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Cefoselis sulfate |
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ID: API-27691 CAS:122841-12-7 Supplier:APIchem SMILES:S1[C@H]2N(C(=O)C2NC(=O)/C(=N/OC)c2nc(sc2)N)C(=C(C1)Cn1n(CCO)c(=N)cc1)C(=O)O.S(=O)(=O)(O)O ChemMol.com FORMULA: C19H24N8O10S3
MASS: 620.6365
EXACT MASS: 620.0777520
INTERATOMIC DISTANCES
S 1 S 2 S 3 O 4 O 5 O 6
------------------------------------------------------------------
S 1 0.0000
S 2 6.8520 0.0000
S 3 6.9363 8.2276 0.0000
O 4 3.3987 5.0431 9.0455 0.0000
O 5 3.6055 8.6751 10.5411 3.6786 0.0000
O 6 3.6054 7.1821 10.2898 2.1435 1.7321 0.0000
O 7 3.9388 3.3805 8.1108 1.7186 5.2955 3.8539
O 8 2.3040 8.3625 5.7625 5.6765 5.3402 5.7837
O 9 5.2468 2.8220 5.4573 5.0193 8.0643 6.9829
O 10 6.7053 7.2939 1.0000 8.4846 10.2939 9.8857
O 11 7.2982 9.1753 1.0000 9.6775 10.8751 10.7718
O 12 5.9896 7.9466 1.0000 8.2664 9.5891 9.4046
O 13 7.8961 8.6161 1.0000 9.8646 11.5013 11.1943
N 14 1.7320 6.2929 8.2948 1.8561 2.6457 1.9999
N 15 2.5887 4.2636 6.6433 2.4254 5.0655 4.0892
N 16 3.0000 9.6410 9.2345 5.2268 2.6456 3.9999
N 17 2.7495 9.5891 8.4074 5.5515 3.5128 4.6585
N 18 4.1337 10.9223 8.3196 7.2426 5.2267 6.4403
N 19 4.3112 3.0608 5.7066 4.0935 7.0646 6.0068
N 20 5.6035 1.6180 8.3521 3.4410 7.0983 5.5731
N 21 7.3152 1.7820 9.8343 4.7280 8.3828 6.7306
C 22 1.0000 6.0506 7.2982 2.4229 3.4640 2.9999
C 23 1.9388 5.0579 7.2745 1.8561 4.0663 3.1688
C 24 2.4032 5.3477 8.2817 0.9999 3.3901 2.2360
C 25 2.0000 7.2755 8.8989 2.5886 1.7320 1.7320
C 26 1.7321 7.9546 8.6046 3.5189 1.9999 2.6457
C 27 1.0001 7.7643 7.6485 3.8481 2.9999 3.4640
C 28 2.6458 8.9223 9.3502 4.3172 1.7320 3.0000
C 29 2.9999 7.6762 9.8857 2.6974 1.0001 1.0000
C 30 3.5467 3.3317 7.1111 2.3741 5.6047 4.3735
C 31 3.9959 10.6210 10.0255 6.0993 3.0883 4.6586
C 32 1.9663 8.7999 7.4623 5.1238 3.8233 4.6266
C 33 3.6928 10.5448 8.7695 6.5471 4.2636 5.5614
C 34 4.3397 11.1391 9.7640 6.8416 4.0554 5.5614
C 35 4.3036 2.5876 6.6920 3.3277 6.5983 5.3672
C 36 2.4498 9.0247 6.7236 5.8128 4.8207 5.5450
C 37 5.2344 1.6180 7.3632 3.7186 7.2312 5.8492
C 38 6.0836 1.0001 7.2760 4.7147 8.2258 6.8482
C 39 6.5941 0.9999 8.8366 4.3604 8.0361 6.4649
C 40 5.5312 3.6927 4.5349 5.8203 8.6258 7.6835
H 41 1.1310 5.7524 6.4622 2.9425 4.2904 3.8276
H 42 1.6370 5.2158 6.6944 2.4762 4.3641 3.6580
H 43 1.5967 8.3836 7.9594 4.3625 2.9560 3.7220
H 44 1.0813 7.9230 7.1708 4.3185 3.5889 4.0761
H 45 2.5507 4.4272 6.0269 3.0282 5.4197 4.5821
H 46 2.8113 8.6911 9.6724 3.9223 1.1266 2.4267
H 47 3.2657 9.4440 9.9361 4.7178 1.6278 3.1671
H 48 4.4238 10.8982 10.6166 6.2278 2.9448 4.6134
H 49 1.4401 8.2193 7.0007 4.7457 3.9303 4.4992
H 50 1.6706 8.5083 7.7933 4.5995 3.2297 4.0100
H 51 4.9522 11.7586 10.1868 7.4427 4.5404 6.1020
H 52 4.2100 8.9775 11.1460 3.9386 0.6200 1.8397
