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7-[[2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
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ID: AN-36717 CAS:78439-06-2 Supplier:AN PharmaTech Co Ltd SMILES:S1C2N(C(=O)C2NC(=O)C(=NOC(C)(C)C(=O)O)c2nc(sc2)N)C(=C(C1)C[n+]1ccccc1)C(=O)[O-] 2650 FORMULA: C22H22N6O7S2
MASS: 546.5761
EXACT MASS: 546.0991391
INTERATOMIC DISTANCES
S 1 S 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
S 1 0.0000
S 2 6.8521 0.0000
O 3 3.3989 5.0431 0.0000
O 4 3.6055 8.6751 3.6786 0.0000
O 5 3.6056 7.1821 2.1435 1.7321 0.0000
O 6 3.9388 3.3805 1.7186 5.2954 3.8539 0.0000
O 7 5.2468 2.8220 5.0192 8.0642 6.9829 3.4640
O 8 6.9715 4.8892 7.5496 10.2420 9.3803 6.0827
O 9 5.5481 5.4210 6.7680 9.0012 8.3609 5.5677
N 10 1.7321 6.2929 1.8562 2.6458 2.0000 2.9817
N 11 2.5888 4.2636 2.4254 5.0655 4.0892 1.7320
N 12 3.0000 9.6411 5.2269 2.6458 4.0001 6.4241
N 13 4.3112 3.0608 4.0935 7.0646 6.0068 2.6457
N 14 5.6035 1.6181 3.4409 7.0982 5.5730 1.8366
N 15 7.3153 1.7820 4.7280 8.3828 6.7306 3.4094
C 16 1.0001 6.0506 2.4230 3.4641 3.0000 2.9849
C 17 1.9388 5.0580 1.8562 4.0662 3.1688 2.0000
C 18 2.4033 5.3479 1.0000 3.3901 2.2360 1.9952
C 19 2.0000 7.2756 2.5888 1.7320 1.7321 3.9339
C 20 1.7320 7.9546 3.5189 2.0000 2.6458 4.6989
C 21 1.0000 7.7643 3.8481 3.0000 3.4641 4.7009
C 22 2.6457 8.9223 4.3172 1.7320 3.0000 5.6271
C 23 3.0000 7.6763 2.6975 1.0000 1.0001 4.2961
C 24 3.5467 3.3318 2.3741 5.6046 4.3734 0.9999
C 25 4.3037 2.5876 3.3277 6.5983 5.3672 1.7320
C 26 4.0000 10.5964 6.0478 3.0000 4.5826 7.3385
C 27 2.6458 9.4847 5.4540 3.4641 4.5827 6.4255
C 28 5.2344 1.6181 3.7186 7.2312 5.8492 2.0000
C 29 4.5826 11.3413 6.9468 4.0000 5.5678 8.1521
C 30 3.4641 10.3102 6.4364 4.3589 5.5678 7.3410
C 31 4.3589 11.2086 7.1192 4.5826 6.0000 8.1532
C 32 5.5311 3.6927 5.8203 8.6257 7.6834 4.3588
C 33 6.0837 1.0000 4.7147 8.2258 6.8482 2.9964
C 34 6.4716 3.3869 6.4294 9.4440 8.3951 4.8439
C 35 4.6157 4.2192 5.3305 7.8496 7.0423 4.0663
C 36 5.9715 4.6162 6.6752 9.2614 8.4445 5.2914
C 37 6.5942 1.0000 4.3604 8.0361 6.4649 2.8221
H 38 1.1311 5.7524 2.9426 4.2904 3.8277 3.0307
H 39 1.5733 5.2917 2.7062 4.4914 3.8490 2.6067
H 40 1.5968 8.3837 4.3626 2.9561 3.7220 5.2991
H 41 1.0813 7.9231 4.3186 3.5889 4.0761 5.0059
H 42 2.5507 4.4272 3.0282 5.4197 4.5821 2.2900
H 43 2.8114 8.6911 3.9223 1.1266 2.4267 5.3455
H 44 3.2657 9.4441 4.7178 1.6278 3.1671 6.1159
H 45 4.3433 10.7593 6.0578 2.7431 4.4187 7.4475
H 46 2.0698 8.9217 5.0627 3.5191 4.4187 5.9252
H 47 5.1927 11.9262 7.4579 4.3433 5.9770 8.7111
H 48 3.5191 10.2991 6.6750 4.8708 5.9770 7.4516
H 49 4.8707 11.7213 7.7168 5.1927 6.6200 8.7128
H 50 6.1869 1.4537 5.1389 8.5560 7.2495 3.4280
H 51 4.3783 3.7482 4.7745 7.4546 6.5565 3.4583
