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Tau-fluvalinate |
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ID: API-28984 CAS:102851-06-9 Supplier:APIchem SMILES:Clc1c(N[C@H](C(C)C)C(=O)OC(c2cc(Oc3ccccc3)ccc2)C#N)ccc(c1)C(F)(F)F ChemMol.com FORMULA: C26H22ClF3N2O3
MASS: 502.9127
EXACT MASS: 502.1271049
INTERATOMIC DISTANCES
Cl 1 F 2 F 3 F 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
F 2 4.3589 0.0000
F 3 4.0576 1.4142 0.0000
F 4 3.0880 1.4142 2.0000 0.0000
O 5 4.5826 7.2111 6.0445 6.5928 0.0000
O 6 3.4641 7.0000 6.0828 6.0828 1.7321 0.0000
O 7 8.0000 9.5394 8.1614 9.3484 3.6055 5.2915
N 8 2.0000 5.0000 4.1231 4.1231 2.6458 2.0000
N 9 5.2915 9.0000 8.0623 8.0623 2.6458 2.0000
C 10 3.6055 5.2915 4.0664 4.8440 2.0000 2.6458
C 11 3.0000 5.5678 4.5020 4.8716 1.7320 1.7321
C 12 4.5826 6.0828 4.7753 5.7616 1.7320 3.0000
C 13 3.4641 4.3589 3.0880 4.0576 3.0000 3.4641
C 14 3.6056 6.5574 5.5016 5.8080 1.0000 1.0001
C 15 1.7320 4.0000 3.1623 3.1623 3.4641 3.0000
C 16 5.2915 8.1854 7.0382 7.5143 1.0000 2.0000
C 17 1.0000 3.6055 3.1196 2.5036 4.3589 3.6055
C 18 2.6458 3.6056 2.5036 3.1197 3.6055 3.6056
C 19 6.2450 8.8882 7.6684 8.3184 1.7320 3.0000
C 20 2.6457 2.0000 1.4142 1.4142 5.2915 5.0000
C 21 1.7320 2.6457 2.3942 1.5060 5.1962 4.5826
C 22 3.0000 2.6458 1.5060 2.3942 4.5826 4.5826
C 23 6.5575 8.7178 7.4211 8.3024 2.0000 3.6056
C 24 7.0000 9.8489 8.6489 9.2302 2.6457 3.6056
C 25 3.4641 1.0000 1.0000 1.0000 6.2450 6.0000
C 26 7.5499 9.5394 8.2061 9.2011 3.0000 4.5826
C 27 5.1962 8.5440 7.5012 7.7287 1.7320 1.7321
C 28 7.9373 10.5830 9.3313 10.0463 3.4641 4.5827
C 29 8.1854 10.4403 9.1291 10.0330 3.6056 5.0001
C 30 9.0000 10.4403 9.0485 10.3017 4.5826 6.2450
C 31 9.5394 11.2694 9.8932 11.0510 5.0000 6.5575
C 32 9.5394 10.5831 9.1730 10.5763 5.2915 7.0001
C 33 10.5357 12.1656 10.7770 11.9941 6.0000 7.5499
C 34 10.5357 11.5326 10.1199 11.5581 6.2450 7.9373
C 35 11.0000 12.2883 10.8818 12.2307 6.5575 8.1854
H 36 3.8242 5.8809 4.6776 5.3674 1.3800 2.2146
H 37 2.7431 4.9563 3.8823 4.3054 2.2901 2.2901
H 38 4.7390 5.7523 4.3985 5.5659 2.3520 3.5505
H 39 5.1928 6.6019 5.2626 6.3431 1.8397 3.3533
H 40 4.5067 6.4560 5.1990 6.0151 1.1121 2.4825
H 41 2.8441 4.1517 3.0021 3.6689 3.0634 3.1995
H 42 3.5191 3.7980 2.4901 3.6234 3.6200 4.0131
H 43 4.0841 4.6403 3.2906 4.4985 3.0634 3.8121
H 44 1.7732 5.3371 4.5758 4.3348 2.8292 1.7732
H 45 5.5156 7.9670 6.7369 7.4336 0.9341 2.5343
H 46 3.1408 4.0601 2.8388 3.6974 3.2069 3.4849
H 47 1.8397 2.6008 2.6814 1.2564 5.7415 5.0104
H 48 3.6200 2.6009 1.2564 2.6815 4.8212 5.0104
H 49 6.1988 8.1526 6.8393 7.7868 1.7733 3.4850
H 50 6.9386 10.0242 8.8737 9.3267 2.8292 3.4849
H 51 8.4158 11.1707 9.9306 10.6054 4.0131 5.0105
