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Pentamidine isethionate |
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ID: API-38691 CAS:140-64-7 Supplier:APIchem SMILES:S(=O)(=O)(O)CCO.S(=O)(=O)(O)CCO.O(CCCCCOc1ccc(cc1)C(=N)N)c1ccc(cc1)C(=N)N ChemMol.com FORMULA: C23H36N4O10S2
MASS: 592.6827
EXACT MASS: 592.1872854
INTERATOMIC DISTANCES
S 1 S 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
S 1 0.0000
S 2 11.4660 0.0000
O 3 10.0714 6.4178 0.0000
O 4 13.0302 11.4675 5.1962 0.0000
O 5 1.0001 11.8355 10.8894 13.9975 0.0000
O 6 11.1741 1.0000 7.1220 12.2490 11.4660 0.0000
O 7 2.6457 10.0355 7.5922 10.3920 3.6055 9.9551
O 8 13.2750 2.6458 5.9291 10.3667 13.7781 3.6055
O 9 1.0001 12.4138 10.6995 13.3279 1.4143 12.1447
O 10 1.0000 10.5279 9.5072 12.8037 1.4143 10.2092
O 11 10.5279 1.0000 5.7098 10.8499 10.9292 1.4142
O 12 12.4137 1.0000 7.1955 12.1361 12.7558 1.4142
N 13 7.7599 3.9343 4.5826 9.6437 8.2681 4.0017
N 14 15.5720 16.0099 9.6437 4.5826 16.5721 16.7587
N 15 6.2732 5.6643 4.5826 9.1651 6.8919 5.7113
N 16 14.1011 15.5826 9.1652 4.5826 15.0993 16.2590
C 17 10.9480 9.0479 2.6458 2.6457 11.8745 9.7672
C 18 10.8728 8.0805 1.7321 3.4641 11.7628 8.8221
C 19 11.8744 9.7672 3.4641 1.7320 12.8120 10.5325
C 20 10.0036 7.3999 1.0000 4.3589 10.8728 8.0804
C 21 12.0682 10.7224 4.3589 1.0000 13.0303 11.4675
C 22 13.3201 12.4126 6.0828 1.0000 14.3028 13.1761
C 23 9.2892 5.8012 1.0000 6.0828 10.0715 6.4178
C 24 8.3538 6.2999 1.7320 6.2450 9.1614 6.7988
C 25 14.3027 13.1761 6.9282 1.7320 15.2877 13.9694
C 26 9.5210 4.8046 1.7320 6.9282 10.2369 5.4423
C 27 12.6855 12.6534 6.2450 1.7320 13.6773 13.3658
C 28 7.8741 4.9582 2.9999 7.9372 8.5526 5.3027
C 29 14.0963 14.3253 7.9373 3.0000 15.0947 15.0582
C 30 7.5922 5.9290 2.6457 7.2111 8.3539 6.2999
C 31 14.6700 14.1131 7.8102 2.6457 15.6638 14.8900
C 32 8.8603 4.3068 2.6457 7.8102 9.5211 4.8046
C 33 13.0981 13.6264 7.2111 2.6457 14.0964 14.3253
C 34 14.5721 15.2900 8.8882 4.0000 15.5721 16.0099
C 35 7.2703 4.8009 4.0000 8.8882 7.8741 4.9582
C 36 11.8354 1.0000 5.8012 10.7224 12.2755 2.0000
C 37 1.0000 11.1741 9.2892 12.0682 2.0000 10.9659
C 38 12.8303 1.7320 6.2999 11.0002 13.2750 2.6457
C 39 1.7320 10.2138 8.3538 11.3639 2.6458 10.0355
H 40 10.8245 9.5690 3.1512 2.4059 11.7699 10.2624
H 41 10.3289 8.8154 2.4059 3.1512 11.2546 9.4911
H 42 11.0832 7.5845 1.4156 3.8917 11.9486 8.3573
H 43 11.4866 8.3664 2.1828 3.1022 12.3795 9.1486
H 44 12.0100 9.2871 3.1022 2.1829 12.9295 10.0781
H 45 12.4943 10.0739 3.8917 1.4156 13.4320 10.8712
H 46 9.7983 7.9423 1.5967 4.0507 10.6943 8.5925
H 47 9.3959 7.2102 1.0812 4.8281 10.2598 7.8331
H 48 12.0139 11.2273 4.8281 1.0813 12.9883 11.9500
H 49 11.4494 10.4612 4.0506 1.5968 12.4125 11.1717
H 50 8.2889 6.9186 1.8396 5.8141 9.1363 7.4176
H 51 14.7115 13.0955 6.9559 1.8397 15.6905 13.9157
H 52 10.1245 4.5789 1.8397 6.9559 10.8292 5.3029
H 53 12.0713 12.2320 5.8142 1.8396 13.0623 12.9196
H 54 15.2861 14.5916 8.3334 3.1408 16.2804 15.3847
H 55 7.0023 6.3655 3.1408 7.4071 7.7819 6.6660
H 56 12.7654 13.8219 7.4071 3.1407 13.7652 14.4900
H 57 9.1013 3.6905 3.1407 8.3333 9.7138 4.1874
H 58 7.4948 4.0189 5.1927 10.2247 7.9421 3.9302
H 59 8.3794 3.3914 4.4186 9.5668 8.8870 3.5576
H 60 15.8924 16.6029 10.2247 5.1927 16.8919 17.3439
H 61 15.8898 15.8853 9.5669 4.4187 16.8894 16.6582
H 62 11.8942 1.5968 5.3101 10.1571 12.3794 2.5913
H 63 11.2347 1.0813 5.3747 10.3922 11.6882 1.9884
H 64 1.5967 11.2501 8.9993 11.5756 2.5913 11.0960
H 65 1.0813 11.7922 9.7750 12.3571 1.9885 11.5859
H 66 5.9421 5.7233 5.1927 9.7747 6.4972 5.6614
H 67 14.4542 16.1913 9.7747 5.1927 15.4496 16.8615
H 68 12.7974 1.4155 6.7600 11.5480 13.1992 2.1996
H 69 13.4316 2.1829 6.8109 11.3976 13.8649 2.9967
H 70 1.4155 10.1573 8.6971 11.8885 2.1997 9.9195
H 71 2.1828 9.5948 7.9030 11.1361 2.9967 9.4162
H 72 1.4158 12.4522 11.4479 14.4363 0.6200 12.0759
H 73 10.5778 1.4158 7.0162 12.1878 10.8572 0.6201
H 74 3.1408 9.4658 7.0023 9.9692 4.0602 9.4134
H 75 13.8947 3.1408 6.3655 10.6224 14.3977 4.0601
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 11.4660 0.0000
O 9 3.1196 14.1631 0.0000
O 10 2.5035 12.4041 2.0000 0.0000
O 11 9.0450 3.1196 11.4660 9.6023 0.0000
O 12 11.0278 2.5036 13.3692 11.4660 2.0000 0.0000
N 13 6.1176 5.5176 8.6600 6.8876 2.9367 4.9329