H 52 4.0683 4.6248 5.1023 7.3955 6.6891 4.0015
H 53 4.9204 4.7247 5.8994 8.2724 7.5478 4.6776
H 54 6.6923 3.9991 6.9084 9.7982 8.8234 5.3673
H 55 7.0630 3.3365 6.8533 9.9680 8.8643 5.2188
H 56 6.3045 2.7782 5.9765 9.1183 7.9920 4.3460
H 57 7.9043 1.9172 5.3474 8.9991 7.3411 4.0156
H 58 7.2220 2.3266 4.4242 8.0297 6.3460 3.2832
H 59 7.3052 5.5032 8.0773 10.6571 9.8603 6.6486
O 7 O 8 O 9 N 10 N 11 N 12
------------------------------------------------------------------
O 7 0.0000
O 8 2.6458 0.0000
O 9 2.6458 1.7320 0.0000
N 10 5.4229 7.6210 6.4654 0.0000
N 11 2.9999 5.2915 4.3589 2.4230 0.0000
N 12 8.2432 9.8943 8.3686 3.4642 5.4540 0.0000
N 13 0.9999 3.4641 3.0000 4.4230 2.0000 7.2949
N 14 2.9963 5.5471 5.5796 4.8124 3.0883 8.2348
N 15 4.3771 6.6453 7.0228 6.3473 4.8529 9.8097
C 16 4.7677 6.7915 5.5452 1.0000 1.8562 3.6056
C 17 4.0000 6.2450 5.1962 1.4229 1.0001 4.5837
C 18 4.7678 7.1453 6.1761 1.0082 1.8563 4.4724
C 19 6.3939 8.5154 7.2723 1.0001 3.3989 2.6458
C 20 6.7586 8.6596 7.2744 1.7321 3.8481 1.7321
C 21 6.2451 7.9393 6.4704 2.0000 3.5189 2.0000
C 22 7.7557 9.6135 8.1854 2.6458 4.8466 1.0001
C 23 7.1104 9.3524 8.1815 1.7321 4.1204 3.0000
C 24 2.6457 5.1962 4.5826 3.0501 1.0000 6.3146
C 25 1.7320 4.3589 4.0000 4.0187 1.7320 7.1840
C 26 9.2424 10.8779 9.3337 4.3590 6.4364 1.0000
C 27 7.8277 9.2705 7.6800 3.6056 5.2269 1.0000
C 28 1.9999 4.5825 4.5825 4.7521 2.6457 8.0460
C 29 9.8091 11.2608 9.6514 5.1962 7.1192 1.7320
C 30 8.4894 9.7169 8.0631 4.5826 6.0478 1.7320
C 31 9.4627 10.7168 9.0608 5.2915 6.9468 2.0000
C 32 1.0000 1.7321 1.7321 5.9850 3.6055 8.5180
C 33 1.8366 4.0935 4.4634 5.7222 3.5128 8.9596
C 34 1.4142 1.5060 2.3942 6.7985 4.3813 9.4680
C 35 1.4142 2.3942 1.5060 5.2366 2.9670 7.5808
C 36 2.0000 1.0001 1.0000 6.6508 4.3588 8.8973
C 37 3.3805 5.7066 6.0263 5.8033 4.0554 9.2330
H 38 4.1373 6.0079 4.7108 1.8345 1.4996 4.1084
H 39 3.7585 5.7539 4.5520 1.9135 1.0362 4.5141
H 40 6.8404 8.4626 6.9505 2.5069 4.1387 1.4332
H 41 6.1999 7.7119 6.1743 2.5069 3.6604 2.1943
H 42 2.7430 4.8399 3.7980 2.7841 0.6200 5.5232
H 43 7.7158 9.7037 8.3455 2.4060 4.7475 1.5968
H 44 8.3535 10.2325 8.8047 3.1512 5.4233 1.0813
H 45 9.5492 11.2856 9.7772 4.4727 6.6750 1.4158
H 46 7.2155 8.6544 7.0720 3.2070 4.6585 1.4158
H 47 10.4248 11.8784 10.2647 5.7415 7.7168 2.2900
H 48 8.3399 9.4144 7.7321 4.8213 6.0578 2.2901
H 49 9.8924 11.0331 9.3520 5.8809 7.4579 2.6199
H 50 1.4355 3.4912 3.9749 5.9938 3.6765 9.1227
H 51 1.0698 2.8243 2.1242 4.8177 2.4674 7.3741
H 52 1.9038 2.9035 1.6789 4.8186 2.6845 7.0085
H 53 1.9038 2.0631 0.8902 5.6924 3.5055 7.8313
H 54 1.9038 0.8901 2.0631 7.1554 4.7624 9.6697
H 55 1.9038 1.6789 2.9035 7.3261 4.9032 10.0619
H 56 1.0698 2.1242 2.8242 6.4814 4.0596 9.3033