H 52 8.7923 10.9510 9.6214 10.5848 4.2100 5.6200
H 53 9.2965 11.2590 9.9043 10.9634 4.7206 6.1988
H 54 9.2965 10.1225 8.7091 10.1766 5.2101 6.9387
H 55 10.9007 12.6801 11.3000 12.4660 6.3328 7.8170
H 56 10.9006 11.6827 10.2685 11.7800 6.7055 8.4158
H 57 11.6200 12.8703 11.4614 12.8331 7.1725 8.7923
O 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
N 8 6.0000 0.0000
N 9 5.2915 4.0000 0.0000
C 10 4.5826 1.7321 4.3589 0.0000
C 11 5.0000 1.0001 3.6056 1.0000 0.0000
C 12 3.6056 2.6458 4.3589 1.0000 1.7320 0.0000
C 13 5.2915 2.0000 5.2915 1.0000 1.7320 1.7320
C 14 4.5826 1.7321 2.6458 1.7320 1.0000 2.0000
C 15 6.5575 1.0000 5.0000 2.0000 1.7321 3.0000
C 16 3.4641 3.4641 2.0000 3.0000 2.6457 2.6457
C 17 7.5499 1.7320 5.5678 3.0000 2.6458 4.0000
C 18 6.2450 1.7321 5.5678 1.7320 2.0000 2.6457
C 19 2.6458 4.3589 2.6458 3.6055 3.4641 3.0000
C 20 7.9373 3.0000 7.0000 3.4641 3.6056 4.3589
C 21 8.1854 2.6457 6.5574 3.6056 3.4641 4.5826
C 22 7.0000 2.6458 6.5574 2.6457 3.0000 3.4641
C 23 1.7320 4.5827 3.6056 3.4641 3.6056 2.6458
C 24 3.0000 5.1962 2.6458 4.5826 4.3589 4.0000
C 25 8.7178 4.0000 8.0000 4.3589 4.5826 5.1962
C 26 1.0000 5.5678 4.3590 4.3589 4.5826 3.4641
C 27 4.3589 3.6056 1.0001 3.6055 3.0000 3.4641
C 28 2.6457 6.0828 3.6056 5.2915 5.1962 4.5826
C 29 1.7320 6.2450 4.3590 5.1962 5.2915 4.3589
C 30 1.0000 7.0000 6.0828 5.5677 6.0000 4.5826
C 31 1.7320 7.5499 6.0828 6.2450 6.5574 5.2915
C 32 1.7321 7.5499 7.0001 6.0000 6.5575 5.0001
C 33 2.6458 8.5441 7.0001 7.2111 7.5499 6.2450
C 34 2.6458 8.5441 7.8103 7.0000 7.5498 6.0000
C 35 3.0000 9.0001 7.8103 7.5499 8.0000 6.5575
H 36 4.2029 1.8397 3.7980 0.6200 0.8743 0.8743
H 37 5.3371 0.8744 4.2101 0.8743 0.6200 1.8396
H 38 3.8024 2.9083 4.9753 1.1766 2.1114 0.6200
H 39 3.0074 3.2380 4.4727 1.6200 2.2901 0.6201
H 40 3.5087 2.5121 3.7437 1.1766 1.5200 0.6200
H 41 5.7166 1.4956 5.1222 1.1766 1.5200 2.1114
H 42 5.7745 2.3716 5.8809 1.6200 2.2901 2.2901
H 43 4.9080 2.5559 5.5256 1.1766 2.1114 1.5200
H 44 6.3328 0.6200 3.7289 2.2901 1.4158 3.1408
H 45 2.7609 3.5669 2.8500 2.6781 2.6215 2.0791
H 46 5.6519 1.8397 5.3763 1.2347 1.7732 2.0699
H 47 8.7923 3.1407 6.9530 4.2100 4.0130 5.1927
H 48 6.9386 3.1408 6.9530 2.8292 3.3533 3.5191
H 49 1.8396 4.2030 3.8243 2.9436 3.2069 2.0699
H 50 3.6200 5.2330 2.2146 4.8212 4.4726 4.3433
H 51 3.1407 6.6019 3.8243 5.8809 5.7415 5.1927
H 52 1.8397 6.8429 4.9340 5.7415 5.8808 4.8708
H 53 1.8397 7.3256 5.5844 6.1257 6.3470 5.2100
H 54 1.8397 7.3257 7.1152 5.7153 6.3470 4.7207
H 55 3.1408 8.9211 7.1152 7.6541 7.9350 6.7056
H 56 3.1408 8.9210 8.3705 7.3297 7.9350 6.3328
H 57 3.6200 9.6200 8.3705 8.1660 8.6200 7.1725