N 14 13.1034 14.9427 15.6016 15.6066 15.3495 16.7042
N 15 4.4228 7.0745 7.1181 5.4808 4.6653 6.6635
N 16 11.7069 14.7913 14.0723 14.2004 14.8451 16.3481
C 17 8.3107 8.2963 11.3772 10.5960 8.3554 9.7936
C 18 8.2721 7.2979 11.3812 10.4357 7.4145 8.8098
C 19 9.2310 8.7957 12.2712 11.5507 9.1295 10.4618
C 20 7.4352 6.9082 10.5540 9.5267 6.6663 8.1901
C 21 9.4261 9.7946 12.3891 11.8233 10.0591 11.4347
C 22 10.7067 11.3595 13.5478 13.1646 11.7711 13.0992
C 23 6.8919 5.7113 9.9667 8.6743 5.0067 6.6513
C 24 5.9156 6.5310 9.0055 7.7763 5.4194 7.2116
C 25 11.6952 11.9822 14.5150 14.1580 12.5735 13.8247
C 26 7.2703 4.8009 10.2678 8.8245 4.0285 5.6514
C 27 10.1060 11.7930 12.8572 12.5911 11.9525 13.3924
C 28 5.7628 5.7921 8.6630 7.1383 3.9996 5.9304
C 29 11.5721 13.3484 14.1901 14.0731 13.6468 15.0397
C 30 5.2773 6.5665 8.3040 6.9518 4.9835 6.8900
C 31 12.1003 12.9670 14.8187 14.5884 13.4882 14.7792
C 32 6.7612 4.8491 9.6584 8.1072 3.4197 5.2348
C 33 10.5722 12.7923 13.1990 13.0732 12.9112 14.3756
C 34 12.1060 14.3439 14.6036 14.6090 14.5970 16.0154
C 35 5.3912 6.0839 8.1181 6.4661 3.8029 5.7996
C 36 10.2138 1.7321 12.7558 10.9291 1.4142 1.4142
C 37 1.7320 12.8303 1.4142 1.4142 10.2092 12.1446
C 38 11.1741 1.0001 13.7471 11.9269 2.3941 1.5059
C 39 1.0000 11.8355 2.3941 1.5059 9.2423 11.1902
H 40 8.1792 8.8910 11.2040 10.5266 8.8484 10.3362
H 41 7.6925 8.2436 10.7631 9.9764 8.0770 9.6014
H 42 8.5163 6.7060 11.6350 10.5973 6.9590 8.2839
H 43 8.8809 7.3947 11.9866 11.0545 7.7526 9.0494
H 44 9.3771 8.2277 12.4516 11.6378 8.6845 9.9538
H 45 9.8507 8.9536 12.8885 12.1697 9.4793 10.7289
H 46 7.1927 7.5210 10.3004 9.3762 7.1792 8.7533
H 47 6.8390 6.9450 9.9586 8.9103 6.4222 8.0455
H 48 9.3842 10.3700 12.2867 11.8197 10.5379 11.9606
H 49 8.8079 9.6789 11.7692 11.2100 9.7586 11.2090
H 50 5.7702 7.0860 8.8852 7.7760 6.0394 7.8268
H 51 12.0895 11.7888 14.9539 14.5339 12.5320 13.7088
H 52 7.8889 4.2955 10.8792 9.4156 3.8969 5.3616
H 53 9.4882 11.4755 12.2516 11.9721 11.5054 12.9949
H 54 12.7190 13.3709 15.4288 15.2078 13.9882 15.2368
H 55 4.6606 7.1390 7.6989 6.3869 5.3970 7.3425
H 56 10.2783 13.0954 12.8270 12.7818 13.0764 14.5979
H 57 7.1177 4.3823 9.9341 8.3055 2.7998 4.6261
H 58 6.0399 5.8495 8.4232 6.5874 3.0490 5.0006
H 59 6.7039 4.8976 9.2772 7.5075 2.3918 4.3911
H 60 13.4595 15.5564 15.8876 15.9600 15.9334 17.3043
H 61 13.3872 14.7250 15.9525 15.8900 15.2547 16.5523
H 62 10.1573 1.4156 12.7939 11.0120 1.7680 1.9935
H 63 9.5947 2.1829 12.1503 10.3347 0.9736 1.8413
H 64 1.4156 12.7975 1.7679 1.9934 10.2717 12.2320
H 65 2.1828 13.4317 0.9736 1.8413 10.8261 12.7636
H 66 4.3147 7.3363 6.8281 5.0985 4.7368 6.7138
H 67 12.1042 15.4111 14.3888 14.5879 15.4480 16.9609
H 68 11.2500 1.5968 13.7318 11.8737 2.2715 0.9207
H 69 11.7922 1.0812 14.3526 12.5229 2.9526 1.6768
H 70 1.5967 11.8943 2.2716 0.9207 9.2030 11.1197
H 71 1.0812 11.2348 2.9526 1.6767 8.6244 10.5706
H 72 4.0601 14.3977 1.3895 2.0195 11.5477 13.3702
H 73 9.4134 4.0602 11.5520 9.6089 1.3894 2.0195
H 74 0.6201 10.8572 3.6973 2.8387 8.4720 10.4608
H 75 12.0759 0.6200 14.7819 13.0240 3.6973 2.8387
N 13 N 14 N 15 N 16 C 17 C 18
------------------------------------------------------------------
N 13 0.0000
N 14 13.8564 0.0000
N 15 1.7320 13.0767 0.0000
N 16 13.0767 1.7320 12.1244 0.0000
C 17 7.0000 7.0000 6.5575 6.5574 0.0000
C 18 6.2450 7.9372 6.0000 7.5498 1.0000 0.0000
C 19 7.9373 6.2450 7.5499 6.0000 1.0000 1.7320
C 20 5.2915 8.7178 5.0000 8.1854 1.7321 1.0001
C 21 8.7178 5.2915 8.1854 5.0000 1.7320 2.6457
C 22 10.4403 3.6055 9.8489 3.6055 3.4641 4.3589
C 23 3.6056 10.4403 3.6055 9.8489 3.4641 2.6458
C 24 3.4641 10.3923 3.0000 9.6437 3.6056 3.0000
C 25 11.3578 3.0000 10.8166 3.4641 4.3589 5.1961
C 26 3.0000 11.3578 3.4641 10.8167 4.3589 3.4641
C 27 10.3923 3.4641 9.6437 3.0000 3.6055 4.5826
C 28 1.7321 12.1243 1.7321 11.3578 5.2915 4.5826
C 29 12.1244 1.7320 11.3578 1.7320 5.2915 6.2450
C 30 2.6458 11.2694 2.0000 10.4403 4.5826 4.0000
C 31 12.1655 2.0000 11.5325 2.6457 5.1961 6.0827
C 32 2.0000 12.1655 2.6458 11.5326 5.1962 4.3589
C 33 11.2694 2.6457 10.4403 2.0000 4.5826 5.5678
C 34 13.0000 1.0000 12.1655 1.0000 6.2450 7.2111
C 35 1.0000 13.0000 1.0000 12.1655 6.2450 5.5678
C 36 4.1163 15.2900 5.7921 14.9427 8.3862 7.3999
C 37 7.3534 14.5721 5.7627 13.1034 10.0357 10.0037