H 57 4.6812 6.7949 7.3120 6.9632 5.4143 10.4244
H 58 4.7526 7.1223 7.3908 6.1299 4.8560 9.5909
H 59 3.2380 0.6200 1.8396 8.0573 5.7744 10.1792
N 13 N 14 N 15 C 16 C 17 C 18
------------------------------------------------------------------
N 13 0.0000
N 14 2.6767 0.0000
N 15 4.3155 1.7820 0.0000
C 16 3.7819 4.7128 6.3860 0.0000
C 17 3.0000 3.7046 5.3866 1.0082 0.0000
C 18 3.7820 3.8317 5.3402 1.4230 1.0083 0.0000
C 19 5.3950 5.7704 7.2476 1.7321 2.4032 1.9388
C 20 5.7783 6.5181 8.0783 2.0000 2.9185 2.7403
C 21 5.3037 6.4448 8.1088 1.7321 2.7403 2.9185
C 22 6.7773 7.4581 8.9720 3.0000 3.9074 3.6402
C 23 6.1127 6.1030 7.4185 2.6458 3.1279 2.3980
C 24 1.7321 2.0886 3.8543 2.7188 1.7320 2.2198
C 25 1.0000 1.7820 3.5201 3.5806 2.6458 3.2182
C 26 8.2921 9.1624 10.6990 4.5826 5.5462 5.3614
C 27 6.9250 8.1769 9.8348 3.4642 4.4724 4.5838
C 28 1.7320 1.0001 2.5877 4.4460 3.4641 3.8521
C 29 8.8905 9.9567 11.5412 5.2915 6.2851 6.2044
C 30 7.6315 9.0581 10.7450 4.3590 5.3614 5.5463
C 31 8.5896 9.9089 11.5625 5.1962 6.2044 6.2851
C 32 1.7320 3.9959 5.3283 5.2166 4.5826 5.4478
C 33 2.0886 1.6181 2.5876 5.3541 4.3965 4.8415
C 34 2.3941 4.0936 5.1393 6.0902 5.3785 6.1752
C 35 1.5059 4.1444 5.6895 4.3973 3.8822 4.8192
C 36 2.6457 4.9956 6.2947 5.8047 5.2915 6.2149
C 37 3.3318 1.0001 1.0000 5.7114 4.7032 4.8153
H 38 3.1877 4.5735 6.3215 0.8500 1.1367 1.9893
H 39 2.7885 4.1135 5.8661 1.0415 0.8500 1.8223
H 40 5.9080 7.0559 8.7084 2.3452 3.3528 3.4688
H 41 5.3002 6.6846 8.3923 2.0296 3.0085 3.3518
H 42 1.7733 3.4315 5.2134 2.0319 1.4158 2.3784
H 43 6.7233 7.1820 8.6297 2.9562 3.7692 3.3515
H 44 7.3706 7.9520 9.4192 3.5889 4.4671 4.1208
H 45 8.5816 9.2823 10.7604 4.8213 5.7455 5.4538
H 46 6.3201 7.6473 9.3294 2.9436 3.9473 4.1490
H 47 9.5027 10.5245 12.0884 5.8809 6.8682 6.7482
H 48 7.5235 9.1151 10.8344 4.4727 5.4538 5.7455
H 49 9.0433 10.4512 12.1214 5.7415 6.7482 6.8682
H 50 1.9696 2.2161 3.1609 5.5326 4.6191 5.1668
H 51 0.8902 3.5507 5.1392 4.0400 3.4258 4.3223
H 52 1.6788 4.3509 5.9868 3.9315 3.5214 4.4975
H 53 2.1242 4.7449 6.2529 4.8084 4.3791 5.3420
H 54 2.8242 4.7006 5.7568 6.3933 5.7474 6.5913
H 55 2.9035 4.2723 5.1176 6.6497 5.9032 6.6618
H 56 2.0631 3.4913 4.5225 5.8375 5.0589 5.7957
H 57 4.7309 2.3266 0.6199 6.9845 5.9818 5.9567
H 58 4.5737 1.9172 0.6200 6.2632 5.2832 5.1231
H 59 4.0130 6.1617 7.2627 7.1950 6.7056 7.6306
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0000 0.0000
C 21 1.7320 1.0000 0.0000
C 22 1.7320 1.0000 1.7320 0.0000
C 23 1.0000 1.7320 2.6457 2.0000 0.0000
C 24 4.0500 4.6464 4.4359 5.6291 4.6167 0.0000
C 25 5.0179 5.5569 5.2489 6.5505 5.6132 1.0001
C 26 3.4641 2.6458 3.0000 1.7321 3.6055 7.2782
C 27 3.0000 2.0000 1.7321 1.7321 3.6056 6.1614
