|
Quinine sulfate dihydrate
6'-methoxycinchonan-9-ol sulfate (2:1) dihydrate (salt) |
|
|
|
ID: BBC/496 CAS:6119-70-6 Supplier:Aronis SMILES:S(=O)(=O)(O)O.N12[C@H]([C@@H](c3c4c(ncc3)ccc(c4)OC)O)C[C@H]([C@H](C1)C=C)CC2.N12[C@H]([C@@H](c3c4c(ncc3)ccc(c4)OC)O)C[C@H]([C@H](C1)C=C)CC2.O.O FORMULA: C40H54N4O10S
MASS: 782.9426
EXACT MASS: 782.3560649
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
S 1 0.0000
O 2 0.6775 0.0000
O 3 0.6739 1.3514 0.0000
O 4 0.6775 0.9582 0.9541 0.0000
O 5 0.6755 0.9541 0.9582 1.3530 0.0000
N 6 7.3914 7.9711 6.8316 7.0504 7.7783 0.0000
C 7 7.4757 8.0127 6.9644 7.0677 7.9219 0.8605
C 8 7.7195 8.1969 7.2746 7.2391 8.2284 1.9267
C 9 7.8816 8.3928 7.3983 7.4396 8.3563 1.4303
C 10 8.1795 8.6314 7.7610 7.6736 8.7094 2.4800
C 11 6.8591 7.4010 6.3447 6.4585 7.3020 0.9202
C 12 5.7263 6.3188 5.1565 5.4128 6.1009 1.6792
C 13 7.0773 7.6806 6.4906 6.7825 7.4243 0.6196
C 14 5.9087 6.5300 5.3035 5.6581 6.2255 1.7292
C 15 8.3708 8.9791 7.7761 8.0843 8.7027 1.2272
C 16 8.0926 8.5063 7.7164 7.5531 8.6517 2.9981
N 17 7.5349 7.9325 7.1793 6.9826 8.1064 3.0568
C 18 8.7853 9.2484 8.3521 8.2903 9.3040 2.6347
C 19 5.6765 6.3206 5.0438 5.4921 5.9353 2.2865
C 20 8.1066 8.7333 7.4912 7.8640 8.3992 1.4431
C 21 8.6189 9.0080 8.2670 8.0607 9.1932 3.5709
C 22 5.0730 5.7219 4.4354 4.9086 5.3217 2.8000
O 23 8.4841 9.0012 7.9922 8.0491 8.9504 1.6752
C 24 9.2785 9.7187 8.8687 8.7619 9.8152 3.2675
C 25 7.0282 7.4525 6.6461 6.4972 7.5828 2.6311
C 26 9.1992 9.6038 8.8282 8.6529 9.7622 3.6888
C 27 7.1281 7.5950 6.6979 6.6368 7.6486 2.0211
O 28 9.8562 10.3067 9.4333 9.3491 10.3833 3.5542
C 29 10.3420 10.7726 9.9393 9.8172 10.8842 4.1753
H 30 6.8489 7.4711 6.2407 6.5976 7.1580 1.1406
H 31 7.9561 8.5029 7.4323 7.5616 8.3882 0.8853
N 32 7.7764 7.7735 7.8355 7.0997 8.4510 7.6167
C 33 8.5491 8.5121 8.6366 7.8748 9.2214 8.3735
C 34 9.5325 9.4611 9.6482 8.8622 10.2012 9.3377
C 35 9.1685 9.1338 9.2502 8.4938 9.8412 8.7287
C 36 10.1431 10.0759 10.2519 9.4719 10.8125 9.7124
C 37 8.1672 8.0917 8.2946 7.4983 8.8348 8.5267
C 38 6.9162 6.7839 7.1077 6.2610 7.5725 8.3689
C 39 7.1576 7.1544 7.2220 6.4811 7.8320 7.3281
C 40 6.3938 6.2975 6.5559 5.7306 7.0569 7.8186
C 41 7.6580 7.7621 7.6111 6.9850 8.3301 6.5005
C 42 10.5296 10.4303 10.6682 9.8636 11.1943 10.3221
N 43 10.3369 10.2003 10.5124 9.6793 10.9941 10.5652
C 44 10.3998 10.3711 10.4698 9.7243 11.0732 9.4916
C 45 5.7872 5.6806 5.9662 5.1275 6.4479 7.6598
C 46 7.0424 7.1554 6.9915 6.3703 7.7138 6.1754
C 47 11.1659 11.0717 11.2972 10.4987 11.8317 10.7400
C 48 5.6305 5.4551 5.8758 4.9920 6.2741 8.1228
O 49 9.4436 9.4484 9.4848 8.7664 10.1187 8.4960