C 38 5.0969 15.5826 6.7515 15.3401 8.7957 7.7970
C 39 6.3694 14.1011 4.7650 12.6962 9.2310 9.1417
H 40 7.3455 6.5507 6.7706 6.0148 0.6200 1.5967
H 41 6.5507 7.3455 6.0148 6.7707 0.6200 1.0812
H 42 5.9981 8.4274 5.9239 8.1090 1.5967 0.6200
H 43 6.7558 7.6549 6.5860 7.3968 1.0812 0.6199
H 44 7.6549 6.7558 7.3967 6.5860 1.0812 1.4155
H 45 8.4274 5.9982 8.1090 5.9240 1.5967 2.1828
H 46 5.6193 8.2784 5.1440 7.6679 1.4156 1.0813
H 47 4.8263 9.0740 4.4225 8.4393 2.1829 1.5968
H 48 9.0740 4.8263 8.4393 4.4225 2.1828 3.1512
H 49 8.2784 5.6193 7.6679 5.1441 1.4155 2.4059
H 50 4.0131 9.8602 3.3533 9.0678 3.2069 2.7431
H 51 11.4562 3.3533 11.0048 4.0130 4.4726 5.2330
H 52 3.3533 11.4562 4.0130 11.0048 4.4727 3.5192
H 53 9.8603 4.0130 9.0678 3.3533 3.2069 4.2029
H 54 12.7289 1.7733 12.1254 2.8292 5.7415 6.6018
H 55 2.8292 11.3139 1.7732 10.3993 4.8213 4.3434
H 56 11.3139 2.8291 10.3993 1.7732 4.8212 5.8193
H 57 1.7733 12.7289 2.8292 12.1254 5.7415 4.8708
H 58 0.6200 14.3967 1.8397 13.5796 7.5792 6.8429
H 59 0.6201 13.8702 2.2901 13.1622 6.9386 6.1257
H 60 14.3967 0.6200 13.5795 1.8396 7.5792 8.5255
H 61 13.8703 0.6201 13.1623 2.2901 6.9386 7.8437
H 62 4.1351 14.7314 5.7419 14.4186 7.8617 6.8693
H 63 3.5024 14.9408 5.1726 14.5378 7.9924 7.0184
H 64 7.3745 13.9905 5.7257 12.5087 9.6098 9.6259
H 65 7.9639 14.6907 6.3596 13.1830 10.4063 10.4212
H 66 1.8396 13.6478 0.6200 12.6651 7.1725 6.6200
H 67 13.6479 1.8396 12.6651 0.6200 7.1725 8.1660
H 68 5.1359 16.1288 6.8349 15.8511 9.2972 8.3017
H 69 5.7088 15.9783 7.3695 15.7856 9.2600 8.2600
H 70 6.3885 14.6971 4.8666 13.3033 9.7021 9.5677
H 71 5.7579 14.0464 4.1718 12.6899 8.9201 8.7737
H 72 8.8870 16.8894 7.5003 15.3865 12.3637 12.2817
H 73 3.5576 16.6582 5.2346 16.0977 9.6583 8.7368
H 74 5.5386 12.8432 3.8305 11.4961 7.8152 7.7342
H 75 6.1376 15.1825 7.6899 15.0954 8.6496 7.6567
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.6458 0.0000
C 21 1.0000 3.4641 0.0000
C 22 2.6457 5.1962 1.7320 0.0000
C 23 4.3589 1.7320 5.1962 6.9282 0.0000
C 24 4.5826 2.0000 5.2915 7.0000 1.0000 0.0000
C 25 3.4641 6.0828 2.6457 1.0000 7.8102 7.9372
C 26 5.1962 2.6457 6.0828 7.8102 1.0000 1.7320
C 27 3.0000 5.2915 2.0000 1.0000 7.0000 6.9282
C 28 6.2450 3.6055 7.0000 8.7178 2.0000 1.7320
C 29 4.5826 7.0000 3.6055 2.0000 8.7178 8.6602
C 30 5.5677 2.9999 6.2450 7.9372 1.7320 1.0000
C 31 4.3589 6.9282 3.4641 1.7320 8.6602 8.7178
C 32 6.0828 3.4641 6.9282 8.6602 1.7320 2.0000
C 33 4.0000 6.2450 3.0000 1.7320 7.9373 7.8102
C 34 5.5678 7.9373 4.5826 3.0000 9.6437 9.5394
C 35 7.2111 4.5826 7.9373 9.6437 3.0000 2.6458
C 36 9.0479 6.7988 10.0217 11.6850 5.3027 5.9290
C 37 10.9480 9.1613 11.1130 12.3402 8.5525 7.5922
C 38 9.3754 7.2979 10.3667 11.9822 5.9290 6.6474
C 39 10.1663 8.2720 10.3920 11.6952 7.5922 6.6436
H 40 1.0813 2.1829 1.4156 3.1022 3.8917 3.8981
H 41 1.5968 1.4155 2.1829 3.8917 3.1021 3.1102
H 42 2.1829 1.0813 3.1512 4.8281 2.4059 2.9561
H 43 1.4156 1.5967 2.4060 4.0507 3.1512 3.5888
H 44 0.6200 2.4059 1.5967 3.1512 4.0507 4.3997
H 45 0.6200 3.1512 1.0813 2.4060 4.8281 5.1245
H 46 2.4059 0.6200 3.1022 4.8211 2.1829 2.1943
H 47 3.1512 0.6199 3.8917 5.6148 1.4155 1.4332
H 48 1.5967 3.8917 0.6200 1.4156 5.6148 5.6192
H 49 1.0812 3.1021 0.6200 2.1829 4.8210 4.8262
H 50 4.2029 1.7732 4.8399 6.5241 1.4158 0.6200
H 51 3.5192 6.1648 2.8292 1.4158 7.8743 8.0774
H 52 5.2330 2.8292 6.1648 7.8743 1.4158 2.2900
H 53 2.7431 4.8399 1.7732 1.4157 6.5242 6.3988
H 54 4.8708 7.4716 4.0130 2.2901 9.2024 9.2900
H 55 5.8193 3.3533 6.4222 8.0774 2.2901 1.4158
H 56 4.3433 6.4222 3.3533 2.2900 8.0774 7.8743
H 57 6.6018 4.0130 7.4716 9.2024 2.2901 2.6200
H 58 8.5255 5.8808 9.2900 11.0075 4.2100 4.0130
H 59 7.8437 5.2100 8.6686 10.3992 3.4849 3.5191
H 60 6.8428 9.2900 5.8808 4.2100 11.0075 10.9336
H 61 6.1257 8.6686 5.2100 3.4849 10.3993 10.4108
H 62 8.4957 6.3101 9.4761 11.1259 4.8814 5.5748
H 63 8.6964 6.3645 9.6565 11.3410 4.8101 5.3858
H 64 10.5036 8.8135 10.6309 11.8188 8.3072 7.3295
H 65 11.2982 9.6042 11.4167 12.5853 9.0660 8.0946
H 66 8.1660 5.6199 8.7923 10.4481 4.2100 3.6200
H 67 6.6200 8.7923 5.6200 4.2100 10.4482 10.2247
H 68 9.9064 7.7600 10.8930 12.5251 6.3243 6.9869
H 69 9.8014 7.8043 10.7975 12.3865 6.4860 7.2297
H 70 10.6508 8.6735 10.9100 12.2445 7.8950 6.9722