H 53 2.8892 9.5853 7.2412 6.1704 4.7921 5.6977
H 54 3.0018 9.4034 6.4877 6.3891 5.4185 6.1649
H 55 4.7531 11.5397 8.7010 7.8376 5.6753 6.9645
H 56 6.1868 1.4537 6.7769 5.1388 8.5559 7.2495
H 57 2.8734 8.6047 5.3230 6.2064 5.9571 6.3927
H 58 4.9598 3.9979 4.3092 5.5004 8.1388 7.2764
H 59 5.7879 4.2613 3.9818 6.3454 9.0121 8.1493
H 60 6.1120 3.4725 4.8300 6.1860 9.1288 8.1175
H 61 7.9043 1.9172 10.1241 5.3475 8.9992 7.3412
H 62 7.2218 2.3265 10.1915 4.4242 8.0297 6.3460
H 63 6.9604 9.3283 1.4158 9.4993 10.5048 10.4869
H 64 7.1962 7.2373 1.4157 8.7986 10.7652 10.2855
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 5.9434 0.0000
O 9 3.4641 6.1439 0.0000
O 10 7.4182 5.8594 4.5644 0.0000
O 11 8.8623 5.8378 6.3821 2.0000 0.0000
O 12 7.4570 4.7626 5.1277 1.4142 1.4142 0.0000
O 13 8.8296 6.7624 5.9390 1.4142 1.4142 2.0000
N 14 2.9818 4.0259 5.4230 7.9153 8.7724 7.4050
N 15 1.7321 4.3114 3.0000 6.0602 7.3171 5.9030
N 16 6.4241 3.5129 8.2432 9.2262 9.3502 8.2367
N 17 6.5293 2.6457 7.9272 8.4681 8.4652 7.4074
N 18 8.0603 2.9190 8.9517 8.5883 8.1653 7.3456
N 19 2.6458 5.4185 1.0000 4.9123 6.5574 5.2099
N 20 1.8366 7.3825 2.9963 7.5112 9.2248 7.8860
N 21 3.4093 9.1580 4.3772 8.9348 10.7516 9.4618
C 22 2.9850 3.2536 4.7678 6.9363 7.7727 6.4053
C 23 2.0000 4.0252 4.0000 6.7841 7.8620 6.4573
C 24 1.9952 4.6766 4.7678 7.7900 8.8593 7.4578
C 25 3.9339 4.0685 6.3939 8.6046 9.2920 7.9681
C 26 4.6990 3.3577 6.7587 8.4195 8.8989 7.6380
C 27 4.7010 2.3775 6.2453 7.5066 7.9153 6.6732
C 28 5.6272 3.8234 7.7559 9.2345 9.5697 8.3663
C 29 4.2961 5.0173 7.1104 9.5695 10.2898 8.9608
C 30 1.0000 5.3056 2.6457 6.4210 7.8680 6.4654
C 31 7.3737 4.2636 9.2413 10.0764 10.0741 9.0255
C 32 5.8848 1.7321 7.0026 7.4894 7.5683 6.4632
C 33 7.5218 3.0883 8.7826 8.9348 8.7165 7.7763
C 34 7.9895 4.0554 9.5434 9.9127 9.7165 8.7695
C 35 1.7321 5.7909 1.7320 5.9102 7.5256 6.1603
C 36 6.3501 1.0000 6.9678 6.8520 6.7426 5.7254
C 37 2.0000 6.7894 2.0000 6.5142 8.2462 6.9213
C 38 2.9964 7.4587 1.8365 6.3596 8.2119 6.9639
C 39 2.8220 8.3206 3.3805 7.9417 9.7519 8.4623
C 40 4.3589 6.0475 1.0000 3.6102 5.4860 4.2996
H 41 3.0308 2.9175 4.1375 6.0871 6.9619 5.5826
H 42 2.4283 3.5171 3.8067 6.2376 7.2611 5.8606
H 43 5.2991 2.4192 6.8404 7.8835 8.1580 6.9704
H 44 5.0059 1.7626 6.1999 7.0865 7.3907 6.1846
H 45 2.2901 3.9704 2.7431 5.4585 6.6972 5.2830
H 46 5.3456 4.2869 7.7159 9.4994 9.9434 8.7005
H 47 6.1160 4.3437 8.3536 9.8382 10.1322 8.9483
H 48 7.5981 4.8590 9.6463 10.6468 10.6804 9.6168
H 49 5.3787 1.4156 6.3842 6.9751 7.1671 6.0062
H 50 5.4765 2.1829 6.8800 7.7490 7.9640 6.8001
H 51 8.6074 4.5405 10.1422 10.3778 10.0916 9.1983
H 52 5.6138 5.9571 8.5239 10.8841 11.4894 10.1978
H 53 6.8249 1.5968 7.5752 7.4123 7.2060 6.2475
H 54 6.8482 1.0813 7.2241 6.7029 6.4227 5.4997
H 55 8.6775 3.4691 9.5460 9.0213 8.4871 7.7425