C 28 5.7471 6.3765 6.1518 7.3557 6.2325 1.7321
C 29 4.3589 3.4641 3.6055 2.6458 4.5826 8.0099
C 30 4.0000 3.0000 2.6458 2.6458 4.5826 7.0106
C 31 4.5826 3.6055 3.4641 3.0000 5.0000 7.8897
C 32 6.9143 7.1546 6.5254 8.1348 7.7082 3.4641
C 33 6.7205 7.3150 7.0308 8.3024 7.2279 2.6767
C 34 7.7550 8.0580 7.4701 9.0471 8.5011 4.0576
C 35 6.1218 6.2805 5.5999 7.2456 6.9687 3.0880
C 36 7.5322 7.6614 6.9397 8.6138 8.3829 4.3589
C 37 6.7528 7.5142 7.4435 8.4489 7.0469 3.0609
H 38 2.5623 2.6687 2.1163 3.6499 3.4940 2.4890
H 39 2.7620 3.0032 2.5382 3.9982 3.6339 2.0273
H 40 2.0295 1.0812 0.6200 1.4155 2.8113 5.0545
H 41 2.3451 1.5967 0.6200 2.1828 3.2657 4.6262
H 42 3.7082 4.0160 3.5364 5.0128 4.5137 1.4157
H 43 1.4156 1.0813 2.0296 0.6200 1.4331 5.4518
H 44 2.1828 1.5967 2.3451 0.6200 2.1942 6.1754
H 45 3.5191 2.8292 3.3533 1.8397 3.4849 7.4687
H 46 2.7430 1.7732 1.2347 1.8397 3.4849 5.6094
H 47 4.8707 4.0130 4.2100 3.1408 5.0104 8.5967
H 48 4.3433 3.3533 2.8292 3.1408 5.0104 7.0419
H 49 5.1927 4.2100 4.0130 3.6200 5.6199 8.4147
H 50 6.9934 7.5216 7.1595 8.5180 7.5646 2.9538
H 51 5.7399 5.9828 5.3763 6.9663 6.5449 2.4901
H 52 5.6635 5.7593 5.0405 6.7101 6.5451 3.0021
H 53 6.5404 6.6232 5.8808 7.5657 7.4202 3.6933
H 54 8.0895 8.3278 7.6828 9.3054 8.8750 4.5353
H 55 8.2940 8.6288 8.0625 9.6216 9.0135 4.4985
H 56 7.4572 7.8281 7.3040 8.8250 8.1573 3.6234
H 57 7.8666 8.6935 8.7106 9.5903 8.0366 4.4144
H 58 6.9895 7.8601 7.9645 8.7210 7.0852 3.8749
H 59 8.9258 9.0149 8.2532 9.9508 9.7889 5.7415
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 8.1633 0.0000
C 27 6.9485 1.7320 0.0000
C 28 0.9999 9.0102 7.8691 0.0000
C 29 8.8509 1.0000 2.0000 9.7373 0.0000
C 30 7.7448 2.0000 1.0000 8.6922 1.7320 0.0000
C 31 8.6608 1.7320 1.7320 9.5916 1.0000 1.0000
C 32 2.6457 9.5154 7.9968 2.9999 9.9961 8.5632
C 33 1.7820 9.9346 8.7291 1.0000 10.6320 9.5153
C 34 3.1196 10.4672 8.9729 3.1622 10.9706 9.5553
C 35 2.5036 8.5745 7.0273 3.1622 9.0272 7.5730
C 36 3.6055 9.8824 8.2839 3.9999 10.2774 8.7513
C 37 2.5876 10.1573 9.1755 1.6181 10.9559 10.0525
H 38 3.1862 5.1067 3.7730 4.1350 5.7127 4.5598
H 39 2.7315 5.5085 4.2190 3.6738 6.1428 5.0190
H 40 5.8682 2.4267 1.1267 6.7716 2.9898 2.0783
H 41 5.3619 3.1671 1.6278 6.3050 3.6166 2.3874
H 42 1.8397 6.5196 5.1849 2.8291 7.1332 5.9381
H 43 6.4074 2.1829 2.3452 7.1581 3.1512 3.2657
H 44 7.1129 1.4157 2.0296 7.8941 2.4060 2.8114
H 45 8.3861 0.6200 2.2901 9.1953 1.4158 2.6200
H 46 6.3708 2.2901 0.6201 7.3041 2.6200 1.4158
H 47 9.4488 1.4157 2.6199 10.3264 0.6200 2.2900
H 48 7.7163 2.6200 1.4158 8.6852 2.2901 0.6200
H 49 9.1590 2.2900 2.2900 10.1032 1.4158 1.4157
H 50 1.9763 10.1096 8.8266 1.4537 10.7643 9.5695
H 51 1.8848 8.3734 6.8912 2.5815 8.8859 7.5057
H 52 2.6112 7.9984 6.4309 3.4094 8.4302 6.9606