H 71 9.8740 7.8770 10.1531 11.5154 7.1084 6.1799
H 72 13.2900 11.4050 13.4775 14.7115 10.6438 9.7235
H 73 10.4612 7.9484 11.3748 13.0955 6.2507 6.5473
H 74 8.7522 6.8770 8.9923 10.3269 6.2856 5.3146
H 75 9.0956 7.3287 10.0955 11.6200 6.2133 7.0626
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 8.6602 0.0000
C 27 1.7320 7.9373 0.0000
C 28 9.6436 1.7320 8.6602 0.0000
C 29 1.7320 9.6437 1.7320 10.3923 0.0000
C 30 8.8881 2.0000 7.8102 1.0000 9.5394 0.0000
C 31 1.0000 9.5394 2.0000 10.4403 1.0000 9.6436
C 32 9.5394 1.0000 8.7178 1.0000 10.4403 1.7320
C 33 2.0000 8.8882 1.0000 9.5394 1.0000 8.6602
C 34 2.6457 10.5830 2.6457 11.2694 1.0000 10.3923
C 35 10.5830 2.6458 9.5394 1.0001 11.2694 1.7321
C 36 12.4126 4.3068 11.9822 4.8009 13.6264 5.7113
C 37 13.3201 8.8603 11.6952 7.2703 13.0981 6.8919
C 38 12.6534 4.9582 12.3535 5.6642 13.9540 6.5309
C 39 12.6855 7.8741 11.1029 6.2733 12.5721 5.9156
H 40 4.0507 4.8281 3.1102 5.6192 4.8263 4.8384
H 41 4.8281 4.0506 3.8982 4.8262 5.6193 4.0630
H 42 5.6148 3.1022 5.1245 4.3997 6.7558 3.9399
H 43 4.8211 3.8917 4.3998 5.1244 5.9982 4.5874
H 44 3.8917 4.8211 3.5889 5.9981 5.1245 5.3983
H 45 3.1022 5.6148 2.9561 6.7558 4.3998 6.1176
H 46 5.7469 3.1512 4.8263 3.8981 6.5507 3.1671
H 47 6.5338 2.4059 5.6193 3.1102 7.3455 2.4267
H 48 2.4059 6.5338 1.4332 7.3455 3.1102 6.5415
H 49 3.1512 5.7469 2.1944 6.5507 3.8982 5.7556
H 50 7.4796 2.2901 6.3988 2.2901 8.1292 1.4158
H 51 0.6201 8.6824 2.2901 9.7593 2.2901 9.0479
H 52 8.6824 0.6200 8.0774 2.2900 9.7593 2.6199
H 53 2.2900 7.4796 0.6200 8.1292 2.2900 7.2598
H 54 1.4158 10.0650 2.6200 11.0075 1.4158 10.2247
H 55 9.0479 2.6200 7.8743 1.4158 9.5919 0.6201
H 56 2.6199 9.0479 1.4158 9.5919 1.4157 8.6824
H 57 10.0650 1.4158 9.2900 1.4158 11.0075 2.2901
H 58 11.9333 3.6200 10.9336 2.2901 12.6651 3.1408
H 59 11.2926 2.7430 10.4108 1.8397 12.1402 2.8292
H 60 3.6200 11.9333 4.0130 12.6650 2.2901 11.7968
H 61 2.7431 11.2927 3.5192 12.1402 1.8397 11.3139
H 62 11.8387 3.8997 11.4471 4.5922 13.0777 5.4505
H 63 12.0983 3.8102 11.5969 4.1996 13.2612 5.1241
H 64 12.7931 8.6787 11.1533 7.1451 12.5326 6.6890
H 65 13.5554 9.4075 11.9046 7.8405 13.2578 7.4273
H 66 11.4194 4.0130 10.2247 2.2901 11.9333 2.6200
H 67 4.0130 11.4195 3.6200 11.9333 2.2901 11.0075
H 68 13.2128 5.3364 12.8723 5.8819 14.4885 6.7909
H 69 13.0286 5.5271 12.7916 6.2792 14.3689 7.1378
H 70 13.2377 8.1081 11.6708 6.4586 13.1570 6.1890
H 71 12.5113 7.3444 10.9665 5.7160 12.4813 5.4094
H 72 15.6905 10.8292 14.0600 9.1522 15.4424 8.9322
H 73 13.9157 5.3030 13.2396 4.9761 14.9463 5.9759
H 74 11.3212 6.6520 9.7663 5.1441 11.2767 4.6606
H 75 12.2041 5.3306 12.0954 6.3855 13.6163 7.1389
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 10.3923 0.0000
C 33 1.7320 9.6437 0.0000
C 34 1.7320 11.3578 1.7320 0.0000
C 35 11.3578 1.7321 10.3923 12.1244 0.0000
C 36 13.3658 4.0017 12.9670 14.6030 4.8491 0.0000
C 37 13.6772 8.2681 12.1003 13.5721 6.7611 11.4660
C 38 13.6264 4.8009 13.3484 14.9427 5.7921 1.0000
C 39 13.0981 7.2703 11.5721 13.1034 5.7627 10.4847
H 40 4.8211 5.6148 4.0630 5.7557 6.5415 8.9340
H 41 5.6148 4.8210 4.8385 6.5415 5.7557 8.2062
H 42 6.5338 4.0507 6.1177 7.7334 5.3984 6.8706
H 43 5.7470 4.8280 5.3984 6.9830 6.1176 7.6353
H 44 4.8281 5.7469 4.5875 6.1177 6.9830 8.5399
H 45 4.0507 6.5338 3.9400 5.3984 7.7335 9.3157
H 46 6.5469 3.8917 5.7557 7.4664 4.8385 7.3709
H 47 7.3421 3.1021 6.5415 8.2566 4.0631 6.6797
H 48 3.1022 7.3421 2.4267 4.0630 8.2566 10.5499
H 49 3.8917 6.5469 3.1671 4.8385 7.4664 9.8014
H 50 8.2282 2.6200 7.2598 8.9913 3.1408 6.5354
H 51 1.4158 9.5919 2.6200 3.1408 10.7175 12.3019
H 52 9.5919 1.4157 9.0479 10.7175 3.1408 3.9764
H 53 2.6199 8.2283 1.4158 3.1407 8.9914 11.5899
H 54 0.6201 10.9336 2.2901 1.8397 11.9334 13.8253
H 55 9.7593 2.2901 8.6824 10.4108 1.8397 6.2133
H 56 2.2900 9.7593 0.6200 1.8396 10.4108 13.1958
H 57 10.9336 0.6200 10.2247 11.9333 1.8397 3.4212
H 58 12.7289 2.6200 11.7968 13.5286 1.4158 4.3424
H 59 12.1303 1.7732 11.3139 13.0386 1.4158 3.5137
H 60 2.6200 12.7289 3.1407 1.4158 13.5286 15.8903
H 61 1.7733 12.1303 2.8292 1.4158 13.0386 15.1389
H 62 12.7975 3.7199 12.4361 14.0587 4.7664 0.6201
H 63 13.0380 3.4303 12.5741 14.2295 4.2293 0.6200
H 64 13.1283 8.1450 11.5363 12.9906 6.7136 11.4895
H 65 13.8722 8.8399 12.2642 13.6916 7.3562 12.0781