C 50 11.0398 11.0129 11.1055 10.3640 11.7134 9.9331
C 51 9.7354 9.5902 9.9217 9.0805 10.3903 10.2215
C 52 11.4101 11.3510 11.5062 10.7375 12.0808 10.5535
C 53 9.3160 9.2036 9.4726 8.6534 9.9779 9.6055
O 54 11.3239 11.3297 11.3563 10.6465 11.9991 9.7940
C 55 11.9449 11.9507 11.9751 11.2675 12.6202 10.2644
H 56 6.6372 6.6341 6.7064 5.9608 7.3115 7.1148
H 57 8.6554 8.6582 8.7029 7.9783 9.3303 8.0358
O 58 2.8240 2.3023 3.3968 2.4974 3.2564 8.8625
O 59 11.8033 12.0244 11.6163 11.1589 12.4501 7.7617
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0662 0.0000
C 9 0.6196 0.6125 0.0000
C 10 1.6302 0.6161 1.0641 0.0000
C 11 0.6205 1.3694 1.1473 1.9846 0.0000
C 12 2.0008 2.7471 2.5730 3.3591 1.4277 0.0000
C 13 1.4303 2.4825 2.0295 3.0602 1.2667 1.3755
C 14 2.2808 3.1650 2.8915 3.7809 1.7974 0.6176
C 15 1.8797 2.8436 2.2430 3.2743 2.1362 2.6777
C 16 2.1376 1.0714 1.6314 0.6209 2.3778 3.6567
N 17 2.2201 1.2333 1.8458 1.0678 2.2972 3.4188
C 18 1.8596 1.0876 1.2400 0.6424 2.3467 3.7688
C 19 2.8916 3.7845 3.5054 4.4004 2.4171 1.1435
C 20 2.2430 3.2756 2.7012 3.7587 2.3481 2.5368
C 21 2.7150 1.6600 2.1604 1.0962 3.0029 4.2985
C 22 3.3122 4.1155 3.9091 4.7284 2.7775 1.3697
O 23 1.0709 1.0641 0.6161 1.2291 1.6784 3.0700
C 24 2.4995 1.6723 1.8799 1.1126 2.9778 4.3944
C 25 1.8500 1.0735 1.6327 1.2379 1.7950 2.8196
C 26 2.8671 1.8942 2.2609 1.2781 3.2615 4.6331
C 27 1.2291 0.6196 1.0662 1.0709 1.2274 2.4212
O 28 2.8645 2.1792 2.2603 1.6768 3.4004 4.8281
C 29 3.4767 2.7365 2.8672 2.1876 3.9998 5.4259
H 30 1.9340 2.9707 2.5415 3.5593 1.6860 1.3100
H 31 0.5216 1.2982 0.6953 1.7426 1.1038 2.3774
N 32 6.8842 6.0280 6.6333 5.8377 6.7147 7.1854
C 33 7.6166 6.7173 7.3280 6.4766 7.4824 8.0109
C 34 8.5585 7.6208 8.2333 7.3319 8.4601 9.0453
C 35 7.9473 7.0083 7.6208 6.7212 7.8536 8.4590
C 36 8.9146 7.9471 8.5583 7.6209 8.8509 9.5003
C 37 7.8022 6.9520 7.5569 6.7598 7.6208 8.0428
C 38 7.7368 7.0267 7.6013 6.9582 7.4486 7.6167
C 39 6.6333 5.8388 6.4325 5.7093 6.4147 6.7827
C 40 7.2097 6.5398 7.1023 6.5077 6.8991 7.0227
C 41 5.7377 4.8421 5.4518 4.6244 5.6160 6.2223
C 42 9.5270 8.5624 9.1738 8.2375 9.4571 10.0858
N 43 9.7898 8.8542 9.4667 8.5625 9.6837 10.2352
C 44 8.6744 7.6774 8.2842 7.3127 8.6534 9.3888
C 45 7.1023 6.5097 7.0479 6.5362 6.7463 6.7489
C 46 5.4517 4.6252 5.2240 4.4827 5.2718 5.7692
C 47 9.9297 8.9414 9.5496 8.5846 9.8910 10.5766
C 48 7.5993 7.0490 7.5738 7.1002 7.2167 7.1283
O 49 7.6915 6.7170 7.3277 6.3875 7.6432 8.3424
C 50 9.1032 8.0860 8.6866 7.6893 9.1146 9.9041
C 51 9.4666 8.5627 9.1741 8.3068 9.3276 9.8134
C 52 9.7273 8.7151 9.3173 8.3247 9.7275 10.4893