H 56 3.4279 7.3865 1.4354 5.8403 7.7295 6.5209
H 57 6.3622 0.6199 6.2506 5.5036 5.3271 4.3280
H 58 4.1517 5.4276 1.1766 3.4515 5.2178 3.9512
H 59 4.9341 6.0703 1.6201 3.0335 4.9504 3.8277
H 60 4.6403 6.6674 1.1766 3.8631 5.8082 4.7042
H 61 4.0156 9.7068 4.6812 9.2006 11.0608 9.8026
H 62 3.2831 9.1641 4.7526 9.3159 11.0881 9.7701
H 63 8.7856 5.3719 6.5122 2.3716 0.6201 1.3894
H 64 7.6414 6.4470 4.6006 0.6200 2.3715 2.0194
O 13 N 14 N 15 N 16 N 17 N 18
------------------------------------------------------------------
O 13 0.0000
N 14 9.2071 0.0000
N 15 7.4445 2.4230 0.0000
N 16 10.2327 3.4641 5.4539 0.0000
N 17 9.4074 3.7046 5.3311 1.0001 0.0000
N 18 9.2991 5.3865 6.6796 2.5876 1.7820 0.0000
N 19 6.3236 4.4230 2.0000 7.2949 7.0261 8.1421
N 20 8.9064 4.8126 3.0884 8.2348 8.2814 9.7334
N 21 10.2908 6.3473 4.8530 9.8096 9.9385 11.4483
C 22 8.2158 1.0000 1.8562 3.6055 3.5686 5.0777
C 23 8.1326 1.4231 1.0000 4.5838 4.5769 6.0646
C 24 9.1407 1.0083 1.8562 4.4724 4.6846 6.3275
C 25 9.8433 1.0000 3.3989 2.6458 3.0883 4.8529
C 26 9.5781 1.7321 3.8482 1.7320 2.0885 3.8542
C 27 8.6295 2.0000 3.5189 2.0000 1.8365 3.4092
C 28 10.3373 2.6458 4.8466 1.0000 1.7820 3.5201
C 29 10.8240 1.7320 4.1204 3.0000 3.6778 5.4573
C 30 7.8316 3.0503 1.0001 6.3146 6.2660 7.6624
C 31 11.0255 4.3966 6.4498 1.0000 1.6181 2.5876
C 32 8.4616 3.2789 4.5397 1.7821 0.9999 2.1755
C 33 9.7640 4.7031 6.2815 1.6181 1.0000 0.9999
C 34 10.7596 5.0580 6.8994 1.6181 1.6181 1.7819
C 35 7.3223 4.0187 1.7320 7.1839 7.0523 8.3396
C 36 7.7222 4.0225 4.8373 2.6767 1.7320 1.9908
C 37 7.9075 4.7522 2.6458 8.0460 7.9735 9.3083
C 38 7.7060 5.7222 3.5128 8.9596 8.8329 10.0907
C 39 9.3038 5.8033 4.0554 9.2329 9.2800 10.7200
C 40 4.9642 5.9852 3.6055 8.5180 8.0914 8.9373
H 41 7.3726 1.8345 1.4995 4.1083 3.8761 5.1802
H 42 7.5687 1.7540 0.9545 4.5173 4.3766 5.7481
H 43 8.9508 2.5068 4.1386 1.4332 1.2303 2.8834
H 44 8.1604 2.5069 3.6603 2.1944 1.7277 3.0563
H 45 6.8364 2.7841 0.6200 5.5232 5.2874 6.5086
H 46 10.6495 2.4060 4.7475 1.5967 2.3986 4.1398
H 47 10.9261 3.1512 5.4233 1.0812 2.0509 3.6583
H 48 11.6165 4.6191 6.7915 1.4537 2.2160 3.1609
H 49 7.9966 2.9428 3.9687 2.2511 1.5968 2.7118
H 50 8.7881 2.7440 4.2499 1.4934 1.0812 2.6442
H 51 11.1773 5.6699 7.5168 2.2160 2.2161 1.9763
H 52 12.1026 3.1407 5.5360 3.1407 4.0543 5.7277
H 53 8.2364 4.3389 5.3676 2.4139 1.4156 1.3769
H 54 7.4789 4.6192 5.2803 3.1692 2.1828 1.9075
H 55 9.6679 5.9818 7.2990 3.0317 2.3266 0.6200
H 56 7.1646 5.9938 3.6765 9.1226 8.9291 10.1019
H 57 6.3195 4.6042 4.6843 4.0544 3.1407 3.1093
H 58 4.8503 5.5117 3.1878 7.9351 7.4885 8.3179
H 59 4.3655 6.3877 4.0601 8.7417 8.2527 8.9845
H 60 5.1506 6.4833 4.0750 9.1057 8.6967 9.5568
H 61 10.5310 6.9633 5.4144 10.4244 10.5426 12.0379
H 62 10.6901 6.1299 4.8560 9.5908 9.7794 11.3407