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.6457 0.0000
C 15 1.7321 2.6458 0.0000
C 16 4.0000 1.7320 4.3589 0.0000
C 17 2.6458 3.4641 1.0000 5.1962 0.0000
C 18 1.0000 3.0000 1.0001 4.5826 1.7321 0.0000
C 19 4.5826 2.6457 5.1962 1.0000 6.0828 5.2915
C 20 2.6458 4.5826 2.0000 6.2450 1.7320 1.7321
C 21 3.0000 4.3589 1.7320 6.0828 1.0000 2.0000
C 22 1.7320 4.0000 1.7321 5.5678 2.0000 1.0000
C 23 4.3589 3.0000 5.2916 1.7321 6.2450 5.1962
C 24 5.5678 3.4641 6.0828 1.7320 6.9282 6.2450
C 25 3.4641 5.5678 3.0000 7.2111 2.6457 2.6458
C 26 5.1962 4.0000 6.2450 2.6458 7.2111 6.0828
C 27 4.5826 2.0000 4.5826 1.0000 5.2915 5.0000
C 28 6.2450 4.3589 6.9283 2.6458 7.8103 7.0000
C 29 6.0828 4.5826 7.0000 3.0000 7.9373 6.9282
C 30 6.2450 5.5677 7.5499 4.3589 8.5440 7.2111
C 31 7.0000 6.0000 8.1854 4.5826 9.1651 7.9372
C 32 6.5575 6.2450 8.0001 5.1962 9.0001 7.5499
C 33 7.9373 7.0000 9.1652 5.5678 10.1489 8.8882
C 34 7.5499 7.2111 9.0001 6.0828 10.0000 8.5440
C 35 8.1854 7.5498 9.5395 6.2450 10.5357 9.1651
H 36 1.6200 1.2346 2.3716 2.3800 3.3533 2.2901
H 37 1.2346 1.6200 1.2347 3.2380 2.2146 1.3800
H 38 1.5200 2.5557 3.0634 3.2566 4.0478 2.5121
H 39 2.2901 2.3716 3.6201 2.6009 4.6201 3.2380
H 40 2.1114 1.4955 3.0634 2.0403 4.0477 2.9083
H 41 0.6200 2.5121 1.1121 4.0478 2.0403 0.5572
H 42 0.6200 3.2380 1.8397 4.6200 2.6009 0.8743
H 43 0.6200 2.9083 2.3521 4.0478 3.2567 1.5679
H 44 2.6200 1.8397 1.4158 3.5192 1.8397 2.2901
H 45 3.6500 1.9293 4.3443 0.8500 5.2652 4.3786
H 46 0.3800 2.7431 1.4158 4.2029 2.2901 0.6200
H 47 3.6200 4.8708 2.2900 6.6018 1.4158 2.6200
H 48 1.8397 4.3433 2.2901 5.8193 2.6200 1.4158
H 49 3.7980 2.7431 4.8399 1.8397 5.8142 4.6695
H 50 5.8193 3.5191 6.1648 1.8397 6.9559 6.4222
H 51 6.8428 4.8708 7.4716 3.1408 8.3334 7.5792
H 52 6.6018 5.1927 7.5792 3.6200 8.5255 7.4716
H 53 6.9386 5.7153 8.0178 4.2029 8.9814 7.8437
H 54 6.1988 6.1257 7.7088 5.2331 8.7066 7.1975
H 55 8.4158 7.3297 9.5826 5.8194 10.5568 9.3512
H 56 7.8169 7.6540 9.3255 6.6018 10.3240 8.8161
H 57 8.7923 8.1660 10.1570 6.8428 11.1537 9.7747
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 7.0000 0.0000
C 21 6.9282 1.0000 0.0000
C 22 6.2450 1.0001 1.7321 0.0000
C 23 1.0001 6.9283 7.0000 6.0828 0.0000
C 24 1.0000 7.9373 7.8102 7.2111 1.7321 0.0000
C 25 7.9373 1.0000 1.7320 1.7321 7.8103 8.8882
C 26 1.7321 7.8103 7.9373 6.9282 1.0000 2.0000
C 27 1.7320 6.5574 6.2450 6.0000 2.6458 2.0000
C 28 1.7321 8.7178 8.6603 7.9373 2.0000 1.0001
C 29 2.0000 8.6603 8.7178 7.8102 1.7320 1.7321
C 30 3.4641 8.8882 9.1651 7.9372 2.6457 3.6055
C 31 3.6055 9.6437 9.8489 8.7178 2.9999 3.4641
C 32 4.3590 9.1652 9.5395 8.1854 3.4641 4.5826
C 33 4.5826 10.5831 10.8167 9.6437 4.0000 4.3590
C 34 5.1962 10.1489 10.5357 9.1651 4.3589 5.2915