C 53 8.8500 7.9474 8.5586 7.6958 8.7124 9.2105
O 54 8.9513 7.9142 8.5047 7.4832 9.0039 9.8687
C 55 9.4151 8.3673 8.9487 7.9126 9.4944 10.3999
H 56 6.4573 5.7231 6.3023 5.6482 6.1957 6.4677
H 57 7.2595 6.3314 6.9437 6.0615 7.1579 7.7613
O 58 8.6824 8.5811 8.9225 8.8851 8.1216 7.3552
O 59 6.9158 5.8722 6.3333 5.2857 7.2128 8.4540
C 13 C 14 C 15 C 16 N 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.2331 0.0000
C 15 1.3028 2.4786 0.0000
C 16 3.5476 4.1380 3.8686 0.0000
N 17 3.5434 3.9533 4.0637 0.6140 0.0000
C 18 3.2483 4.1241 3.2021 1.0962 1.6569 0.0000
C 19 1.7292 0.6197 2.8615 4.7512 4.5491 4.7404
C 20 1.2272 2.2060 0.6196 4.3308 4.4629 3.7491
C 21 4.1405 4.7745 4.3524 0.6424 1.0877 1.2709
C 22 2.2846 1.0708 3.4643 5.0185 4.7485 5.1242
O 23 2.2941 3.3123 2.1426 1.8500 2.2192 1.0604
C 24 3.8832 4.7612 3.7644 1.2802 1.8942 0.6399
C 25 3.0608 3.3695 3.7294 1.0709 0.6176 1.8803
C 26 4.2901 5.0585 4.3076 1.1125 1.6723 1.1056
C 27 2.4795 2.9199 3.1086 1.2379 1.0698 1.6572
O 28 4.1735 5.1453 3.8634 1.8962 2.5102 1.0917
C 29 4.7946 5.7570 4.4616 2.2785 2.8792 1.6623
H 30 0.5210 0.9411 1.5630 4.0269 3.9831 3.7661
H 31 1.5038 2.5562 1.5479 2.3246 2.5263 1.7854
N 32 7.9432 7.8023 8.7627 5.2401 4.8147 6.3104
C 33 8.7245 8.6284 9.4959 5.8652 5.4889 6.9064
C 34 9.7130 9.6628 10.4326 6.7128 6.3875 7.7145
C 35 9.1083 9.0762 9.8208 6.1025 5.7750 7.1087
C 36 10.1116 10.1167 10.7785 7.0000 6.7171 7.9652
C 37 8.8409 8.6580 9.6796 6.1600 5.7389 7.2261
C 38 8.5911 8.2141 9.5735 6.4067 5.8932 7.5025
C 39 7.6167 7.3966 8.5017 5.1341 4.6579 6.2237
C 40 8.0223 7.6166 9.0304 5.9766 5.4399 7.0721
C 41 6.8661 6.8385 7.6167 4.0214 3.6175 5.0861
C 42 10.7163 10.7029 11.3924 7.6166 7.3319 8.5804
N 43 10.9332 10.8526 11.6647 7.9429 7.6209 8.9373
C 44 9.9195 10.0015 10.5198 6.6938 6.4589 7.6167
C 45 7.8186 7.3280 8.8824 6.0394 5.4737 7.1261
C 46 6.5004 6.3868 7.3280 3.9070 3.4341 4.9973
C 47 11.1552 11.1921 11.7819 7.9651 7.7187 8.8917
C 48 8.2496 7.6915 9.3491 6.6168 6.0426 7.6982
O 49 8.9070 8.9565 9.5514 5.7666 5.4885 6.7353
C 50 10.3811 10.5134 10.9286 7.0755 6.8831 7.9530
C 51 10.5651 10.4299 11.3459 7.6915 7.3322 8.7153
C 52 10.9942 11.1009 11.5585 7.7098 7.5076 8.5932
C 53 9.9513 9.8274 10.7293 7.0814 6.7174 8.1104
O 54 10.2668 10.4707 10.7465 6.8789 6.7372 7.7028
C 55 10.7524 10.9973 11.1850 7.3179 7.2121 8.0957
H 56 7.3680 7.0765 8.3082 5.0981 4.5833 6.1941
H 57 8.4112 8.3784 9.1351 5.4452 5.0986 6.4686
O 58 8.7182 7.7238 10.0058 8.6045 7.9927 9.5272
O 59 8.3458 8.9640 8.3998 4.8355 5.0426 5.2040
C 19 C 20 C 21 C 22 O 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.4786 0.0000
