1.4158 1.9721 2.8059
H 40 3.5506 3.9864 4.4318 0.6950 1.1121 1.9721
H 41 3.3946 1.7992 1.1541 5.0104 5.2951 5.0000
H 42 4.0148 2.7987 2.1323 5.9770 6.2842 6.0000
H 43 4.5664 3.0610 2.4903 6.3427 6.6019 6.2509
H 44 5.3283 3.8150 3.2788 7.1239 7.3646 6.9812
H 45 5.1262 4.9330 4.1751 7.8169 8.2300 8.0718
H 46 6.6547 5.0762 4.5937 8.4157 8.6217 8.1854
H 47 3.4185 4.4691 3.6870 6.5813 7.1216 7.1901
H 48 6.6669 6.5195 5.7762 9.4357 9.8495 9.6798
H 49 7.9028 6.6285 6.0856 9.9375 10.1790 9.7747
H 50 7.9079 7.2322 6.5700 10.3854 10.7216 10.4352
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.3521 0.0000
H 39 2.7145 0.8768 0.0000
H 40 2.0379 1.2399 0.8768 0.0000
H 41 4.1593 4.8887 5.7335 5.5819 0.0000
H 42 5.1581 5.7624 6.6237 6.5278 1.0000 0.0000
H 43 5.4350 6.2198 7.0699 6.9216 1.3414 0.5870
H 44 6.1819 7.0168 7.8666 7.7102 2.1356 1.3135
H 45 7.2031 7.3097 8.1853 8.2744 3.1864 2.2701
H 46 7.4165 8.3518 9.1975 9.0170 3.4641 2.6458
H 47 6.3230 5.7776 6.6200 6.8991 3.2400 2.8736
H 48 8.8139 8.9013 9.7747 9.8866 4.7432 3.7759
H 49 8.9892 9.7751 10.6366 10.5160 4.9340 4.0131
H 50 9.5992 10.0146 10.8910 10.8998 5.4400 4.4422
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 2.3981 2.2860 0.0000
H 46 2.1355 1.3414 2.8060 0.0000
H 47 3.3700 3.7574 2.2145 4.7432 0.0000
H 48 3.7574 3.3700 1.6200 3.2401 3.4641 0.0000
H 49 3.5955 2.8161 3.2401 1.6200 5.4400 2.8060
H 50 4.2079 3.5650 2.8059 2.8059 4.9340 1.6200
H 49 H 50
----------------------
H 49 0.0000
H 50 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.2754968321
O 2 -0.4793199134
O 3 -0.2489025527
N 4 -0.3018781320
C 5 -0.0386645441
C 6 -0.0492852587
C 7 -0.0492852587
C 8 0.0355923635
C 9 -0.0416677663
C 10 -0.0416677663
C 11 -0.0438846447
C 12 0.2167543248
C 13 -0.0624138532
C 14 -0.0624138532
C 15 0.1242023169
C 16 0.0012134569
C 17 0.3255819251
C 18 -0.0450757345
C 19 -0.0585004668
C 20 -0.0585004668
C 21 -0.0615004460
C 22 -0.0615004460
C 23 -0.0617416996
H 24 0.0303273168
H 25 0.0268215670
H 26 0.0268215670
H 27 0.0268215670
H 28 0.0268215670
H 29 0.0394049619
H 30 0.0272564859
H 31 0.0272564859
H 32 0.0272564859
H 33 0.0272564859
H 34 0.0298139938
H 35 0.0232417025
H 36 0.0232417025
H 37 0.0232417025
H 38 0.0232417025
H 39 0.0232417025
H 40 0.0232417025
H 41 0.1495255315
H 42 0.0617548167
H 43 0.0336512453
H 44 0.0336512453
H 45 0.0620296738
H 46 0.0620296738