H 66 12.1253 3.1408 11.0075 12.7289 1.4157 5.9549
H 67 3.1407 12.1254 2.6200 1.4158 12.7289 15.5564
H 68 14.1809 5.0771 13.8642 15.4737 5.9074 1.0812
H 69 14.0095 5.4064 13.7893 15.3618 6.4117 1.5968
H 70 13.6684 7.4453 12.1572 13.7002 5.8654 10.4855
H 71 12.9662 6.7090 11.4828 13.0527 5.1713 9.8718
H 72 16.0378 10.1246 14.4466 15.8898 8.4852 12.8952
H 73 14.8188 4.5789 14.1858 15.8853 4.5394 2.3716
H 74 11.7656 6.1421 10.2782 11.8501 4.7892 9.6224
H 75 13.1958 5.4314 13.0954 14.6149 6.6978 2.2901
C 37 C 38 C 39 H 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
C 38 12.4502 0.0000
C 39 1.0000 11.4660 0.0000
H 40 9.8900 9.3702 9.1246 0.0000
H 41 9.4185 8.6791 8.6113 0.7971 0.0000
H 42 10.2425 7.2312 9.3518 2.2063 1.6888 0.0000
H 43 10.6128 7.9613 9.7560 1.6889 1.4515 0.7970
H 44 11.1046 8.8326 10.2888 1.4515 1.6888 1.7320
H 45 11.5671 9.5848 10.7863 1.6889 2.2064 2.5291
H 46 8.9245 7.8940 8.0681 1.7320 0.9350 1.4515
H 47 8.5618 7.2528 7.6649 2.5291 1.7320 1.6888
H 48 11.0442 10.9218 10.3644 1.7320 2.5291 3.6917
H 49 10.4934 10.2006 9.7753 0.9350 1.7320 2.9752
H 50 7.4795 7.2365 6.5619 3.4289 2.6629 2.8258
H 51 13.7355 12.4953 13.0736 4.2428 4.9904 5.5966
H 52 9.4732 4.5394 8.4852 4.9904 4.2428 3.0690
H 53 11.0821 11.9992 10.4848 2.6630 3.4290 4.7740
H 54 14.2927 14.0554 13.7170 5.3920 6.1817 7.0292
H 55 6.2856 7.0626 5.3146 5.0066 4.2619 4.3562
H 56 11.7657 13.6163 11.2768 4.2619 5.0067 6.3937
H 57 8.5621 4.2567 7.5621 6.1816 5.3920 4.5177
H 58 7.1602 5.3396 6.1955 7.9079 7.1158 6.6082
H 59 7.9656 4.4879 6.9790 7.3273 6.5303 5.8234
H 60 14.8932 16.1913 14.4542 7.1158 7.9079 9.0238
H 61 14.8904 15.3942 14.3868 6.5304 7.3274 8.3040
H 62 11.4760 1.0812 10.4855 8.4208 7.7078 6.3260
H 63 10.8547 1.5967 9.8717 8.5231 7.7786 6.5136
H 64 0.6200 12.4632 1.0813 9.4372 8.9961 9.8933
H 65 0.6200 13.0608 1.5967 10.2306 9.7929 10.6845
H 66 5.5140 6.9365 4.5300 7.3769 6.6257 6.5409
H 67 13.4595 15.9580 13.0872 6.6257 7.3770 8.7271
H 68 12.4631 0.6199 11.4894 9.8620 9.1549 7.7479
H 69 13.0608 0.6200 12.0781 9.8441 9.1703 7.6813
H 70 1.0812 11.4760 0.6199 9.6209 9.0821 9.7489
H 71 1.5967 10.8548 0.6199 8.8508 8.3003 8.9521
H 72 2.3716 13.8947 3.1408 12.2392 11.7445 12.4833
H 73 10.3875 3.1408 9.4658 10.1297 9.3475 8.3028
H 74 2.2901 10.5778 1.4158 7.7135 7.1955 7.9580
H 75 13.4475 1.4158 12.4522 9.2534 8.6332 7.0532
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.9351 0.0000
H 45 1.7321 0.7970 0.0000
H 46 1.6888 2.3121 2.9753 0.0000
H 47 2.2063 2.9752 3.6917 0.7971 0.0000
H 48 2.9753 2.2063 1.6889 3.4641 4.2611 0.0000
H 49 2.3121 1.6888 1.4516 2.6670 3.4641 0.7971
H 50 3.3572 4.0920 4.7740 1.7992 1.1541 5.1262
H 51 4.7999 3.8654 3.0691 5.8840 6.6547 2.7170
H 52 3.8653 4.7998 5.5965 3.3946 2.7169 6.6547
H 53 4.0921 3.3572 2.8259 4.3418 5.1263 1.1540
H 54 6.2362 5.3074 4.5178 7.1101 7.9028 3.6871
H 55 4.9496 5.7093 6.3937 3.4185 2.7467 6.6668
H 56 5.7093 4.9496 4.3563 5.8977 6.6669 2.7467
H 57 5.3073 6.2361 7.0291 4.4690 3.6870 7.9027
H 58 7.3612 8.2551 9.0238 6.1882 5.3995 9.6320
H 59 6.6012 7.5188 8.3040 5.5955 4.7985 9.0592
H 60 8.2552 7.3612 6.6082 8.8382 9.6320 5.3995
H 61 7.5189 6.6013 5.8235 8.2623 9.0593 4.7986
H 62 7.0807 7.9767 8.7468 6.8949 6.2290 10.0140
H 63 7.2925 8.2108 8.9962 6.9204 6.2062 10.1682
H 64 10.2288 10.6848 11.1211 8.5447 8.2245 10.5409
H 65 11.0247 11.4816 11.9153 9.3401 9.0129 11.3179
H 66 7.2056 8.0164 8.7271 5.7601 5.0418 9.0365
H 67 8.0165 7.2057 6.5410 8.2692 9.0366 5.0419
H 68 8.4909 9.3739 10.1339 8.3461 7.6793 11.4394
H 69 8.3923 9.2445 9.9825 8.4075 7.7869 11.3634
H 70 10.1852 10.7498 11.2702 8.5019 8.0602 10.9014
H 71 9.3916 9.9638 10.4929 7.7096 7.2634 10.1605
H 72 12.8964 13.4252 13.9098 11.2087 10.7949 13.4150
H 73 9.0989 10.0330 10.8294 8.4336 7.6584 11.8362
H 74 8.3470 8.8731 9.3722 6.6584 6.2747 8.9812
H 75 7.7110 8.5131 9.2165 7.9461 7.4032 10.6823
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 4.3417 0.0000
H 51 3.3947 7.6533 0.0000
H 52 5.8839 2.8059 8.6603 0.0000
H 53 1.7992 5.8543 2.8059 7.6533 0.0000
H 54 4.4691 8.8105 1.6200 10.0958 3.2400 0.0000
H 55 5.8977 1.6200 9.2465 3.2400 7.3024 10.3525
H 56 3.4185 7.3024 3.2400 9.2465 1.6200 2.8059
H 57 7.1100 3.2400 10.0958 1.6199 8.8105 11.4662
H 58 8.8382 4.5380 12.0430 3.9665 10.3923 13.2973