C 21 5.3892 4.8507 0.0000
C 22 0.6161 3.0941 5.6608 0.0000
O 23 3.9092 2.6907 2.2445 4.3628 0.0000
C 24 5.3782 4.3320 1.1092 5.7544 1.6486 0.0000
C 25 3.9565 4.0678 1.6572 4.1379 2.1376 2.2734
C 26 5.6781 4.8525 0.6420 6.0028 2.1659 0.6417
C 27 3.5275 3.4524 1.8803 3.7808 1.6302 2.1834
O 28 5.7545 4.4614 1.6722 6.1694 1.8798 0.6160
C 29 6.3681 5.0650 1.8959 6.7742 2.5011 1.0750
H 30 1.3075 1.2673 4.6307 1.9028 2.8145 4.4020
H 31 3.1410 2.0166 2.8343 3.6190 0.7902 2.4067
N 32 8.2348 9.0585 5.1254 8.1072 7.0326 6.2286
C 33 9.0723 9.8166 5.6791 8.9565 7.6915 6.7622
C 34 10.1180 10.7787 6.4588 10.0144 8.5582 7.5076
C 35 9.5396 10.1692 5.8560 9.4497 7.9470 6.9113
C 36 10.5885 11.1481 6.6980 10.5076 8.8500 7.7140
C 37 9.0704 9.9671 6.0296 8.9132 7.9565 7.1284
C 38 8.5496 9.7782 6.4187 8.3046 8.0796 7.5255
C 39 7.8024 8.7627 5.0957 7.6426 6.8715 6.2049
C 40 7.9432 9.2178 6.0367 7.6915 7.5993 7.1354
C 41 7.3149 7.9432 3.8985 7.2542 5.8291 5.0025
C 42 11.1669 11.7589 7.3126 11.0731 9.4666 8.3247
N 43 11.2936 12.0070 7.6774 11.1669 9.7895 8.7152
C 44 10.4972 10.9163 6.3458 10.4536 8.5388 7.3255
C 45 7.6167 9.0304 6.1638 7.3277 7.5739 7.2439
C 46 6.8385 7.6166 3.8842 6.7452 5.6506 4.9923
C 47 11.6710 12.1695 7.6208 11.5980 9.8115 8.5974
C 48 7.9429 9.4696 6.7595 7.6166 8.1125 7.8332
O 49 9.4460 9.9285 5.4697 9.3958 7.6166 6.4960
C 50 11.0222 11.3459 6.6859 10.9989 8.9072 7.6209
C 51 10.8526 11.6646 7.4705 10.7028 9.5270 8.5340
C 52 11.6010 11.9703 7.3254 11.5618 9.5442 8.2625
C 53 10.2565 11.0486 6.8700 10.1167 8.9146 7.9395
O 54 10.9989 11.1877 6.4472 11.0101 8.6864 7.3319
C 55 11.5348 11.6427 6.8557 11.5623 9.1001 7.6922
H 56 7.4564 8.5373 5.1251 7.2672 6.7733 6.2290
H 57 8.8446 9.4772 5.2277 8.7613 7.2837 6.2998
O 58 7.6794 9.8879 8.9846 7.1430 9.5359 9.8811
O 59 9.5717 8.9531 4.2139 9.7912 6.2634 4.6405
C 25 C 26 C 27 O 28 C 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 2.1834 0.0000
C 27 0.6209 2.2723 0.0000
O 28 2.8753 1.0895 2.7356 0.0000
C 29 3.3202 1.2541 3.2584 0.6213 0.0000
H 30 3.4691 4.8001 2.9134 4.6941 5.3153 0.0000
H 31 2.2475 2.8698 1.6383 2.6699 3.2911 2.0243
N 32 5.0391 5.6525 5.6580 6.7415 6.7538 8.2468
C 33 5.7666 6.1583 6.3875 7.2375 7.1854 9.0449
C 34 6.7132 6.8830 7.3322 7.9383 7.8179 10.0501
C 35 6.1028 6.2900 6.7215 7.3512 7.2468 9.4500
C 36 7.0814 7.0797 7.6958 8.1104 7.9446 10.4666
C 37 5.9594 6.5424 6.5774 7.6294 7.6163 9.1324
C 38 5.9686 7.0009 6.5570 8.0826 8.1747 8.8108
C 39 4.8106 5.6614 5.4203 6.7481 6.8171 7.8920
C 40 5.4727 6.6377 6.0482 7.7082 7.8391 8.2293
C 41 3.8877 4.4311 4.5086 5.5206 5.5518 7.2034