H 53 3.1229 8.8149 7.2144 3.7555 9.2083 7.6900
H 54 3.6354 10.6650 9.1202 3.7556 11.1200 9.6483
H 55 3.5256 11.0617 9.5807 3.4094 11.5770 10.1713
H 56 2.6488 10.3031 8.8668 2.5815 10.8546 9.5021
H 57 4.0024 11.3166 10.4387 3.0317 12.1556 11.3428
H 58 3.6991 10.4528 9.6767 2.8491 11.3221 10.6097
H 59 4.9340 11.1520 9.5113 5.1927 11.4876 9.9026
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 9.5559 0.0000
C 33 10.4385 2.7494 0.0000
C 34 10.5463 1.0000 2.5946 0.0000
C 35 8.5676 1.0000 3.2228 2.0000 0.0000
C 36 9.7512 1.0000 3.7075 1.4142 1.4142 0.0000
C 37 10.9075 4.3397 1.6181 4.2032 4.6902 5.3139
H 38 5.4765 4.4864 4.9621 5.3995 3.6195 5.0137
H 39 5.9293 4.1763 4.5106 5.0590 3.3600 4.7703
H 40 2.8555 7.0894 7.6502 8.0446 6.1484 7.4651
H 41 3.3038 6.3861 7.1368 7.3559 5.4272 6.7175
H 42 6.8746 3.2069 3.5833 4.0596 2.4674 3.8787
H 43 3.5889 8.1659 8.1267 9.0463 7.3163 8.7080
H 44 2.9562 8.7472 8.8520 9.6544 7.8626 9.2329
H 45 2.2901 9.8744 10.1414 10.8096 8.9532 10.2869
H 46 2.2901 7.3770 8.1486 8.3538 6.4072 7.6666
H 47 1.4158 10.6159 11.2287 11.5900 9.6472 10.8958
H 48 1.4158 8.3436 9.4678 9.3418 7.3459 8.4662
H 49 0.6200 9.9375 10.9307 10.9334 8.9425 10.0820
H 50 10.5146 2.2437 0.6200 1.9872 2.8494 3.1635
H 51 8.4895 1.1766 2.7487 2.0939 0.6200 1.9038
H 52 7.9565 1.6200 3.6254 2.6200 0.6200 1.9038
H 53 8.6896 1.1765 3.7398 2.0938 0.6200 1.0697
H 54 10.6455 1.1766 3.2144 0.6201 2.0939 1.0698
H 55 11.1613 1.6201 2.6877 0.6201 2.6201 1.9038
H 56 10.4829 1.1766 1.9751 0.6200 2.0939 1.9038
H 57 12.1678 5.5925 2.8491 5.2975 6.0405 6.5297
H 58 11.3948 5.7291 3.0317 5.6189 6.0061 6.7125
H 59 10.9001 2.2901 4.7134 2.1242 2.8243 1.4158
C 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
H 38 5.5499 0.0000
H 39 5.0878 0.4634 0.0000
H 40 8.0552 2.7244 3.1532 0.0000
H 41 7.6755 2.1757 2.6328 0.7971 0.0000
H 42 4.3522 1.4209 1.0165 4.1453 3.5715 0.0000
H 43 8.1608 3.6968 3.9914 1.8728 2.5703 4.9875
H 44 8.9355 4.2610 4.5997 1.9785 2.7657 5.6117
H 45 10.2689 5.4168 5.7936 2.8283 3.6051 6.8100
H 46 8.6431 3.1868 3.6393 0.7184 1.0201 4.5899
H 47 11.5225 6.3216 6.7482 3.5973 4.2353 7.7425
H 48 10.1006 4.5583 5.0217 2.3361 2.4458 5.8855
H 49 11.4478 5.9733 6.4314 3.4160 3.7987 7.3538
H 50 2.2160 5.0560 4.6216 7.7746 7.2129 3.6421
H 51 4.1439 3.3165 2.9998 5.9512 5.2694 2.0350
H 52 4.9965 3.1222 2.9120 5.5753 4.8412 2.1192
H 53 5.2530 3.9965 3.7881 6.3999 5.6492 2.9672
H 54 4.8232 5.6591 5.3529 8.2384 7.5211 4.3813
H 55 4.2366 5.9796 5.6260 8.6420 7.9610 4.6181
H 56 3.5834 5.2013 4.8273 7.8949 7.2402 3.8123
H 57 1.4157 6.8945 6.4362 9.3127 8.9833 5.7466
H 58 1.4157 6.2814 5.8371 8.5511 8.2882 5.2755
H 59 6.3261 6.3894 6.1666 8.7538 7.9868 5.2915