H 63 2.0195 8.4934 7.1852 8.8820 7.9767 7.6058
H 64 1.3894 8.3352 6.3756 9.7810 9.0415 9.1973
N 19 N 20 N 21 C 22 C 23 C 24
------------------------------------------------------------------
N 19 0.0000
N 20 2.6767 0.0000
N 21 4.3155 1.7820 0.0000
C 22 3.7820 4.7129 6.3860 0.0000
C 23 3.0000 3.7046 5.3865 1.0083 0.0000
C 24 3.7820 3.8317 5.3401 1.4230 1.0083 0.0000
C 25 5.3950 5.7704 7.2475 1.7320 2.4033 1.9388
C 26 5.7784 6.5182 8.0783 2.0000 2.9186 2.7404
C 27 5.3038 6.4449 8.1088 1.7321 2.7404 2.9186
C 28 6.7773 7.4582 8.9720 3.0000 3.9075 3.6403
C 29 6.1127 6.1030 7.4183 2.6456 3.1279 2.3980
C 30 1.7321 2.0886 3.8542 2.7189 1.7320 2.2198
C 31 8.2946 9.1949 10.7402 4.5982 5.5677 5.4010
C 32 6.1287 7.5697 9.2756 2.9024 3.8901 4.1809
C 33 7.9104 9.2624 10.9303 4.5513 5.5586 5.6846
C 34 8.6362 9.7805 11.3893 5.0902 6.0918 6.0647
C 35 1.0000 1.7821 3.5202 3.5807 2.6457 3.2181
C 36 6.1779 7.9235 9.6751 3.4492 4.3609 4.8307
C 37 1.7321 1.0000 2.5876 4.4461 3.4641 3.8520
C 38 2.0886 1.6181 2.5877 5.3541 4.3965 4.8415
C 39 3.3318 1.0000 1.0000 5.7114 4.7031 4.8152
C 40 1.7320 3.9959 5.3284 5.2168 4.5826 5.4478
H 41 3.1878 4.5736 6.3215 0.8500 1.1367 1.9892
H 42 2.8221 3.9892 5.7279 0.9611 0.6201 1.5984
H 43 5.9079 7.0559 8.7083 2.3451 3.3528 3.4688
H 44 5.3002 6.6846 8.3923 2.0295 3.0085 3.3518
H 45 1.7733 3.4316 5.2134 2.0320 1.4157 2.3784
H 46 6.7233 7.1821 8.6296 2.9561 3.7693 3.3516
H 47 7.3706 7.9521 9.4192 3.5888 4.4672 4.1209
H 48 8.6838 9.4313 10.9225 4.9358 5.8723 5.6064
H 49 5.5156 7.0241 8.7484 2.4224 3.3787 3.7724
H 50 5.9646 7.2115 8.8833 2.5007 3.5077 3.6865
H 51 9.2417 10.4000 12.0056 5.7100 6.7118 6.6774
H 52 7.5269 7.3796 8.5703 4.0130 4.5436 3.7884
H 53 6.7719 8.4439 10.1815 3.8739 4.8258 5.2095
H 54 6.4873 8.3672 10.1324 4.0002 4.8765 5.3999
H 55 8.7469 10.3534 12.0672 5.6939 6.6828 6.9317
H 56 1.9696 2.2159 3.1609 5.5326 4.6190 5.1666
H 57 5.6000 7.7152 9.4967 3.7900 4.4983 5.2083
H 58 1.5200 4.0597 5.5338 4.7005 4.1338 5.0439
H 59 2.2901 4.6157 5.9262 5.5676 5.0105 5.9153
H 60 2.1114 4.0276 5.1894 5.7535 5.0675 5.8893
H 61 4.7309 2.3266 0.6200 6.9846 5.9818 5.9567
H 62 4.5737 1.9171 0.6199 6.2632 5.2831 5.1230
H 63 6.5940 9.2707 10.8512 7.4980 7.6617 8.6459
H 64 5.0655 7.5880 8.9268 7.3700 7.1514 8.1503
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0001 0.0000
C 27 1.7321 1.0000 0.0000
C 28 1.7321 1.0000 1.7320 0.0000
C 29 0.9999 1.7320 2.6457 2.0000 0.0000
C 30 4.0500 4.6465 4.4360 5.6292 4.6167 0.0000
C 31 3.5129 2.6767 2.9963 1.7820 3.6779 7.2997
C 32 2.9191 1.9908 1.2791 2.1756 3.7213 5.5098
C 33 4.0555 3.0608 2.8220 2.5877 4.5663 7.2316
C 34 4.2637 3.3317 3.3805 2.5876 4.5663 7.8079
C 35 5.0179 5.5570 5.2489 6.5505 5.6131 1.0000
C 36 3.8169 2.9449 2.0950 3.1718 4.6745 5.8356
C 37 5.7471 6.3766 6.1519 7.3558 6.2325 1.7320