C 42 7.6915 7.6892 8.3068 8.7151 8.5390 11.0665
N 43 7.9432 8.0860 8.5628 9.1306 8.9844 11.2625
C 44 6.8659 6.6859 7.4706 7.6904 7.4886 10.2970
C 45 5.4363 6.7834 5.9834 7.8332 8.0102 7.9906
C 46 3.6133 4.4642 4.2292 5.5460 5.6457 6.8084
C 47 8.1103 7.9571 8.7195 8.9543 8.7373 11.5212
C 48 5.9765 7.3827 6.5077 8.4263 8.6138 8.3938
O 49 5.8652 5.8648 6.4766 6.9072 6.7674 9.2732
C 50 7.3207 6.9792 7.9155 7.9471 7.7004 10.7735
C 51 7.6166 7.9154 8.2375 8.9791 8.8740 10.8760
C 52 7.9354 7.6208 8.5340 8.5874 8.3362 11.3802
C 53 7.0000 7.3247 7.6209 8.3935 8.3035 10.2649
O 54 7.2105 6.6921 7.7891 7.6208 7.3366 10.6782
C 55 7.7061 7.0574 8.2729 7.9435 7.6208 11.1749
H 56 4.6700 5.7174 5.2651 6.7937 6.9093 7.6167
H 57 5.4127 5.6882 6.0323 6.7617 6.6925 8.7512
O 58 7.6477 9.6208 7.9621 10.4953 10.8618 8.6332
O 59 5.6551 4.1016 6.0445 4.6745 4.1994 8.8417
H 31 N 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
H 31 0.0000
N 32 7.2816 0.0000
C 33 7.9919 0.8604 0.0000
C 34 8.9099 1.9303 1.0698 0.0000
C 35 8.2975 1.4333 0.6217 0.6125 0.0000
C 36 9.2432 2.4834 1.6334 0.6161 1.0642 0.0000
C 37 8.2035 0.9242 0.6216 1.3694 1.1473 1.9846
C 38 8.1911 1.6792 2.0008 2.7487 2.5737 3.3608
C 39 7.0571 0.6196 1.4302 2.4858 2.0322 3.0633
C 40 7.6745 1.7292 2.2808 3.1672 2.8931 3.7831
C 41 6.1131 1.2272 1.8796 2.8476 2.2470 3.2782
C 42 9.8582 2.9980 2.1376 1.0678 1.6274 0.6166
N 43 10.1431 3.0608 2.2243 1.2334 1.8459 1.0678
C 44 8.9755 2.6347 1.8596 1.0877 1.2380 0.6445
C 45 7.5851 2.2865 2.8915 3.7866 3.5070 4.4026
C 46 5.8602 1.4432 2.2430 3.2795 2.7051 3.7626
C 47 10.2396 3.5742 2.7184 1.6600 2.1604 1.0962
C 48 8.0908 2.8000 3.3122 4.1172 3.9102 4.7302
O 49 8.0139 1.6752 1.0709 1.0678 0.6182 1.2334
C 50 9.3810 3.2700 2.5016 1.6723 1.8799 1.1126
C 51 9.8403 2.6310 1.8500 1.0698 1.6287 1.2357
C 52 10.0112 3.6917 2.8699 1.8942 2.2609 1.2781
C 53 9.2242 2.0252 1.2334 0.6197 1.0663 1.0709
O 54 9.1999 3.5561 2.8659 2.1792 2.2603 1.6768
C 55 9.6425 4.1772 3.4782 2.7365 2.8672 2.1876
H 56 6.9022 1.1406 1.9340 2.9738 2.5441 3.5623
H 57 7.6167 0.8853 0.5215 1.3023 0.6992 1.7464
O 58 9.2017 6.4452 7.0527 7.8770 7.6606 8.4885
O 59 6.9675 5.2493 5.1480 5.2164 4.8480 5.0365
C 37 C 38 C 39 C 40 C 41 C 42
------------------------------------------------------------------
C 37 0.0000
C 38 1.4285 0.0000
C 39 1.2706 1.3755 0.0000
C 40 1.7995 0.6177 1.2330 0.0000
C 41 2.1401 2.6777 1.3028 2.4786 0.0000
C 42 2.3748 3.6567 3.5476 4.1380 3.8685 0.0000
N 43 2.2973 3.4216 3.5472 3.9565 4.0678 0.6161
C 44 2.3454 3.7688 3.2483 4.1241 3.2021 1.0962
C 45 2.4192 1.1435 1.7292 0.6196 2.8615 4.7512