H 47 0.2951131082
H 48 0.0617664495
H 49 0.0617664495
H 50 0.0617583555
BOND ANGLES
47 2 17 HO O3 C2 120.000
17 2 47 C2 O3 HO 120.000
15 4 12 C3 Nam C2 120.001
41 4 12 HC Nam C2 119.998
12 4 15 C2 Nam C3 120.001
4 15 16 Nam C3 C3 120.001
4 15 17 Nam C3 C2 120.001
4 15 42 Nam C3 HC 59.998
41 4 15 HC Nam C3 120.002
4 15 16 Nam C3 C3 120.001
4 15 17 Nam C3 C2 120.001
4 15 42 Nam C3 HC 59.998
12 4 41 C2 Nam HC 119.998
15 4 41 C3 Nam HC 120.002
7 5 6 C3 C3 C3 120.001
5 6 9 C3 C3 C3 120.001
5 6 25 C3 C3 HC 79.995
5 6 26 C3 C3 HC 160.002
11 5 6 C3 C3 C3 120.001
5 6 9 C3 C3 C3 120.001
5 6 25 C3 C3 HC 79.995
5 6 26 C3 C3 HC 160.002
24 5 6 HC C3 C3 60.002
5 6 9 C3 C3 C3 120.001
5 6 25 C3 C3 HC 79.995
5 6 26 C3 C3 HC 160.002
6 5 7 C3 C3 C3 120.001
5 7 10 C3 C3 C3 119.998
5 7 27 C3 C3 HC 160.007
5 7 28 C3 C3 HC 79.998
11 5 7 C3 C3 C3 119.998
5 7 10 C3 C3 C3 119.998
5 7 27 C3 C3 HC 160.007
5 7 28 C3 C3 HC 79.998
24 5 7 HC C3 C3 179.974
5 7 10 C3 C3 C3 119.998
5 7 27 C3 C3 HC 160.007
5 7 28 C3 C3 HC 79.998
6 5 11 C3 C3 C3 120.001
5 11 13 C3 C3 C3 119.998
5 11 14 C3 C3 C3 120.001
5 11 34 C3 C3 HC 179.974
7 5 11 C3 C3 C3 119.998
5 11 13 C3 C3 C3 119.998
5 11 14 C3 C3 C3 120.001
5 11 34 C3 C3 HC 179.974
24 5 11 HC C3 C3 59.998
5 11 13 C3 C3 C3 119.998
5 11 14 C3 C3 C3 120.001
5 11 34 C3 C3 HC 179.974
6 5 24 C3 C3 HC 60.002
7 5 24 C3 C3 HC 179.974
11 5 24 C3 C3 HC 59.998
25 6 9 HC C3 C3 160.004
6 9 32 C3 C3 HC 79.997
6 9 33 C3 C3 HC 160.004
26 6 9 HC C3 C3 79.997
6 9 32 C3 C3 HC 79.997
6 9 33 C3 C3 HC 160.004
9 6 25 C3 C3 HC 160.004
26 6 25 HC C3 HC 80.007
9 6 26 C3 C3 HC 79.997
25 6 26 HC C3 HC 80.007
27 7 10 HC C3 C3 79.995
7 10 30 C3 C3 HC 160.004
7 10 31 C3 C3 HC 79.995
28 7 10 HC C3 C3 160.004
7 10 30 C3 C3 HC 160.004
7 10 31 C3 C3 HC 79.995
10 7 27 C3 C3 HC 79.995
28 7 27 HC C3 HC 80.009
10 7 28 C3 C3 HC 160.004
27 7 28 HC C3 HC 80.009
10 8 9 C3 C3 C3 120.001
8 9 32 C3 C3 HC 160.002
8 9 33 C3 C3 HC 79.995
12 8 9 C2 C3 C3 120.001
8 9 32 C3 C3 HC 160.002
8 9 33 C3 C3 HC 79.995
29 8 9 HC C3 C3 60.002
8 9 32 C3 C3 HC 160.002
8 9 33 C3 C3 HC 79.995
9 8 10 C3 C3 C3 120.001
8 10 30 C3 C3 HC 79.998
8 10 31 C3 C3 HC 160.007
12 8 10 C2 C3 C3 119.998
8 10 30 C3 C3 HC 79.998
8 10 31 C3 C3 HC 160.007
29 8 10 HC C3 C3 179.974
8 10 30 C3 C3 HC 79.998
8 10 31 C3 C3 HC 160.007
9 8 12 C3 C3 C2 120.001
10 8 12 C3 C3 C2 119.998
29 8 12 HC C3 C2 59.998