C 38 6.7205 7.3150 7.0308 8.3024 7.2278 2.6766
C 39 6.7527 7.5142 7.4435 8.4489 7.0468 3.0608
C 40 6.9144 7.1547 6.5255 8.1349 7.7082 3.4641
H 41 2.5622 2.6687 2.1163 3.6499 3.4939 2.4891
H 42 2.6429 2.9566 2.5668 3.9560 3.4838 1.9150
H 43 2.0296 1.0812 0.6199 1.4156 2.8113 5.0545
H 44 2.3452 1.5968 0.6201 2.1830 3.2657 4.6262
H 45 3.7082 4.0161 3.5364 5.0128 4.5136 1.4158
H 46 1.4156 1.0812 2.0295 0.6199 1.4332 5.4519
H 47 2.1829 1.5967 2.3450 0.6199 2.1943 6.1755
H 48 3.6766 2.9537 3.4279 1.9763 3.6730 7.5993
H 49 2.7673 1.9656 1.0352 2.4211 3.6673 4.9506
H 50 2.3114 1.3710 0.7771 1.6410 3.1013 5.1871
H 51 4.8591 3.9407 3.9982 3.1609 5.1140 8.4274
H 52 2.2900 2.6199 3.6199 2.2900 1.4158 6.0069
H 53 3.9982 3.0539 2.3467 3.0800 4.7754 6.3606
H 54 4.4364 3.5623 2.7120 3.7463 5.2930 6.2802
H 55 5.4144 4.4143 4.0155 4.0024 5.9729 8.2823
H 56 6.9933 7.5216 7.1595 8.5180 7.5645 2.9537
H 57 4.6825 3.9772 2.9972 4.4210 5.6356 5.6626
H 58 6.4162 6.6086 5.9488 7.5803 7.2423 3.1995
H 59 7.2876 7.4573 6.7680 8.4212 8.1186 4.0131
H 60 7.4309 7.7120 7.1094 8.6983 8.1944 3.8121
H 61 7.8666 8.6936 8.7107 9.5904 8.0366 4.4144
H 62 6.9894 7.8601 7.9644 8.7210 7.0851 3.8748
H 63 8.9603 8.5156 7.5230 9.1467 9.9601 7.8020
H 64 9.0611 8.9203 8.0258 9.7570 10.0130 6.6538
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 2.5876 0.0000
C 33 1.6181 1.7820 0.0000
C 34 1.0000 2.5876 1.0000 0.0000
C 35 8.1784 6.2317 7.9909 8.6287 0.0000
C 36 3.3317 1.0000 2.0885 3.0607 6.4371 0.0000
C 37 9.0317 7.1821 8.9272 9.5297 1.0001 7.4223
C 38 9.9518 8.0018 9.7669 10.4107 1.7820 8.1624
C 39 10.1907 8.5603 10.2596 10.7804 2.5876 8.8921
C 40 9.5035 7.1249 8.8799 9.7061 2.6457 6.9484
H 41 5.1077 3.0479 4.8051 5.4705 3.1862 3.3536
H 42 5.5157 3.5958 5.3291 5.9467 2.6821 3.9491
H 43 2.4144 0.9100 2.2259 2.7607 5.8681 1.8809
H 44 3.1433 0.8851 2.6303 3.3436 5.3618 1.5193
H 45 6.5231 4.4253 6.1990 6.8882 1.8397 4.5975
H 46 2.2510 2.7118 3.2016 3.1347 6.4074 3.7116
H 47 1.4934 2.6441 2.6729 2.4337 7.1129 3.6169
H 48 0.6199 3.1609 2.2160 1.4537 8.5082 3.9406
H 49 3.1348 0.6201 2.3986 3.2017 5.6430 1.0812
H 50 2.4338 0.6200 2.0509 2.6729 5.9718 1.5967
H 51 1.4537 3.1610 1.4537 0.6200 9.2453 3.5404
H 52 3.4493 4.4209 4.7469 4.4416 7.0061 5.4202
H 53 2.9195 1.0813 1.5290 2.5233 6.9986 0.6200
H 54 3.7158 1.5967 2.2946 3.2945 6.8221 0.6200
H 55 2.8490 2.7929 1.4157 1.9171 8.9561 2.5782
H 56 10.1207 8.0598 9.8376 10.5265 1.9762 8.1443
H 57 4.7470 2.2900 3.4493 4.4415 6.0641 1.4158
H 58 8.9163 6.5174 8.2677 9.1012 2.5120 6.3293
H 59 9.7144 7.2691 8.9958 9.8567 3.2380 7.0084
H 60 10.0945 7.7343 9.4931 10.3127 2.9083 7.5676
H 61 11.3574 9.8675 11.5326 12.0012 4.0025 10.2470
H 62 10.4992 9.1653 10.7769 11.1876 3.6991 9.6236
H 63 9.5769 7.1036 8.1868 9.1860 7.5364 6.2471
H 64 10.6448 8.0572 9.5284 10.5023 6.0645 7.4427