C 46 2.3523 2.5369 1.2273 2.2060 0.6197 4.3308
C 47 3.0029 4.3007 4.1437 4.7771 4.3562 0.6445
C 48 2.7789 1.3697 2.2845 1.0708 3.4643 5.0185
O 49 1.6788 3.0700 2.2940 3.3123 2.1425 1.8500
C 50 2.9778 4.3957 3.8856 4.7629 3.7679 1.2781
C 51 1.7910 2.8195 3.0607 3.3695 3.7293 1.0709
C 52 3.2615 4.6349 4.2929 5.0607 4.3112 1.1126
C 53 1.2275 2.4236 2.4833 2.9228 3.1128 1.2357
O 54 3.4004 4.8290 4.1754 5.1467 3.8663 1.8941
C 55 3.9998 5.4269 4.7966 5.7584 4.4644 2.2773
H 56 1.6895 1.3100 0.5210 0.9410 1.5630 4.0268
H 57 1.1057 2.3774 1.5038 2.5563 1.5479 2.3245
O 58 6.5382 5.1283 5.8571 4.7728 6.7712 8.7508
O 59 5.7560 6.9272 5.6804 6.9132 4.5393 5.4988
N 43 C 44 C 45 C 46 C 47 C 48
------------------------------------------------------------------
N 43 0.0000
C 44 1.6600 0.0000
C 45 4.5520 4.7404 0.0000
C 46 4.4671 3.7492 2.4786 0.0000
C 47 1.0877 1.2750 5.3917 4.8545 0.0000
C 48 4.7512 5.1242 0.6160 3.0941 5.6630 0.0000
O 49 2.2233 1.0605 3.9092 2.6907 2.2485 4.3628
C 50 1.8942 0.6420 5.3800 4.3354 1.1091 5.7559
C 51 0.6197 1.8802 3.9564 4.0678 1.6580 4.1379
C 52 1.6723 1.1091 5.6802 4.8560 0.6420 6.0046
C 53 1.0698 1.6580 3.5302 3.4566 1.8802 3.7831
O 54 2.5102 1.0917 5.7559 4.4643 1.6722 6.1705
C 55 2.8793 1.6630 6.3696 5.0678 1.8959 6.7754
H 56 3.9867 3.7661 1.3075 1.2674 4.6338 1.9028
H 57 2.5305 1.7854 3.1410 2.0166 2.8379 3.6191
O 58 8.4316 8.8825 4.1712 6.2295 9.3941 3.7612
O 59 6.0791 4.4191 7.3728 5.0506 5.4407 7.9565
O 49 C 50 C 51 C 52 C 53 O 54
------------------------------------------------------------------
O 49 0.0000
C 50 1.6517 0.0000
C 51 2.1376 2.2722 0.0000
C 52 2.1695 0.6416 2.1834 0.0000
C 53 1.6334 2.1834 0.6166 2.2722 0.0000
O 54 1.8818 0.6161 2.8739 1.0895 2.7356 0.0000
C 55 2.5031 1.0750 3.3194 1.2541 3.2584 0.6213
H 56 2.8144 4.4044 3.4690 4.8028 2.9171 4.6961
H 57 0.7902 2.4094 2.2474 2.8730 1.6424 2.6719
O 58 8.0803 9.5160 7.8119 9.7601 7.5169 9.9183
O 59 4.2313 4.3327 6.2318 4.8827 5.8279 3.7932
C 55 H 56 H 57 O 58 O 59
-------------------------------------------------------
C 55 0.0000
H 56 5.3173 0.0000
H 57 3.2931 2.0243 0.0000
O 58 10.5278 5.3696 7.3105 0.0000
O 59 3.8482 6.0657 4.6512 11.2786 0.0000
ATOMIC CHARGES
S 1 0.2665570440
O 2 -0.1133202573
O 3 -0.1133202573
O 4 -0.0199582647
O 5 -0.0199582647
N 6 -0.2755779208
C 7 0.0583646468
C 8 0.0117702727
C 9 0.1837545732
C 10 0.0191372765
C 11 0.0099625466
C 12 0.0758847725
C 13 -0.0116368606
C 14 0.0344062350
C 15 0.0715484713
C 16 0.0812773614
N 17 -0.2438536063
C 18 0.0381590866
C 19 -0.0253820408
C 20 0.0137788351
C 21 0.0221998061
C 22 -0.0048835037
O 23 -0.2172291116
C 24 0.1388224747