9 8 29 C3 C3 HC 60.002
10 8 29 C3 C3 HC 179.974
12 8 29 C2 C3 HC 59.998
33 9 32 HC C3 HC 80.007
32 9 33 HC C3 HC 80.007
31 10 30 HC C3 HC 80.009
30 10 31 HC C3 HC 80.009
14 11 13 C3 C3 C3 120.001
11 13 38 C3 C3 HC 90.004
11 13 39 C3 C3 HC 179.974
11 13 40 C3 C3 HC 89.996
34 11 13 HC C3 C3 60.002
11 13 38 C3 C3 HC 90.004
11 13 39 C3 C3 HC 179.974
11 13 40 C3 C3 HC 89.996
13 11 14 C3 C3 C3 120.001
11 14 35 C3 C3 HC 89.999
11 14 36 C3 C3 HC 179.974
11 14 37 C3 C3 HC 90.001
34 11 14 HC C3 C3 59.999
11 14 35 C3 C3 HC 89.999
11 14 36 C3 C3 HC 179.974
11 14 37 C3 C3 HC 90.001
13 11 34 C3 C3 HC 60.002
14 11 34 C3 C3 HC 59.999
39 13 38 HC C3 HC 90.000
40 13 38 HC C3 HC 179.974
38 13 39 HC C3 HC 90.000
40 13 39 HC C3 HC 90.000
38 13 40 HC C3 HC 179.974
39 13 40 HC C3 HC 90.000
36 14 35 HC C3 HC 90.000
37 14 35 HC C3 HC 179.974
35 14 36 HC C3 HC 90.000
37 14 36 HC C3 HC 90.000
35 14 37 HC C3 HC 179.974
36 14 37 HC C3 HC 90.000
17 15 16 C2 C3 C3 119.999
15 16 18 C3 C3 Car 120.001
15 16 43 C3 C3 HC 80.004
15 16 44 C3 C3 HC 160.002
42 15 16 HC C3 C3 60.002
15 16 18 C3 C3 Car 120.001
15 16 43 C3 C3 HC 80.004
15 16 44 C3 C3 HC 160.002
16 15 17 C3 C3 C2 119.999
42 15 17 HC C3 C2 179.974
16 15 42 C3 C3 HC 60.002
17 15 42 C2 C3 HC 179.974
43 16 18 HC C3 Car 159.996
16 18 19 C3 Car Car 120.001
16 18 20 C3 Car Car 120.001
44 16 18 HC C3 Car 79.997
16 18 19 C3 Car Car 120.001
16 18 20 C3 Car Car 120.001
18 16 43 Car C3 HC 159.996
44 16 43 HC C3 HC 79.999
18 16 44 Car C3 HC 79.997
43 16 44 HC C3 HC 79.999
20 18 19 Car Car Car 119.999
18 19 21 Car Car Car 120.001
18 19 45 Car Car HC 120.002
19 18 20 Car Car Car 119.999
18 20 22 Car Car Car 120.001
18 20 46 Car Car HC 120.002
45 19 21 HC Car Car 119.997
19 21 23 Car Car Car 120.001
19 21 48 Car Car HC 119.997
21 19 45 Car Car HC 119.997
46 20 22 HC Car Car 119.997
20 22 23 Car Car Car 120.001
20 22 49 Car Car HC 119.997
22 20 46 Car Car HC 119.997
48 21 23 HC Car Car 120.002
21 23 50 Car Car HC 120.001
23 21 48 Car Car HC 120.002
49 22 23 HC Car Car 120.002
22 23 50 Car Car HC 120.001
23 22 49 Car Car HC 120.002
TORSION ANGLES
47 2 17 3 0.026
47 2 17 15 179.974
15 4 12 1 0.026
15 4 12 8 179.974
41 4 12 1 179.974
41 4 12 8 0.026
12 4 15 16 179.974
12 4 15 17 0.026
12 4 15 42 179.974
41 4 15 16 0.026
41 4 15 17 179.974
41 4 15 42 0.026
7 5 6 9 0.026
7 5 6 25 179.974
7 5 6 26 179.974
11 5 6 9 179.974