C 37 C 38 C 39 C 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
C 38 1.0000 0.0000
C 39 1.6180 1.6181 0.0000
C 40 3.0000 2.7494 4.3396 0.0000
H 41 4.1351 4.9621 5.5498 4.4865 0.0000
H 42 3.5986 4.4641 4.9723 4.2734 0.6030 0.0000
H 43 6.7716 7.6501 8.0551 7.0894 2.7242 3.1861
H 44 6.3050 7.1367 7.6754 6.3861 2.1755 2.7133
H 45 2.8292 3.5833 4.3522 3.2069 1.4210 1.0739
H 46 7.1581 8.1267 8.1608 8.1660 3.6968 3.9144
H 47 7.8942 8.8520 8.9355 8.7473 4.2609 4.5486
H 48 9.3281 10.2687 10.4200 9.9534 5.5100 5.8770
H 49 6.6031 7.4068 8.0089 6.5066 2.4700 3.0367
H 50 6.8925 7.7528 8.2089 7.0885 2.7999 3.2954
H 51 10.1486 11.0272 11.3999 10.2858 6.0825 6.5636
H 52 7.5842 8.5834 8.2898 9.1228 4.8508 4.8851
H 53 7.9766 8.7376 9.4213 7.5671 3.8715 4.4561
H 54 7.8167 8.5136 9.3219 7.1226 3.8250 4.4271
H 55 9.9264 10.7044 11.3400 9.5091 5.7995 6.3681
H 56 1.4537 0.6199 2.2159 2.2437 5.0560 4.6054
H 57 7.0637 7.6724 8.6283 6.0545 3.3689 3.9556
H 58 3.0634 3.0127 4.5343 0.6201 3.9416 3.7748
H 59 3.6201 3.3406 4.9425 0.6201 4.7958 4.6481
H 60 3.0634 2.6098 4.2278 0.6200 5.0487 4.8003
H 61 3.0317 2.8491 1.4158 5.5925 6.8946 6.3053
H 62 2.8490 3.0317 1.4157 5.7290 6.2814 5.6800
H 63 8.3091 8.3487 9.8517 5.6651 6.7094 7.0506
H 64 6.5881 6.3394 7.9451 3.6120 6.5202 6.6279
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 4.1452 3.5714 0.0000
H 46 1.8728 2.5703 4.9875 0.0000
H 47 1.9785 2.7657 5.6117 0.7970 0.0000
H 48 2.8834 3.6475 6.9109 2.3073 1.5105 0.0000
H 49 1.0078 0.4383 3.8254 2.8714 2.9662 3.6814
H 50 0.2900 0.7095 4.2157 2.1336 2.1711 2.9438
H 51 3.3783 3.9436 7.4984 3.6813 2.9437 1.7288
H 52 3.5650 4.2079 5.9248 1.7101 2.0748 3.2062
H 53 1.9758 1.8583 5.1614 3.6660 3.4393 3.5386
H 54 2.4931 2.1266 4.9882 4.3025 4.1586 4.3346
H 55 3.4752 3.6750 7.1235 4.6172 4.0720 3.3663
H 56 7.7745 7.2127 3.6421 8.3835 9.0854 10.4679
H 57 3.0260 2.3825 4.2839 4.8972 4.9263 5.3542
H 58 6.5038 5.7899 2.7289 7.6349 8.1957 9.3757
H 59 7.3085 6.5757 3.6056 8.4923 9.0385 10.1885
H 60 7.6802 6.9863 3.7270 8.7087 9.3074 10.5358
H 61 9.3127 8.9833 5.7467 9.2496 10.0390 11.5420
H 62 8.5510 8.2881 5.2755 8.3461 9.1409 10.6500
H 63 7.7314 6.9785 6.5678 9.5441 9.6966 10.1876
H 64 8.4224 7.6256 5.7896 10.0015 10.3651 11.2092
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.7971 0.0000
H 51 3.7797 3.2829 0.0000
H 52 4.5456 3.8348 4.8802 0.0000
H 53 1.4516 1.6889 2.9655 5.3681 0.0000
H 54 1.6888 2.2064 3.6991 6.0126 0.7970 0.0000
H 55 3.3317 3.2453 1.9115 6.1463 1.9751 2.4186
H 56 7.4528 7.8556 11.1384 8.9433 8.7350 8.4566
H 57 2.0284 2.7806 4.8802 6.5733 1.9203 1.2046
H 58 5.9001 6.4948 9.6780 8.6522 6.9482 6.5029
H 59 6.6573 7.2841 10.4222 9.5280 7.6283 7.1297
H 60 7.1153 7.6863 10.8950 9.6102 8.1861 7.7422
H 61 9.3337 9.4840 12.6181 9.1807 10.7613 10.6938