H 59 8.2622 4.1077 11.3578 2.9999 9.8992 12.6801
H 60 6.1882 10.3923 3.9665 12.0430 4.5379 2.3716
H 61 5.5955 9.8992 3.0000 11.3578 4.1077 1.3800
H 62 9.2746 6.1682 11.7169 3.5124 11.0685 13.2495
H 63 9.4073 5.9980 12.0147 3.5359 11.1851 13.5136
H 64 10.0109 7.1717 13.2200 9.2964 10.5430 13.7421
H 65 10.7967 7.9521 13.9896 10.0230 11.2970 14.4840
H 66 8.2691 3.9665 11.6144 4.5379 9.6437 12.7208
H 67 5.7602 9.6437 4.5380 11.6144 3.9665 3.2380
H 68 10.7075 7.5884 13.0665 4.9632 12.5039 14.6183
H 69 10.6561 7.8125 12.8470 5.0842 12.4552 14.4225
H 70 10.2957 6.9370 13.6150 8.7104 11.0518 14.2879
H 71 9.5411 6.1401 12.8766 7.9507 10.3467 13.5861
H 72 12.8583 9.6801 16.1071 11.4243 13.4482 16.6520
H 73 11.0499 7.1610 13.8895 5.2338 12.7740 15.3283
H 74 8.3772 5.1895 11.6952 7.2703 9.1467 12.3854
H 75 10.0128 7.6041 11.9822 4.8009 11.8024 13.5787
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 8.6603 0.0000
H 57 2.8059 10.3525 0.0000
H 58 3.2380 11.8231 2.3716 0.0000
H 59 3.1269 11.3920 1.3800 1.0739 0.0000
H 60 11.8230 3.2379 13.2973 14.9303 14.4233 0.0000
H 61 11.3920 3.1269 12.6801 14.4234 13.8564 1.0739
H 62 5.9857 12.6798 3.1809 4.4423 3.5168 15.3344
H 63 5.6143 12.7817 2.8367 3.7478 2.8968 15.5357
H 64 6.0735 11.1907 8.4781 7.2319 7.9767 14.3040
H 65 6.8156 11.9038 9.1477 7.7773 8.5746 14.9897
H 66 2.3715 10.9510 3.2380 1.7320 2.4522 14.1440
H 67 10.9510 2.3716 12.7208 14.1440 13.7438 1.7320
H 68 7.2945 14.1177 4.5010 5.3091 4.5467 16.7351
H 69 7.6745 14.0746 4.8694 5.9377 5.1019 16.5901
H 70 5.6054 11.8709 7.6923 6.1568 7.0060 15.0557
H 71 4.8203 11.2174 6.9821 5.5769 6.3693 14.4212
H 72 8.3538 14.0964 10.3247 8.5621 9.5060 17.1921
H 73 6.2999 14.3253 3.9752 3.4212 3.1730 17.2357
H 74 4.0449 10.0141 6.5029 5.4878 6.1176 13.2210
H 75 7.7188 13.4203 4.9806 6.4674 5.5175 15.7991
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 14.5700 0.0000
H 63 14.8106 0.7971 0.0000
H 64 14.3171 11.4660 10.8734 0.0000
H 65 15.0306 12.0821 11.4660 0.7970 0.0000
H 66 13.7438 5.9669 5.3418 5.5409 6.1243 0.0000
H 67 2.4522 15.0341 15.1485 12.8584 13.5153 13.1982
H 68 15.9510 1.4515 1.6888 12.5069 13.0783 6.9661
H 69 15.7717 1.6888 2.2064 13.0783 13.6723 7.5482
H 70 14.9759 10.5228 9.8793 1.4515 1.6888 4.5582
H 71 14.3079 9.8794 9.2598 1.6888 2.2063 3.9183
H 72 17.2232 12.9993 12.3081 2.9108 2.2036 7.1123
H 73 16.5804 2.9109 2.2036 10.5311 11.0073 5.1429
H 74 13.1034 9.5555 9.0028 2.0285 2.7806 3.7566
H 75 14.9427 2.0285 2.7806 13.4112 14.0482 7.9556
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 16.4676 0.0000
H 69 16.4046 0.7971 0.0000
H 70 13.6985 11.4660 12.0821 0.0000
H 71 13.1036 10.8734 11.4660 0.7970 0.0000
H 72 15.7182 13.8175 14.4843 2.7513 3.5450 0.0000
H 73 16.6946 2.7513 3.5451 9.3356 8.8475 11.4660
H 74 11.9167 10.6642 11.1966 1.9203 1.2046 4.5539
H 75 15.7153 1.9203 1.2045 12.5134 11.8523 15.0174
H 73 H 74 H 75
---------------------------------
H 73 0.0000
H 74 8.8821 0.0000
H 75 4.5539 11.4660 0.0000
ATOMIC CHARGES
S 1 0.0819164664
S 2 0.0819164664
O 3 -0.4919626526
O 4 -0.4919626526
O 5 -0.2538781249
O 6 -0.2538781249
O 7 -0.3933202560
O 8 -0.3933202560
O 9 -0.1473201359
O 10 -0.1473201359
O 11 -0.1473201359
O 12 -0.1473201359
N 13 -0.2466402576
N 14 -0.2466402576
N 15 -0.0994143879
N 16 -0.0994143879
C 17 -0.0469083416
C 18 -0.0185255411
C 19 -0.0185255411
C 20 0.0895841782
C 21 0.0895841782
C 22 0.1205413979
C 23 0.1205413979
C 24 -0.0191327222
C 25 -0.0191327222
C 26 -0.0191327222
C 27 -0.0191327222
C 28 0.0649288271
C 29 0.0649288271
C 30 -0.0434443589
C 31 -0.0434443589
C 32 -0.0434443589
C 33 -0.0434443589
C 34 0.3081183488
C 35 0.3081183488
C 36 0.1156049294
C 37 0.1156049294
C 38 0.0659352088
C 39 0.0659352088
H 40 0.0267379457
H 41 0.0267379457
H 42 0.0297905028
H 43 0.0297905028
H 44 0.0297905028
H 45 0.0297905028
H 46 0.0696305298
H 47 0.0696305298
H 48 0.0696305298
H 49 0.0696305298
H 50 0.0654213942
H 51 0.0654213942
H 52 0.0654213942
H 53 0.0654213942
H 54 0.0627104648
H 55 0.0627104648
H 56 0.0627104648
H 57 0.0627104648
H 58 0.2884198143
H 59 0.2884198143
H 60 0.2884198143
H 61 0.2884198143
H 62 0.0548294875
H 63 0.0548294875
H 64 0.0548294875
H 65 0.0548294875
H 66 0.3632950627
H 67 0.3632950627
H 68 0.0573965424
H 69 0.0573965424
H 70 0.0573965424