11 5 6 25 0.026
11 5 6 26 0.026
24 5 6 9 179.974
24 5 6 25 0.026
24 5 6 26 0.026
6 5 7 10 0.026
6 5 7 27 179.974
6 5 7 28 179.974
11 5 7 10 179.974
11 5 7 27 0.026
11 5 7 28 0.026
24 5 7 10 179.974
24 5 7 27 0.026
24 5 7 28 0.026
6 5 11 13 179.974
6 5 11 14 0.026
6 5 11 34 180.000
7 5 11 13 0.026
7 5 11 14 179.974
7 5 11 34 180.000
24 5 11 13 179.974
24 5 11 14 0.026
24 5 11 34 180.000
5 6 9 8 0.026
5 6 9 32 179.974
5 6 9 33 179.974
25 6 9 8 179.974
25 6 9 32 0.026
25 6 9 33 0.026
26 6 9 8 179.974
26 6 9 32 0.026
26 6 9 33 0.026
5 7 10 8 0.026
5 7 10 30 179.974
5 7 10 31 179.974
27 7 10 8 179.974
27 7 10 30 0.026
27 7 10 31 0.026
28 7 10 8 179.974
28 7 10 30 0.026
28 7 10 31 0.026
10 8 9 6 0.026
10 8 9 32 179.974
10 8 9 33 179.974
12 8 9 6 179.974
12 8 9 32 0.026
12 8 9 33 0.026
29 8 9 6 179.974
29 8 9 32 0.026
29 8 9 33 0.026
9 8 10 7 0.026
9 8 10 30 179.974
9 8 10 31 179.974
12 8 10 7 179.974
12 8 10 30 0.026
12 8 10 31 0.026
29 8 10 7 179.974
29 8 10 30 0.026
29 8 10 31 0.026
9 8 12 1 179.974
9 8 12 4 0.026
10 8 12 1 0.026
10 8 12 4 179.974
29 8 12 1 179.974
29 8 12 4 0.026
5 11 13 38 0.026
5 11 13 39 179.974
5 11 13 40 179.974
14 11 13 38 179.974
14 11 13 39 0.026
14 11 13 40 0.026
34 11 13 38 179.974
34 11 13 39 0.026
34 11 13 40 0.026
5 11 14 35 179.974
5 11 14 36 179.974
5 11 14 37 0.026
13 11 14 35 0.026
13 11 14 36 0.026
13 11 14 37 179.974
34 11 14 35 0.026
34 11 14 36 0.026
34 11 14 37 179.974
4 15 16 18 179.974
4 15 16 43 0.026
4 15 16 44 0.026
17 15 16 18 0.026
17 15 16 43 179.974
17 15 16 44 179.974
42 15 16 18 179.974
42 15 16 43 0.026
42 15 16 44 0.026
4 15 17 2 0.026
4 15 17 3 179.974
16 15 17 2 179.974
16 15 17 3 0.026
42 15 17 2 0.026
42 15 17 3 179.974
15 16 18 19 0.026
15 16 18 20 179.974
43 16 18 19 179.974
43 16 18 20 0.026
44 16 18 19 179.974
44 16 18 20 0.026
16 18 19 21 179.974
16 18 19 45 0.026
20 18 19 21 0.026
20 18 19 45 179.974
16 18 20 22 179.974
16 18 20 46 0.026
19 18 20 22 0.026
19 18 20 46 179.974
18 19 21 23 0.026
18 19 21 48 179.974
45 19 21 23 179.974
45 19 21 48 0.026
18 20 22 23 0.026
18 20 22 49 179.974
46 20 22 23 179.974
46 20 22 49 0.026
19 21 23 22 0.026
19 21 23 50 179.974
48 21 23 22 179.974
48 21 23 50 0.026
20 22 23 21 0.026
20 22 23 50 179.974
49 22 23 21 179.974
49 22 23 50 0.026
CHIRAL ATOMS
C 15 is chiral: counterclockwise
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