H 62 8.6616 8.7415 11.7997 8.1815 10.1067 10.1062
H 63 6.7313 7.5255 9.5452 11.1223 6.6880 5.8982
H 64 7.5312 8.2974 10.9744 11.3478 8.0092 7.3075
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 10.7093 0.0000
H 57 3.5978 7.5521 0.0000
H 58 8.8891 2.5906 5.4392 0.0000
H 59 9.5390 2.8076 6.0138 0.8769 0.0000
H 60 10.1290 2.0313 6.6707 1.2400 0.8768 0.0000
H 61 12.6574 3.3664 10.0289 5.8542 6.1713 5.3897
H 62 11.9570 3.6316 9.5365 5.8823 6.3382 5.6402
H 63 7.9110 7.8967 4.8366 5.3365 5.1673 6.0395
H 64 9.6352 5.7884 6.1060 3.5593 3.0028 3.7673
H 61 H 62 H 63 H 64
--------------------------------------------
H 61 0.0000
H 62 1.0739 0.0000
H 63 11.1899 11.1580 0.0000
H 64 9.1537 9.3402 2.8315 0.0000
ATOMIC CHARGES
S 1 -0.1310794598
S 2 -0.0604090010
S 3 0.2050592327
O 4 -0.2730767903
O 5 -0.4762506860
O 6 -0.2436967274
O 7 -0.2683188636
O 8 -0.3931945433
O 9 -0.3964332974
O 10 -0.2312186882
O 11 -0.2312186882
O 12 -0.1182520766
O 13 -0.1182520766
N 14 -0.2489238281
N 15 -0.2963016452
N 16 -0.2855165308
N 17 -0.2652861035
N 18 -0.2822835320
N 19 -0.0779194703
N 20 -0.2233360459
N 21 -0.3375060592
C 22 0.1042441955
C 23 0.1285932543
C 24 0.2439612093
C 25 0.1237444385
C 26 -0.0102455271
C 27 0.0205890911
C 28 0.0637498819
C 29 0.3514051668
C 30 0.2684064537
C 31 0.0260333809
C 32 0.0649631744
C 33 0.1420903395
C 34 -0.0007433063
C 35 0.1897462507
C 36 0.0637239330
C 37 0.1066706596
C 38 0.0066618930
C 39 0.1561612921
C 40 0.1072179372
H 41 0.0643532730
H 42 0.0622478800
H 43 0.0423585607
H 44 0.0423585607
H 45 0.1499102681
H 46 0.0555445281
H 47 0.0555445281
H 48 0.0826268640
H 49 0.0531488564
H 50 0.0531488564
H 51 0.0669328585
H 52 0.2954495181
H 53 0.0575318038
H 54 0.0575318038
H 55 0.1883340727
H 56 0.0716335558
H 57 0.2094730978
H 58 0.0686781340
H 59 0.0686781340
H 60 0.0686781340
H 61 0.1441977886
H 62 0.1441977886
H 63 0.2469411485
H 64 0.2469411485
BOND ANGLES
27 1 22 C3 S3 C3 120.001
1 22 23 S3 C3 C3 149.761
1 22 41 S3 C3 HC 74.881
22 1 27 C3 S3 C3 120.001
1 27 43 S3 C3 HC 159.998
1 27 44 S3 C3 HC 79.995
39 2 38 Car S2 Car 108.005
2 38 56 S2 Car HC 126.002
38 2 39 Car S2 Car 108.005
11 3 10 O3 So2 O3 179.974
3 10 64 So2 O3 HO 119.998
12 3 10 O2 So2 O3 90.000
3 10 64 So2 O3 HO 119.998
13 3 10 O2 So2 O3 90.000
3 10 64 So2 O3 HO 119.998
10 3 11 O3 So2 O3 179.974
3 11 63 So2 O3 HO 120.002
12 3 11 O2 So2 O3 90.000
3 11 63 So2 O3 HO 120.002
13 3 11 O2 So2 O3 90.000
3 11 63 So2 O3 HO 120.002
10 3 12 O3 So2 O2 90.000
11 3 12 O3 So2 O2 90.000
13 3 12 O2 So2 O2 179.974
10 3 13 O3 So2 O2 90.000
11 3 13 O3 So2 O2 90.000
12 3 13 O2 So2 O2 179.974
52 5 29 HO O3 C2 119.998
29 5 52 C2 O3 HO 119.998
57 8 36 HO O3 C3 120.004
8 36 53 O3 C3 HC 159.989
8 36 54 O3 C3 HC 79.999
36 8 57 C3 O3 HO 120.004
40 9 19 C3 O2 N2 119.996
9 19 35 O2 N2 C2 119.996