C 25 0.0985814929
C 26 0.0384440931
C 27 0.0188773175
O 28 -0.4714257903
C 29 0.2524665776
H 30 0.0322744390
H 31 0.0502785554
N 32 -0.2755779208
C 33 0.0583646468
C 34 0.0117702727
C 35 0.1837545732
C 36 0.0191372765
C 37 0.0099625466
C 38 0.0758847725
C 39 -0.0116368606
C 40 0.0344062350
C 41 0.0715484713
C 42 0.0812773614
N 43 -0.2438536063
C 44 0.0381590866
C 45 -0.0253820408
C 46 0.0137788351
C 47 0.0221998061
C 48 -0.0048835037
O 49 -0.2172291116
C 50 0.1388224747
C 51 0.0985814929
C 52 0.0384440931
C 53 0.0188773175
O 54 -0.4714257903
C 55 0.2524665776
H 56 0.0322744390
H 57 0.0502785554
O 58 0.0000000000
O 59 0.0000000000
BOND ANGLES
21 26 24 Car Car Car 119.560
26 24 18 Car Car Car 119.233
20 13 30 C3 C3 HC 82.303
6 7 31 N3 C3 HC 75.237
12 14 13 C3 C3 C3 89.627
14 13 30 C3 C3 HC 45.139
14 13 20 C3 C3 C3 127.442
19 14 13 C2 C3 C3 135.272
14 13 30 C3 C3 HC 45.139
14 13 20 C3 C3 C3 127.442
7 11 13 C3 C3 C3 92.043
11 13 30 C3 C3 HC 137.079
11 13 20 C3 C3 C3 140.618
10 16 17 Car Car Nar 119.688
16 17 25 Car Nar Car 120.812
24 26 21 Car Car Car 119.560
26 21 16 Car Car Car 120.047
31 7 6 HC C3 N3 75.237
23 9 7 O3 C3 C3 120.135
9 7 31 C3 C3 HC 74.512
9 7 6 C3 C3 N3 149.749
13 11 7 C3 C3 C3 92.043
11 7 31 C3 C3 HC 150.106
11 7 6 C3 C3 N3 74.869
30 13 20 HC C3 C3 82.303
13 20 15 C3 C3 C3 82.721
13 14 12 C3 C3 C3 89.627
14 12 6 C3 C3 N3 84.167
19 14 12 C2 C3 C3 135.102
14 12 6 C3 C3 N3 84.167
17 16 10 Nar Car Car 119.688
16 10 8 Car Car Car 120.027
13 14 19 C3 C3 C2 135.272
12 14 19 C3 C3 C2 135.102
7 9 23 C3 C3 O3 120.135
57 33 32 HC C3 N3 75.248
49 35 33 O3 C3 C3 119.462
35 33 32 C3 C3 N3 150.088
35 33 57 C3 C3 HC 74.839
39 37 33 C3 C3 C3 91.615
37 33 32 C3 C3 N3 75.240
37 33 57 C3 C3 HC 150.488
56 39 46 HC C3 C3 82.301
39 46 41 C3 C3 C3 82.712
45 40 38 C2 C3 C3 135.091
40 38 32 C3 C3 N3 84.164
39 40 38 C3 C3 C3 89.625
40 38 32 C3 C3 N3 84.164
43 42 36 Nar Car Car 120.036
42 36 34 Car Car Car 120.036
38 40 45 C3 C3 C2 135.091
39 40 45 C3 C3 C2 135.284
33 35 49 C3 C3 O3 119.462
47 52 50 Car Car Car 119.560
52 50 44 Car Car Car 119.560
46 39 56 C3 C3 HC 82.301
32 33 57 N3 C3 HC 75.248
38 40 39 C3 C3 C3 89.625
40 39 46 C3 C3 C3 127.436
40 39 56 C3 C3 HC 45.135
45 40 39 C2 C3 C3 135.284
40 39 46 C3 C3 C3 127.436
40 39 56 C3 C3 HC 45.135
33 37 39 C3 C3 C3 91.615
37 39 46 C3 C3 C3 140.673
37 39 56 C3 C3 HC 137.026
36 42 43 Car Car Nar 120.036
42 43 51 Car Nar Car 120.119
50 52 47 Car Car Car 119.560
52 47 42 Car Car Car 119.725
TORSION ANGLES
21 26 24 28 179.974
21 26 24 18 0.026
25 27 8 9 179.974
25 27 8 10 0.026
29 28 24 26 0.026
29 28 24 18 179.974
12 14 13 30 179.974