H 71 0.0573965424
H 72 0.2444677561
H 73 0.2444677561
H 74 0.2094622323
H 75 0.2094622323
BOND ANGLES
9 1 5 O2 So2 O3 90.000
1 5 72 So2 O3 HO 120.000
10 1 5 O2 So2 O3 90.003
1 5 72 So2 O3 HO 120.000
37 1 5 C3 So2 O3 179.974
1 5 72 So2 O3 HO 120.000
5 1 9 O3 So2 O2 90.000
10 1 9 O2 So2 O2 179.974
37 1 9 C3 So2 O2 89.997
5 1 10 O3 So2 O2 90.003
9 1 10 O2 So2 O2 179.974
37 1 10 C3 So2 O2 90.000
5 1 37 O3 So2 C3 179.974
1 37 39 So2 C3 C3 119.999
1 37 64 So2 C3 HC 159.996
1 37 65 So2 C3 HC 80.006
9 1 37 O2 So2 C3 89.997
1 37 39 So2 C3 C3 119.999
1 37 64 So2 C3 HC 159.996
1 37 65 So2 C3 HC 80.006
10 1 37 O2 So2 C3 90.000
1 37 39 So2 C3 C3 119.999
1 37 64 So2 C3 HC 159.996
1 37 65 So2 C3 HC 80.006
11 2 6 O2 So2 O3 90.000
2 6 73 So2 O3 HO 120.002
12 2 6 O2 So2 O3 90.000
2 6 73 So2 O3 HO 120.002
36 2 6 C3 So2 O3 179.974
2 6 73 So2 O3 HO 120.002
6 2 11 O3 So2 O2 90.000
12 2 11 O2 So2 O2 179.974
36 2 11 C3 So2 O2 90.000
6 2 12 O3 So2 O2 90.000
11 2 12 O2 So2 O2 179.974
36 2 12 C3 So2 O2 90.000
6 2 36 O3 So2 C3 179.974
2 36 38 So2 C3 C3 119.999
2 36 62 So2 C3 HC 160.003
2 36 63 So2 C3 HC 80.006
11 2 36 O2 So2 C3 90.000
2 36 38 So2 C3 C3 119.999
2 36 62 So2 C3 HC 160.003
2 36 63 So2 C3 HC 80.006
12 2 36 O2 So2 C3 90.000
2 36 38 So2 C3 C3 119.999
2 36 62 So2 C3 HC 160.003
2 36 63 So2 C3 HC 80.006
23 3 20 Car O3 C3 120.001
3 20 46 O3 C3 HC 160.004
3 20 47 O3 C3 HC 79.995
20 3 23 C3 O3 Car 120.001
3 23 24 O3 Car Car 119.999
3 23 26 O3 Car Car 120.001
22 4 21 Car O3 C3 120.001
4 21 48 O3 C3 HC 80.004
4 21 49 O3 C3 HC 160.002
21 4 22 C3 O3 Car 120.001
4 22 25 O3 Car Car 120.001
4 22 27 O3 Car Car 120.001
74 7 39 HO O3 C3 120.002
7 39 70 O3 C3 HC 160.002
7 39 71 O3 C3 HC 80.000
39 7 74 C3 O3 HO 120.002
75 8 38 HO O3 C3 120.000
8 38 68 O3 C3 HC 159.999
8 38 69 O3 C3 HC 79.990
38 8 75 C3 O3 HO 120.000
58 13 35 HC Npl C2 120.002
59 13 35 HC Npl C2 119.997
35 13 58 C2 Npl HC 120.002
59 13 58 HC Npl HC 120.001
35 13 59 C2 Npl HC 119.997
58 13 59 HC Npl HC 120.001
60 14 34 HC Npl C2 120.001
61 14 34 HC Npl C2 120.002
34 14 60 C2 Npl HC 120.001
61 14 60 HC Npl HC 119.997
34 14 61 C2 Npl HC 120.002
60 14 61 HC Npl HC 119.997
66 15 35 HC N2 C2 119.998
35 15 66 C2 N2 HC 119.998
67 16 34 HC N2 C2 120.001
34 16 67 C2 N2 HC 120.001
19 17 18 C3 C3 C3 120.001
17 18 20 C3 C3 C3 119.998
17 18 42 C3 C3 HC 160.004
17 18 43 C3 C3 HC 80.004
40 17 18 HC C3 C3 159.996
17 18 20 C3 C3 C3 119.998
17 18 42 C3 C3 HC 160.004
17 18 43 C3 C3 HC 80.004
41 17 18 HC C3 C3 79.997
17 18 20 C3 C3 C3 119.998
17 18 42 C3 C3 HC 160.004
17 18 43 C3 C3 HC 80.004
18 17 19 C3 C3 C3 120.001
17 19 21 C3 C3 C3 120.001
17 19 44 C3 C3 HC 79.995
17 19 45 C3 C3 HC 159.993
40 17 19 HC C3 C3 80.004
17 19 21 C3 C3 C3 120.001
17 19 44 C3 C3 HC 79.995
17 19 45 C3 C3 HC 159.993
41 17 19 HC C3 C3 160.002
17 19 21 C3 C3 C3 120.001
17 19 44 C3 C3 HC 79.995
17 19 45 C3 C3 HC 159.993
18 17 40 C3 C3 HC 159.996
19 17 40 C3 C3 HC 80.004
41 17 40 HC C3 HC 79.999
18 17 41 C3 C3 HC 79.997
19 17 41 C3 C3 HC 160.002
40 17 41 HC C3 HC 79.999
42 18 20 HC C3 C3 79.998
18 20 46 C3 C3 HC 79.998
18 20 47 C3 C3 HC 160.007
43 18 20 HC C3 C3 159.998
18 20 46 C3 C3 HC 79.998
18 20 47 C3 C3 HC 160.007
20 18 42 C3 C3 HC 79.998
43 18 42 HC C3 HC 80.000
20 18 43 C3 C3 HC 159.998
42 18 43 HC C3 HC 80.000
44 19 21 HC C3 C3 160.004
19 21 48 C3 C3 HC 159.996
19 21 49 C3 C3 HC 79.997
45 19 21 HC C3 C3 80.006
19 21 48 C3 C3 HC 159.996
19 21 49 C3 C3 HC 79.997
21 19 44 C3 C3 HC 160.004
45 19 44 HC C3 HC 79.998
21 19 45 C3 C3 HC 80.006
44 19 45 HC C3 HC 79.998
47 20 46 HC C3 HC 80.009
46 20 47 HC C3 HC 80.009
49 21 48 HC C3 HC 79.999
48 21 49 HC C3 HC 79.999
27 22 25 Car Car Car 119.999
22 25 31 Car Car Car 120.001
22 25 51 Car Car HC 120.002
25 22 27 Car Car Car 119.999
22 27 33 Car Car Car 120.001
22 27 53 Car Car HC 119.998
26 23 24 Car Car Car 120.001
23 24 30 Car Car Car 119.999
23 24 50 Car Car HC 120.001
24 23 26 Car Car Car 120.001
23 26 32 Car Car Car 120.001
23 26 52 Car Car HC 120.002
50 24 30 HC Car Car 120.001
24 30 55 Car Car HC 120.002
30 24 50 Car Car HC 120.001
51 25 31 HC Car Car 119.997
25 31 54 Car Car HC 119.997
31 25 51 Car Car HC 119.997
52 26 32 HC Car Car 119.998
26 32 57 Car Car HC 120.001
32 26 52 Car Car HC 119.998
53 27 33 HC Car Car 120.002
27 33 56 Car Car HC 120.002