C 35 5.2915 10.8167 11.1356 9.8489 4.5826 5.1962
H 36 3.0074 4.0131 4.0601 3.2380 2.9436 3.9755
H 37 4.0130 3.0074 2.9436 2.3800 4.0601 4.9340
H 38 3.5505 4.1517 4.5067 3.1995 3.0874 4.5475
H 39 2.7431 4.9341 5.1928 4.0130 2.2146 3.7289
H 40 2.4825 4.6403 4.7390 3.8121 2.2884 3.4769
H 41 4.7390 2.2884 2.4825 1.5200 4.6403 5.6972
H 42 5.1927 2.2146 2.7431 1.2346 4.9340 6.1810
H 43 4.5067 3.0875 3.5505 2.1114 4.1517 5.5055
H 44 4.4726 3.3533 2.8292 3.1408 4.8213 5.2330
H 45 0.9341 6.0969 6.0723 5.3219 1.0829 1.9294
H 46 4.8399 2.2901 2.6200 1.4158 4.6695 5.8142
H 47 7.4716 1.4157 0.6200 2.2901 7.5792 8.3333
H 48 6.4222 1.4158 2.2901 0.6200 6.1648 7.4070
H 49 1.4158 6.3988 6.5242 5.5285 0.6200 2.2901
H 50 1.4158 8.0774 7.8743 7.4070 2.2901 0.6200
H 51 2.2901 9.2901 9.2024 8.5255 2.6200 1.4158
H 52 2.6200 9.2024 9.2900 8.3333 2.2900 2.2901
H 53 3.2070 9.5669 9.7100 8.6686 2.7430 2.9436
H 54 4.4727 8.7719 9.1960 7.7823 3.5191 4.8213
H 55 4.8213 11.0592 11.2555 10.1333 4.3433 4.4727
H 56 5.7415 10.3791 10.8150 9.3864 4.8707 5.8809
H 57 5.8809 11.4195 11.7484 10.4481 5.1927 5.7415
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 8.6603 0.0000
C 27 7.5498 3.4641 0.0000
C 28 9.6437 1.7320 3.0000 0.0000
C 29 9.5394 1.0000 3.6055 1.0000 0.0000
C 30 9.6437 1.7320 5.1961 2.9999 2.0000 0.0000
C 31 10.4403 2.0000 5.2915 2.6457 1.7320 1.0000
C 32 9.8489 2.6458 6.0828 4.0000 3.0000 1.0001
C 33 11.3579 3.0000 6.2450 3.4641 2.6458 1.7321
C 34 10.8167 3.4641 6.9282 4.5826 3.6055 1.7321
C 35 11.5326 3.6055 7.0000 4.3589 3.4641 2.0000
H 36 4.9340 3.8787 3.0074 4.7100 4.6695 5.2004
H 37 3.9755 5.0104 3.6200 5.7415 5.7745 6.3328
H 38 4.9156 3.8121 4.0840 5.0675 4.7546 4.7390
H 39 5.7415 2.9435 3.5192 4.2029 3.8787 3.9754
H 40 5.5322 3.1995 2.8441 4.1339 4.0204 4.5067
H 41 3.1995 5.5323 4.5067 6.4446 6.3723 6.6898
H 42 2.9436 5.7415 5.1927 6.8428 6.6486 6.7055
H 43 3.8121 4.9156 4.7390 6.1022 5.8449 5.8322
H 44 4.3433 5.8193 3.4849 6.1648 6.4222 7.3297
H 45 7.0230 2.0791 1.8500 2.6216 2.6782 3.7111
H 46 3.1408 5.5285 4.7206 6.5242 6.3988 6.6109
H 47 1.8396 8.5255 6.7056 9.2024 9.2900 9.7747
H 48 1.8397 6.9559 6.3328 8.0774 7.8743 7.8437
H 49 7.2598 1.4158 2.8292 2.6200 2.2901 2.8291
H 50 9.0479 2.6200 1.7732 1.4158 2.2901 4.2100
H 51 10.2247 2.2901 3.3533 0.6200 1.4158 3.3532
H 52 10.0650 1.4158 4.2100 1.4157 0.6200 1.7732
H 53 10.3993 1.7732 4.8399 2.0698 1.2347 1.4158
H 54 9.4184 2.8292 6.1648 4.3433 3.3533 1.4158
H 55 11.8552 3.3533 6.4222 3.5191 2.8292 2.2901
H 56 11.0048 4.0130 7.4715 5.1927 4.2100 2.2901
H 57 12.1254 4.2100 7.5792 4.8707 4.0130 2.6200
C 31 C 32 C 33 C 34 C 35 H 36
------------------------------------------------------------------