12 14 13 11 0.026
12 14 13 20 179.974
19 14 13 30 0.026
19 14 13 11 179.974
19 14 13 20 0.026
7 11 13 30 179.974
7 11 13 14 179.974
7 11 13 20 0.026
10 16 17 25 0.026
21 16 17 25 179.974
24 26 21 16 0.026
31 7 6 12 179.974
31 7 6 15 0.026
9 7 6 12 179.974
9 7 6 15 0.026
11 7 6 12 0.026
11 7 6 15 179.974
27 8 9 7 0.026
27 8 9 23 179.974
10 8 9 7 179.974
10 8 9 23 0.026
8 9 7 31 179.974
8 9 7 6 179.974
8 9 7 11 0.026
23 9 7 31 0.026
23 9 7 6 0.026
23 9 7 11 179.974
16 10 8 27 0.026
16 10 8 9 179.974
18 10 8 27 179.974
18 10 8 9 0.026
13 11 7 31 0.026
13 11 7 6 0.026
13 11 7 9 179.974
14 12 6 7 179.974
14 12 6 15 0.026
30 13 20 15 179.974
14 13 20 15 179.974
11 13 20 15 0.026
13 14 12 6 0.026
19 14 12 6 179.974
20 15 6 7 179.974
20 15 6 12 0.026
17 16 10 8 0.026
17 16 10 18 179.974
21 16 10 8 179.974
21 16 10 18 0.026
16 17 25 27 0.026
24 18 10 8 179.974
24 18 10 16 0.026
13 14 19 22 179.974
12 14 19 22 0.026
13 20 15 6 0.026
26 21 16 17 179.974
26 21 16 10 0.026
35 33 32 38 179.974
35 33 32 41 0.026
37 33 32 38 0.026
37 33 32 41 179.974
57 33 32 38 179.974
57 33 32 41 0.026
36 34 35 33 179.974
36 34 35 49 0.026
53 34 35 33 0.026
53 34 35 49 179.974
34 35 33 32 179.974
34 35 33 37 0.026
34 35 33 57 179.974
49 35 33 32 0.026
49 35 33 37 179.974
49 35 33 57 0.026
42 36 34 35 179.974
42 36 34 53 0.026
44 36 34 35 0.026
44 36 34 53 179.974
39 37 33 32 0.026
39 37 33 35 179.974
39 37 33 57 0.026
40 38 32 33 179.974
40 38 32 41 0.026
56 39 46 41 179.974
40 39 46 41 179.974
37 39 46 41 0.026
45 40 38 32 179.974
39 40 38 32 0.026
46 41 32 33 179.974
46 41 32 38 0.026
47 42 36 34 179.974
47 42 36 44 0.026
43 42 36 34 0.026
43 42 36 44 179.974
42 43 51 53 0.026
50 44 36 34 179.974
50 44 36 42 0.026
38 40 45 48 0.026
39 40 45 48 179.974
39 46 41 32 0.026
52 47 42 36 0.026
52 47 42 43 179.974
52 50 44 36 0.026
54 50 44 36 179.974
43 51 53 34 0.026
47 52 50 44 0.026
47 52 50 54 179.974
51 53 34 35 179.974
51 53 34 36 0.026
55 54 50 44 179.974
55 54 50 52 0.026
38 40 39 46 179.974
38 40 39 56 179.974
38 40 39 37 0.026
45 40 39 46 0.026
45 40 39 56 0.026
45 40 39 37 179.974
33 37 39 46 0.026
33 37 39 56 179.974
33 37 39 40 179.974
36 42 43 51 0.026
47 42 43 51 179.974
50 52 47 42 0.026
26 24 18 10 0.026
28 24 18 10 179.974
17 25 27 8 0.026
CHIRAL ATOMS
S 1 is chiral: counterclockwise
N 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 9 is chiral: clockwise
C 13 is chiral: counterclockwise
C 14 is chiral: clockwise
N 32 is chiral: counterclockwise
C 33 is chiral: counterclockwise
C 35 is chiral: clockwise
C 39 is chiral: counterclockwise
C 40 is chiral: clockwise
|