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7970 0.0000
H 45 2.1355 1.3415 0.0000
H 46 2.3980 2.2861 2.8059 0.0000
H 47 3.5955 2.8161 1.6199 3.2400 0.0000
H 48 3.7575 3.3701 3.2400 1.6200 2.8059 0.0000
H 49 4.2080 3.5651 2.8059 2.8059 1.6200 1.6199
H 50 8.3835 9.0855 10.3501 8.2318 11.3694 9.4817
H 51 6.9900 7.5770 8.7183 6.2734 9.5047 7.3273
H 52 6.8101 7.3291 8.3912 5.8112 9.0500 6.7277
H 53 7.6789 8.1854 9.2240 6.5969 9.8269 7.4166
H 54 9.3420 9.9190 11.0349 8.5002 11.7399 9.3974
H 55 9.6040 10.2255 11.3950 8.9621 12.1960 9.9609
H 56 8.7846 9.4232 10.6158 8.2517 11.4717 9.3272
H 57 9.2495 10.0389 11.3800 9.9279 12.7046 11.4222
H 58 8.3461 9.1409 10.4815 9.1951 11.8543 10.7338
H 59 10.0726 10.5708 11.5821 8.9007 12.1018 9.5672
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 10.9842 0.0000
H 51 8.8983 2.4576 0.0000
H 52 8.3263 3.3221 0.8768 0.0000
H 53 9.0293 3.3116 1.2400 0.8769 0.0000
H 54 11.0044 2.6071 2.3532 2.6924 1.9999 0.0000
H 55 11.5512 2.0690 2.6924 3.2400 2.6923 0.8769
H 56 10.8972 1.3674 2.0000 2.6923 2.3531 1.2400
H 57 12.7236 3.3664 5.5180 6.3815 6.5800 5.9053
H 58 11.9667 3.6317 5.4306 6.2523 6.5896 6.2388
H 59 11.1869 4.1105 3.3150 3.2672 2.3941 1.5059
H 55 H 56 H 57 H 58 H 59
-------------------------------------------------------
H 55 0.0000
H 56 0.8768 0.0000
H 57 5.2035 4.6930 0.0000
H 58 5.6393 4.9991 1.0738 0.0000
H 59 2.2501 2.7432 7.4053 7.7419 0.0000
ATOMIC CHARGES
S 1 -0.1309279563
S 2 -0.0604090010
O 3 -0.2730785154
O 4 -0.5433218428
O 5 -0.5433218428
O 6 -0.2683188608
O 7 -0.3756100655
O 8 -0.4777955960
O 9 -0.2464010162
N 10 -0.2531616674
N 11 -0.2963016562
N 12 -0.1997754005
N 13 -0.0765644006
N 14 -0.2233360433
N 15 -0.3375060592
C 16 0.1040865569
C 17 0.1285893269
C 18 0.2438371635
C 19 0.0658101568
C 20 0.0277217754
C 21 0.0246143234
C 22 0.1746885785
C 23 0.0861389287
C 24 0.2684070840
C 25 0.1897943925
C 26 0.1715213876
C 27 0.1715213876
C 28 0.1066712897
C 29 0.0021236337
C 30 0.0021236337
C 31 -0.0505940026
C 32 0.2280990737
C 33 0.0066618956
C 34 -0.0119213424
C 35 -0.0119213424
C 36 0.3511776567
C 37 0.1561612921
H 38 0.0643511835
H 39 0.0622478638
H 40 0.0425072530
H 41 0.0425072530
H 42 0.1499102681
H 43 0.1082563759
H 44 0.1082563759
H 45 0.1376071047
H 46 0.1376071047
H 47 0.0676595014
H 48 0.0676595014
H 49 0.0621309639
H 50 0.0716335558
H 51 0.0274337017
H 52 0.0274337017
H 53 0.0274337017
H 54 0.0274337017
H 55 0.0274337017
H 56 0.0274337017
H 57 0.1441977886
H 58 0.1441977886
H 59 0.2951849814
BOND ANGLES
16 1 21 C3 S3 C3 120.001
33 2 37 Car S2 Car 108.001
13 7 32 N2 O2 C3 120.000
36 8 59 C2 O3 HO 119.999
16 10 18 C3 Nam C2 90.239
16 10 19 C3 Nam C2 119.998
18 10 19 C2 Nam C2 149.763
17 11 24 C3 Nam C2 119.996
17 11 42 C3 Nam HC 119.999