33 27 53 Car Car HC 120.002
32 28 30 Car Car Car 120.001
28 30 55 Car Car HC 119.997
35 28 30 C2 Car Car 119.998
28 30 55 Car Car HC 119.997
30 28 32 Car Car Car 120.001
28 32 57 Car Car HC 120.001
35 28 32 C2 Car Car 120.001
28 32 57 Car Car HC 120.001
30 28 35 Car Car C2 119.998
32 28 35 Car Car C2 120.001
33 29 31 Car Car Car 119.999
29 31 54 Car Car HC 120.002
34 29 31 C2 Car Car 120.001
29 31 54 Car Car HC 120.002
31 29 33 Car Car Car 119.999
29 33 56 Car Car HC 119.998
34 29 33 C2 Car Car 120.001
29 33 56 Car Car HC 119.998
31 29 34 Car Car C2 120.001
33 29 34 Car Car C2 120.001
62 36 38 HC C3 C3 79.999
36 38 68 C3 C3 HC 80.000
36 38 69 C3 C3 HC 160.009
63 36 38 HC C3 C3 159.996
36 38 68 C3 C3 HC 80.000
36 38 69 C3 C3 HC 160.009
38 36 62 C3 C3 HC 79.999
63 36 62 HC C3 HC 79.997
38 36 63 C3 C3 HC 159.996
62 36 63 HC C3 HC 79.997
64 37 39 HC C3 C3 80.006
37 39 70 C3 C3 HC 80.000
37 39 71 C3 C3 HC 160.002
65 37 39 HC C3 C3 159.996
37 39 70 C3 C3 HC 80.000
37 39 71 C3 C3 HC 160.002
39 37 64 C3 C3 HC 80.006
65 37 64 HC C3 HC 79.990
39 37 65 C3 C3 HC 159.996
64 37 65 HC C3 HC 79.990
69 38 68 HC C3 HC 80.009
68 38 69 HC C3 HC 80.009
71 39 70 HC C3 HC 80.002
70 39 71 HC C3 HC 80.002
TORSION ANGLES
9 1 5 72 0.026
10 1 5 72 179.974
37 1 5 72 0.026
5 1 37 39 179.974
5 1 37 64 0.026
5 1 37 65 0.026
9 1 37 39 179.974
9 1 37 64 0.026
9 1 37 65 0.026
10 1 37 39 0.026
10 1 37 64 179.974
10 1 37 65 179.974
11 2 6 73 0.026
12 2 6 73 179.974
36 2 6 73 0.026
6 2 36 38 179.974
6 2 36 62 0.026
6 2 36 63 0.026
11 2 36 38 179.974
11 2 36 62 0.026
11 2 36 63 0.026
12 2 36 38 0.026
12 2 36 62 179.974
12 2 36 63 179.974
23 3 20 18 179.974
23 3 20 46 0.026
23 3 20 47 0.026
20 3 23 24 0.026
20 3 23 26 179.974
22 4 21 19 179.974
22 4 21 48 0.026
22 4 21 49 0.026
21 4 22 25 179.974
21 4 22 27 0.026
74 7 39 37 179.974
74 7 39 70 0.026
74 7 39 71 0.026
75 8 38 36 179.974
75 8 38 68 0.026
75 8 38 69 0.026
58 13 35 15 0.026
58 13 35 28 179.974
59 13 35 15 179.974
59 13 35 28 0.026
60 14 34 16 0.026
60 14 34 29 179.974
61 14 34 16 179.974
61 14 34 29 0.026
66 15 35 13 0.026
66 15 35 28 179.974
67 16 34 14 0.026
67 16 34 29 179.974
19 17 18 20 179.974
19 17 18 42 0.026
19 17 18 43 0.026
40 17 18 20 0.026
40 17 18 42 179.974
40 17 18 43 179.974
41 17 18 20 0.026
41 17 18 42 179.974
41 17 18 43 179.974
18 17 19 21 179.974
18 17 19 44 0.026
18 17 19 45 0.026
40 17 19 21 0.026
40 17 19 44 179.974
40 17 19 45 179.974
41 17 19 21 0.026
41 17 19 44 179.974
41 17 19 45 179.974
17 18 20 3 179.974
17 18 20 46 0.026
17 18 20 47 0.026
42 18 20 3 0.026
42 18 20 46 179.974
42 18 20 47 179.974
43 18 20 3 0.026
43 18 20 46 179.974
43 18 20 47 179.974
17 19 21 4 179.974
17 19 21 48 0.026
17 19 21 49 0.026
44 19 21 4 0.026
44 19 21 48 179.974
44 19 21 49 179.974
45 19 21 4 0.026
45 19 21 48 179.974
45 19 21 49 179.974
4 22 25 31 179.974
4 22 25 51 0.026
27 22 25 31 0.026
27 22 25 51 179.974
4 22 27 33 179.974
4 22 27 53 0.026
25 22 27 33 0.026
25 22 27 53 179.974
3 23 24 30 179.974
3 23 24 50 0.026
26 23 24 30 0.026
26 23 24 50 179.974
3 23 26 32 179.974
3 23 26 52 0.026
24 23 26 32 0.026
24 23 26 52 179.974
23 24 30 28 0.026
23 24 30 55 179.974
50 24 30 28 179.974
50 24 30 55 0.026
22 25 31 29 0.026
22 25 31 54 179.974
51 25 31 29 179.974
51 25 31 54 0.026
23 26 32 28 0.026
23 26 32 57 179.974
52 26 32 28 179.974
52 26 32 57 0.026
22 27 33 29 0.026
22 27 33 56 179.974
53 27 33 29 179.974
53 27 33 56 0.026
32 28 30 24 0.026
32 28 30 55 179.974
35 28 30 24 179.974
35 28 30 55 0.026
30 28 32 26 0.026
30 28 32 57 179.974
35 28 32 26 179.974
35 28 32 57 0.026
30 28 35 13 179.974
30 28 35 15 0.026
32 28 35 13 0.026
32 28 35 15 179.974
33 29 31 25 0.026
33 29 31 54 179.974
34 29 31 25 179.974
34 29 31 54 0.026
31 29 33 27 0.026
31 29 33 56 179.974
34 29 33 27 179.974
34 29 33 56 0.026
31 29 34 14 0.026
31 29 34 16 179.974
33 29 34 14 179.974
33 29 34 16 0.026
2 36 38 8 179.974
2 36 38 68 0.026
2 36 38 69 0.026
62 36 38 8 0.026
62 36 38 68 179.974
62 36 38 69 179.974
63 36 38 8 0.026
63 36 38 68 179.974
63 36 38 69 179.974
1 37 39 7 179.974
1 37 39 70 0.026
1 37 39 71 0.026
64 37 39 7 0.026
64 37 39 70 179.974
64 37 39 71 179.974
65 37 39 7 0.026
65 37 39 70 179.974
65 37 39 71 179.974
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