C 31 0.0000
C 32 1.7321 0.0000
C 33 1.0001 2.0000 0.0000
C 34 2.0000 1.0000 1.7320 0.0000
C 35 1.7321 1.7320 1.0000 1.0000 0.0000
H 36 5.8141 5.7153 6.7959 6.7115 7.1975 0.0000
H 37 6.9530 6.8180 7.9350 7.8169 8.3273 1.1391
H 38 5.5256 5.0383 6.4446 6.0320 6.6677 1.3470
H 39 4.7100 4.3800 5.6519 5.3800 5.9434 1.4158
H 40 5.1222 5.0384 6.1023 6.0320 6.5047 0.6949
H 41 7.3996 7.0589 8.3563 8.0562 8.6546 1.7346
H 42 7.4969 6.9530 8.4158 7.9350 8.6142 2.2400
H 43 6.6344 6.0780 7.5460 7.0617 7.7374 1.7346
H 44 7.8169 7.9351 8.8162 8.9210 9.3255 2.2901
H 45 4.0771 4.4803 5.0767 5.4058 5.6633 2.0890
H 46 7.3542 6.9343 8.2973 7.9275 8.5571 1.8397
H 47 10.4481 10.1570 11.4195 11.1537 11.7484 4.6468
H 48 8.6686 8.0178 9.5669 8.9814 9.7100 3.4458
H 49 3.3532 3.5191 4.3433 4.4726 4.8212 2.4694
H 50 4.0130 5.1928 4.8708 5.8809 5.7415 4.2029
H 51 2.8291 4.3433 3.5191 4.8212 4.4726 5.2915
H 52 1.2347 2.7431 2.0699 3.2070 2.9436 5.2330
H 53 0.6200 2.2901 1.4158 2.6200 2.2901 5.6519
H 54 2.2901 0.6200 2.6200 1.4158 2.2901 5.4862
H 55 1.4158 2.6200 0.6200 2.2901 1.4158 7.2111
H 56 2.6200 1.4157 2.2900 0.6200 1.4158 7.0819
H 57 2.2901 2.2900 1.4157 1.4158 0.6200 7.8169
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.0437 0.0000
H 39 2.4522 0.8768 0.0000
H 40 1.8332 1.2399 0.8769 0.0000
H 41 0.9137 2.0379 2.7145 2.3520 0.0000
H 42 1.7320 1.9721 2.8059 2.7145 0.8768 0.0000
H 43 1.7270 1.1121 1.9721 2.0379 1.2400 0.8768
H 44 1.4674 3.4624 3.7059 2.9170 2.1060 2.9788
H 45 3.1352 2.6487 1.8868 1.5486 3.8236 4.2591
H 46 1.1971 1.8960 2.6458 2.3963 0.3475 0.5415
H 47 3.5192 5.1259 5.8050 5.3312 3.0986 3.3533
H 48 2.7431 3.1552 4.0131 3.9474 1.8332 1.2347
H 49 3.6056 2.4801 1.6041 1.7853 4.1179 4.3589
H 50 5.0728 4.9203 4.1416 3.7799 5.8870 6.4384
H 51 6.3006 5.6842 4.8212 4.7316 7.0254 7.4443
H 52 6.3492 5.2278 4.3589 4.5703 6.9178 7.1535
H 53 6.7833 5.5084 4.6597 4.9715 7.2961 7.4655
H 54 6.5575 4.6908 4.1053 4.8307 6.7270 6.5575
H 55 8.3485 6.9399 6.1257 6.5220 8.8121 8.9117
H 56 8.1660 6.3105 5.7152 6.4152 8.3469 8.1660
H 57 8.9461 7.2734 6.5574 7.1243 9.2667 9.2137
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 3.1721 0.0000
H 45 3.5769 3.7631 0.0000
H 46 0.9679 2.4522 3.9128 0.0000
H 47 4.1685 3.2380 6.6320 3.2400 0.0000
H 48 2.0437 3.6739 5.4893 1.6200 2.8059 0.0000
H 49 3.5583 4.5049 1.0149 4.1223 7.1151 5.5843
H 50 5.8173 5.1962 2.2718 6.0360 8.3704 7.6484
H 51 6.7128 6.6487 3.2038 7.1151 9.7341 8.6783
H 52 6.3310 7.0323 3.2787 6.9282 9.8680 8.3704
H 53 6.6201 7.5499 3.7870 7.2797 10.2988 8.6636
H 54 5.6891 7.7469 4.4644 6.5783 9.8155 7.5806
H 55 8.0477 9.1611 5.4004 8.7696 11.8522 10.0794
H 56 7.3011 9.3240 5.8952 8.1966 11.4347 9.1651