24 11 42 C2 Nam HC 120.006
22 12 26 C3 Nar Car 120.001
22 12 27 C3 Nar Car 119.998
26 12 27 Car Nar Car 120.001
7 13 25 O2 N2 C2 120.000
28 14 37 Car Nar Car 107.999
37 15 57 Car Npl HC 120.005
37 15 58 Car Npl HC 120.000
57 15 58 HC Npl HC 119.996
1 16 10 S3 C3 Nam 119.998
1 16 17 S3 C3 C3 149.769
1 16 38 S3 C3 HC 74.884
10 16 17 Nam C3 C3 90.233
10 16 38 Nam C3 HC 165.119
17 16 38 C3 C3 HC 74.886
11 17 16 Nam C3 C3 135.116
11 17 18 Nam C3 C2 135.117
11 17 39 Nam C3 HC 67.559
16 17 18 C3 C3 C2 89.767
16 17 39 C3 C3 HC 67.557
18 17 39 C2 C3 HC 157.324
3 18 10 O2 C2 Nam 135.125
3 18 17 O2 C2 C3 135.113
10 18 17 Nam C2 C3 89.761
10 19 20 Nam C2 C2 120.001
10 19 23 Nam C2 Cac 119.998
20 19 23 C2 C2 Cac 120.001
19 20 21 C2 C2 C3 120.001
19 20 22 C2 C2 C3 119.999
21 20 22 C3 C2 C3 120.001
1 21 20 S3 C3 C2 120.001
1 21 40 S3 C3 HC 160.002
1 21 41 S3 C3 HC 80.004
20 21 40 C2 C3 HC 79.997
20 21 41 C2 C3 HC 159.996
40 21 41 HC C3 HC 79.999
12 22 20 Nar C3 C2 120.001
12 22 43 Nar C3 HC 159.993
12 22 44 Nar C3 HC 80.003
20 22 43 C2 C3 HC 80.006
20 22 44 C2 C3 HC 159.996
43 22 44 HC C3 HC 79.990
4 23 5 O.co2 Cac O.co2 120.001
4 23 19 O.co2 Cac C2 120.001
5 23 19 O.co2 Cac C2 119.998
6 24 11 O2 C2 Nam 120.006
6 24 25 O2 C2 C2 119.999
11 24 25 Nam C2 C2 119.996
13 25 24 N2 C2 C2 120.000
13 25 28 N2 C2 Car 119.999
24 25 28 C2 C2 Car 120.001
12 26 29 Nar Car Car 119.999
12 26 45 Nar Car HC 120.001
29 26 45 Car Car HC 120.001
12 27 30 Nar Car Car 120.001
12 27 46 Nar Car HC 119.997
30 27 46 Car Car HC 120.002
14 28 25 Nar Car C2 125.999
14 28 33 Nar Car Car 107.998
25 28 33 C2 Car Car 126.004
26 29 31 Car Car Car 120.001
26 29 47 Car Car HC 119.998
31 29 47 Car Car HC 120.002
27 30 31 Car Car Car 119.999
27 30 48 Car Car HC 120.001
31 30 48 Car Car HC 120.001
29 31 30 Car Car Car 120.001
29 31 49 Car Car HC 120.002
30 31 49 Car Car HC 119.998
7 32 34 O2 C3 C3 90.000
7 32 35 O2 C3 C3 90.000
7 32 36 O2 C3 C2 179.974
34 32 35 C3 C3 C3 179.974
34 32 36 C3 C3 C2 90.000
35 32 36 C3 C3 C2 90.000
2 33 28 S2 Car Car 108.004
2 33 50 S2 Car HC 125.997
28 33 50 Car Car HC 126.000
32 34 54 C3 C3 HC 90.001
32 34 55 C3 C3 HC 179.974
32 34 56 C3 C3 HC 90.002
54 34 55 HC C3 HC 90.000
54 34 56 HC C3 HC 179.974
55 34 56 HC C3 HC 89.998
32 35 51 C3 C3 HC 89.998
32 35 52 C3 C3 HC 179.974
32 35 53 C3 C3 HC 89.990
51 35 52 HC C3 HC 90.000
51 35 53 HC C3 HC 179.974
52 35 53 HC C3 HC 90.011
8 36 9 O3 C2 O2 119.996
8 36 32 O3 C2 C3 120.000
9 36 32 O2 C2 C3 120.004
2 37 14 S2 Car Nar 107.998
2 37 15 S2 Car Npl 126.001
14 37 15 Nar Car Npl 126.001
TORSION ANGLES
21 1 16 10 0.026
21 1 16 17 179.974
21 1 16 38 179.974
16 1 21 20 0.026
16 1 21 40 179.974
16 1 21 41 179.974
37 2 33 28 0.026
37 2 33 50 179.974
33 2 37 14 0.026
33 2 37 15 179.974