H 57 8.3370 9.9445 6.2746 9.1651 12.3619 10.2988
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 2.8059 0.0000
H 51 3.2400 1.6200 0.0000
H 52 2.8059 2.8059 1.6199 0.0000
H 53 3.1864 3.4641 2.2146 0.6582 0.0000
H 54 3.4641 5.4400 4.7432 3.1864 2.8059 0.0000
H 55 4.7432 4.9340 3.4641 2.2146 1.6200 3.2400
H 56 4.9339 6.4759 5.4399 3.8242 3.2400 1.6199
H 57 5.4399 6.2700 4.9339 3.4641 2.8059 2.8059
H 55 H 56 H 57
---------------------------------
H 55 0.0000
H 56 2.8059 0.0000
H 57 1.6199 1.6200 0.0000
ATOMIC CHARGES
Cl 1 -0.0816210615
F 2 -0.1659020494
F 3 -0.1659020494
F 4 -0.1659020494
O 5 -0.4401230216
O 6 -0.2486810566
O 7 -0.4560159336
N 8 -0.3301054039
N 9 -0.1923023332
C 10 -0.0179206847
C 11 0.1208702633
C 12 -0.0604620731
C 13 -0.0604620731
C 14 0.3293713672
C 15 0.0463230825
C 16 0.2129210717
C 17 0.0622952600
C 18 -0.0388819818
C 19 0.0103048212
C 20 0.0563008725
C 21 -0.0299621815
C 22 -0.0482894371
C 23 -0.0116381518
C 24 -0.0538276778
C 25 0.4174658155
C 26 0.1288449564
C 27 0.1122928528
C 28 -0.0578817195
C 29 -0.0193100611
C 30 0.1284388025
C 31 -0.0193309434
C 32 -0.0193309434
C 33 -0.0582854807
C 34 -0.0582854807
C 35 -0.0615343482
H 36 0.0318644997
H 37 0.0616275846
H 38 0.0233029831
H 39 0.0233029831
H 40 0.0233029831
H 41 0.0233029831
H 42 0.0233029831
H 43 0.0233029831
H 44 0.1469166534
H 45 0.0948087256
H 46 0.0636512448
H 47 0.0638144245
H 48 0.0623622444
H 49 0.0658431258
H 50 0.0621798168
H 51 0.0618811658
H 52 0.0654197031
H 53 0.0654194740
H 54 0.0654194740
H 55 0.0618710334
H 56 0.0618710334
H 57 0.0617609292
BOND ANGLES
16 5 14 C3 O3 C2 120.001
14 5 16 C2 O3 C3 120.001
5 16 19 O3 C3 Car 120.001
5 16 27 O3 C3 C1 120.001
5 16 45 O3 C3 HC 59.999
30 7 26 Car O3 Car 119.999
7 26 29 O3 Car Car 120.001
26 7 30 Car O3 Car 119.999
7 30 31 O3 Car Car 120.001
7 30 32 O3 Car Car 120.001
14 11 8 C2 C3 Npl 119.998
11 8 15 C3 Npl Car 119.998
11 8 44 C3 Npl HC 120.000
37 11 8 HC C3 Npl 60.002
11 8 15 C3 Npl Car 119.998
11 8 44 C3 Npl HC 120.000
44 8 15 HC Npl Car 120.002
8 15 17 Npl Car Car 120.001
8 15 18 Npl Car Car 119.998
15 8 44 Car Npl HC 120.002
12 10 11 C3 C3 C3 119.999
10 11 8 C3 C3 Npl 120.001
10 11 14 C3 C3 C2 120.001
10 11 37 C3 C3 HC 59.999
13 10 11 C3 C3 C3 120.001
10 11 8 C3 C3 Npl 120.001
10 11 14 C3 C3 C2 120.001
10 11 37 C3 C3 HC 59.999
36 10 11 HC C3 C3 59.999
10 11 8 C3 C3 Npl 120.001
10 11 14 C3 C3 C2 120.001
10 11 37 C3 C3 HC 59.999
11 10 12 C3 C3 C3 119.999
10 12 38 C3 C3 HC 90.001
10 12 39 C3 C3 HC 179.974
10 12 40 C3 C3 HC 89.999
13 10 12 C3 C3 C3 120.001
10 12 38 C3 C3 HC 90.001
10 12 39 C3 C3 HC 179.974
10 12 40 C3 C3 HC 89.999
36 10 12 HC C3 C3 59.999
10 12 38 C3 C3 HC 90.001