32 7 13 25 179.974
13 7 32 34 179.974
13 7 32 35 0.026
13 7 32 36 0.026
59 8 36 9 0.026
59 8 36 32 179.974
18 10 16 1 179.974
18 10 16 17 0.026
18 10 16 38 0.026
19 10 16 1 0.026
19 10 16 17 179.974
19 10 16 38 179.974
16 10 18 3 179.974
16 10 18 17 0.026
19 10 18 3 0.026
19 10 18 17 179.974
16 10 19 20 0.026
16 10 19 23 179.974
18 10 19 20 179.974
18 10 19 23 0.026
24 11 17 16 179.974
24 11 17 18 0.026
24 11 17 39 179.974
42 11 17 16 0.026
42 11 17 18 179.974
42 11 17 39 0.026
17 11 24 6 0.026
17 11 24 25 179.974
42 11 24 6 179.974
42 11 24 25 0.026
26 12 22 20 179.974
26 12 22 43 0.026
26 12 22 44 0.026
27 12 22 20 0.026
27 12 22 43 179.974
27 12 22 44 179.974
22 12 26 29 179.974
22 12 26 45 0.026
27 12 26 29 0.026
27 12 26 45 179.974
22 12 27 30 179.974
22 12 27 46 0.026
26 12 27 30 0.026
26 12 27 46 179.974
7 13 25 24 179.974
7 13 25 28 0.026
37 14 28 25 179.974
37 14 28 33 0.026
28 14 37 2 0.026
28 14 37 15 179.974
57 15 37 2 0.026
57 15 37 14 179.974
58 15 37 2 179.974
58 15 37 14 0.026
1 16 17 11 0.026
1 16 17 18 179.974
1 16 17 39 0.026
10 16 17 11 179.974
10 16 17 18 0.026
10 16 17 39 179.974
38 16 17 11 0.026
38 16 17 18 179.974
38 16 17 39 0.026
11 17 18 3 0.026
11 17 18 10 179.974
16 17 18 3 179.974
16 17 18 10 0.026
39 17 18 3 179.974
39 17 18 10 0.026
10 19 20 21 0.026
10 19 20 22 179.974
23 19 20 21 179.974
23 19 20 22 0.026
10 19 23 4 179.974
10 19 23 5 0.026
20 19 23 4 0.026
20 19 23 5 179.974
19 20 21 1 0.026
19 20 21 40 179.974
19 20 21 41 179.974
22 20 21 1 179.974
22 20 21 40 0.026
22 20 21 41 0.026
19 20 22 12 179.974
19 20 22 43 0.026
19 20 22 44 0.026
21 20 22 12 0.026
21 20 22 43 179.974
21 20 22 44 179.974
6 24 25 13 179.974
6 24 25 28 0.026
11 24 25 13 0.026
11 24 25 28 179.974
13 25 28 14 179.974
13 25 28 33 0.026
24 25 28 14 0.026
24 25 28 33 179.974
12 26 29 31 0.026
12 26 29 47 179.974
45 26 29 31 179.974
45 26 29 47 0.026
12 27 30 31 0.026
12 27 30 48 179.974
46 27 30 31 179.974
46 27 30 48 0.026
14 28 33 2 0.026
14 28 33 50 179.974
25 28 33 2 179.974
25 28 33 50 0.026
26 29 31 30 0.026
26 29 31 49 179.974
47 29 31 30 179.974
47 29 31 49 0.026
27 30 31 29 0.026
27 30 31 49 179.974
48 30 31 29 179.974
48 30 31 49 0.026
7 32 34 54 179.974
7 32 34 55 0.026
7 32 34 56 0.026
35 32 34 54 179.974
35 32 34 55 0.026
35 32 34 56 0.026
36 32 34 54 0.026
36 32 34 55 179.974
36 32 34 56 179.974
7 32 35 51 0.026
7 32 35 52 0.026
7 32 35 53 179.974
34 32 35 51 0.026
34 32 35 52 0.026
34 32 35 53 179.974
36 32 35 51 179.974
36 32 35 52 179.974
36 32 35 53 0.026
7 32 36 8 179.974
7 32 36 9 0.026
34 32 36 8 0.026
34 32 36 9 179.974
35 32 36 8 179.974
35 32 36 9 0.026
CHIRAL ATOMS
35 32 36 9 0.026
35 32 36 9 0.026
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