10 12 39 C3 C3 HC 179.974
10 12 40 C3 C3 HC 89.999
11 10 13 C3 C3 C3 120.001
10 13 41 C3 C3 HC 90.000
10 13 42 C3 C3 HC 179.974
10 13 43 C3 C3 HC 90.000
12 10 13 C3 C3 C3 120.001
10 13 41 C3 C3 HC 90.000
10 13 42 C3 C3 HC 179.974
10 13 43 C3 C3 HC 90.000
36 10 13 HC C3 C3 179.974
10 13 41 C3 C3 HC 90.000
10 13 42 C3 C3 HC 179.974
10 13 43 C3 C3 HC 90.000
11 10 36 C3 C3 HC 59.999
12 10 36 C3 C3 HC 59.999
13 10 36 C3 C3 HC 179.974
8 11 14 Npl C3 C2 119.998
37 11 14 HC C3 C2 179.974
8 11 37 Npl C3 HC 60.002
14 11 37 C2 C3 HC 179.974
39 12 38 HC C3 HC 89.995
40 12 38 HC C3 HC 179.974
38 12 39 HC C3 HC 89.995
40 12 39 HC C3 HC 90.005
38 12 40 HC C3 HC 179.974
39 12 40 HC C3 HC 90.005
42 13 41 HC C3 HC 90.000
43 13 41 HC C3 HC 179.974
41 13 42 HC C3 HC 90.000
43 13 42 HC C3 HC 90.000
41 13 43 HC C3 HC 179.974
42 13 43 HC C3 HC 90.000
18 15 17 Car Car Car 120.001
15 17 21 Car Car Car 120.001
17 15 18 Car Car Car 120.001
15 18 22 Car Car Car 119.998
15 18 46 Car Car HC 120.000
27 16 19 C1 C3 Car 119.999
16 19 23 C3 Car Car 120.001
16 19 24 C3 Car Car 120.001
45 16 19 HC C3 Car 60.001
16 19 23 C3 Car Car 120.001
16 19 24 C3 Car Car 120.001
19 16 27 Car C3 C1 119.999
45 16 27 HC C3 C1 179.974
19 16 45 Car C3 HC 60.001
27 16 45 C1 C3 HC 179.974
46 18 22 HC Car Car 120.002
18 22 48 Car Car HC 120.002
22 18 46 Car Car HC 120.002
24 19 23 Car Car Car 119.998
19 23 26 Car Car Car 120.001
19 23 49 Car Car HC 119.998
23 19 24 Car Car Car 119.998
19 24 28 Car Car Car 119.998
19 24 50 Car Car HC 120.002
22 20 21 Car Car Car 120.001
20 21 47 Car Car HC 119.998
25 20 21 C3 Car Car 120.001
20 21 47 Car Car HC 119.998
21 20 22 Car Car Car 120.001
20 22 48 Car Car HC 120.000
25 20 22 C3 Car Car 119.998
20 22 48 Car Car HC 120.000
21 20 25 Car Car C3 120.001
22 20 25 Car Car C3 119.998
49 23 26 HC Car Car 120.001
23 26 29 Car Car Car 120.001
26 23 49 Car Car HC 120.001
50 24 28 HC Car Car 120.000
24 28 29 Car Car Car 120.001
24 28 51 Car Car HC 119.998
28 24 50 Car Car HC 120.000
51 28 29 HC Car Car 120.001
28 29 52 Car Car HC 119.998
29 28 51 Car Car HC 120.001
32 30 31 Car Car Car 119.998
30 31 33 Car Car Car 119.998
30 31 53 Car Car HC 120.002
31 30 32 Car Car Car 119.998
30 32 34 Car Car Car 120.001
30 32 54 Car Car HC 119.998
53 31 33 HC Car Car 120.000
31 33 35 Car Car Car 120.001
31 33 55 Car Car HC 119.998
33 31 53 Car Car HC 120.000
54 32 34 HC Car Car 120.001
32 34 35 Car Car Car 120.001
32 34 56 Car Car HC 119.998
34 32 54 Car Car HC 120.001
55 33 35 HC Car Car 120.001
33 35 57 Car Car HC 119.998
35 33 55 Car Car HC 120.001
56 34 35 HC Car Car 120.002
34 35 57 Car Car HC 120.002
35 34 56 Car Car HC 120.002
TORSION ANGLES
16 5 14 6 0.026
16 5 14 11 179.974
14 5 16 19 179.974
14 5 16 27 0.026
14 5 16 45 179.974
30 7 26 23 179.974
30 7 26 29 0.026
26 7 30 31 0.026
26 7 30 32 179.974
10 11 8 15 0.026
10 11 8 44 179.974
14 11 8 15 179.974
14 11 8 44 0.026
37 11 8 15 0.026
37 11 8 44 179.974
11 8 15 17 179.974
11 8 15 18 0.026
44 8 15 17 0.026
44 8 15 18 179.974
12 10 11 8 179.974
12 10 11 14 0.026
12 10 11 37 179.974
13 10 11 8 0.026
13 10 11 14 179.974
13 10 11 37 0.026
36 10 11 8 179.974
36 10 11 14 0.026
36 10 11 37 179.974
11 10 12 38 179.974
11 10 12 39 179.974
11 10 12 40 0.026
13 10 12 38 0.026
13 10 12 39 0.026
13 10 12 40 179.974
36 10 12 38 179.974
36 10 12 39 179.974
36 10 12 40 0.026
11 10 13 41 0.026
11 10 13 42 180.000
11 10 13 43 179.974
12 10 13 41 179.974
12 10 13 42 180.000
12 10 13 43 0.026
36 10 13 41 180.000
36 10 13 42 180.000
36 10 13 43 180.000
8 11 14 5 179.974
8 11 14 6 0.026
10 11 14 5 0.026
10 11 14 6 179.974
37 11 14 5 180.000
37 11 14 6 180.000
8 15 17 1 0.026
8 15 17 21 179.974
18 15 17 1 179.974
18 15 17 21 0.026
8 15 18 22 179.974
8 15 18 46 0.026
17 15 18 22 0.026
17 15 18 46 179.974
5 16 19 23 0.026
5 16 19 24 179.974
27 16 19 23 179.974
27 16 19 24 0.026
45 16 19 23 0.026
45 16 19 24 179.974
5 16 27 9 0.026
19 16 27 9 179.974
45 16 27 9 0.026
1 17 21 20 179.974
1 17 21 47 0.026
15 17 21 20 0.026
15 17 21 47 179.974
15 18 22 20 0.026
15 18 22 48 179.974
46 18 22 20 179.974
46 18 22 48 0.026
16 19 23 26 179.974
16 19 23 49 0.026
24 19 23 26 0.026
24 19 23 49 179.974
16 19 24 28 179.974
16 19 24 50 0.026
23 19 24 28 0.026
23 19 24 50 179.974
22 20 21 17 0.026
22 20 21 47 179.974
25 20 21 17 179.974
25 20 21 47 0.026
21 20 22 18 0.026
21 20 22 48 179.974
25 20 22 18 179.974
25 20 22 48 0.026
21 20 25 2 180.000
21 20 25 3 179.974
21 20 25 4 0.026
22 20 25 2 180.000
22 20 25 3 0.026
22 20 25 4 179.974
19 23 26 7 179.974
19 23 26 29 0.026
49 23 26 7 0.026
49 23 26 29 179.974
19 24 28 29 0.026
19 24 28 51 179.974
50 24 28 29 179.974
50 24 28 51 0.026
7 26 29 28 179.974
7 26 29 52 0.026
23 26 29 28 0.026
23 26 29 52 179.974
24 28 29 26 0.026
24 28 29 52 179.974
51 28 29 26 179.974
51 28 29 52 0.026
7 30 31 33 179.974
7 30 31 53 0.026
32 30 31 33 0.026
32 30 31 53 179.974
7 30 32 34 179.974
7 30 32 54 0.026
31 30 32 34 0.026
31 30 32 54 179.974
30 31 33 35 0.026
30 31 33 55 179.974
53 31 33 35 179.974
53 31 33 55 0.026
30 32 34 35 0.026
30 32 34 56 179.974
54 32 34 35 179.974
54 32 34 56 0.026
31 33 35 34 0.026
31 33 35 57 179.974
55 33 35 34 179.974
55 33 35 57 0.026
32 34 35 33 0.026
32 34 35 57 179.974
56 34 35 33 179.974
56 34 35 57 0.026
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 16 is chiral: counterclockwise
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