19 9 40 N2 O2 C3 119.996
9 40 58 O2 C3 HC 90.001
9 40 59 O2 C3 HC 179.974
9 40 60 O2 C3 HC 90.002
24 14 22 C2 Nam C3 90.233
14 22 23 Nam C3 C3 90.239
14 22 41 Nam C3 HC 165.119
25 14 22 C2 Nam C3 120.001
14 22 23 Nam C3 C3 90.239
14 22 41 Nam C3 HC 165.119
22 14 24 C3 Nam C2 90.233
25 14 24 C2 Nam C2 149.766
22 14 25 C3 Nam C2 120.001
14 25 26 Nam C2 C2 120.001
14 25 29 Nam C2 C2 120.001
24 14 25 C2 Nam C2 149.766
14 25 26 Nam C2 C2 120.001
14 25 29 Nam C2 C2 120.001
30 15 23 C2 Nam C3 119.993
15 23 24 Nam C3 C2 135.122
15 23 42 Nam C3 HC 67.560
45 15 23 HC Nam C3 120.003
15 23 24 Nam C3 C2 135.122
15 23 42 Nam C3 HC 67.560
23 15 30 C3 Nam C2 119.993
15 30 35 Nam C2 C2 119.993
45 15 30 HC Nam C2 120.004
15 30 35 Nam C2 C2 119.993
23 15 45 C3 Nam HC 120.003
30 15 45 C2 Nam HC 120.004
28 16 17 C3 Nar Nar 125.999
16 17 32 Nar Nar C3 126.003
16 17 33 Nar Nar Car 107.997
31 16 17 Car Nar Nar 107.999
16 17 32 Nar Nar C3 126.003
16 17 33 Nar Nar Car 107.997
17 16 28 Nar Nar C3 125.999
16 28 46 Nar C3 HC 160.002
16 28 47 Nar C3 HC 80.000
31 16 28 Car Nar C3 126.002
16 28 46 Nar C3 HC 160.002
16 28 47 Nar C3 HC 80.000
17 16 31 Nar Nar Car 107.999
16 31 34 Nar Car Car 108.000
16 31 48 Nar Car HC 125.997
28 16 31 C3 Nar Car 126.002
16 31 34 Nar Car Car 108.000
16 31 48 Nar Car HC 125.997
33 17 32 Car Nar C3 126.001
17 32 36 Nar C3 C3 120.001
17 32 49 Nar C3 HC 160.002
17 32 50 Nar C3 HC 80.003
32 17 33 C3 Nar Car 126.001
17 33 34 Nar Car Car 108.002
55 18 33 HC N2 Car 119.998
18 33 34 N2 Car Car 126.000
33 18 55 Car N2 HC 119.998
39 20 37 Car Nar Car 108.001
20 37 38 Nar Car Car 108.004
37 20 39 Car Nar Car 108.001
61 21 39 HC Npl Car 119.993
62 21 39 HC Npl Car 120.000
39 21 61 Car Npl HC 119.993
62 21 61 HC Npl HC 120.007
39 21 62 Car Npl HC 120.000
61 21 62 HC Npl HC 120.007
41 22 23 HC C3 C3 74.880
22 23 24 C3 C3 C2 89.761
22 23 42 C3 C3 HC 67.557
23 22 41 C3 C3 HC 74.880
42 23 24 HC C3 C2 157.318
24 23 42 C2 C3 HC 157.318
29 25 26 C2 C2 C2 119.998
25 26 27 C2 C2 C3 119.998
25 26 28 C2 C2 C3 120.001
26 25 29 C2 C2 C2 119.998
28 26 27 C3 C2 C3 120.001
26 27 43 C2 C3 HC 80.004
26 27 44 C2 C3 HC 160.007
27 26 28 C3 C2 C3 120.001
26 28 46 C2 C3 HC 80.000
26 28 47 C2 C3 HC 160.002
44 27 43 HC C3 HC 80.003
43 27 44 HC C3 HC 80.003
47 28 46 HC C3 HC 80.002
46 28 47 HC C3 HC 80.002
48 31 34 HC Car Car 126.003
31 34 51 Car Car HC 125.988
34 31 48 Car Car HC 126.003
49 32 36 HC C3 C3 79.998
32 36 53 C3 C3 HC 80.006
32 36 54 C3 C3 HC 159.996
50 32 36 HC C3 C3 159.996
32 36 53 C3 C3 HC 80.006
32 36 54 C3 C3 HC 159.996
36 32 49 C3 C3 HC 79.998
50 32 49 HC C3 HC 79.999
36 32 50 C3 C3 HC 159.996
49 32 50 HC C3 HC 79.999
54 36 53 HC C3 HC 79.990
53 36 54 HC C3 HC 79.990
59 40 58 HC C3 HC 90.000
60 40 58 HC C3 HC 179.974
58 40 59 HC C3 HC 90.000
60 40 59 HC C3 HC 89.998
58 40 60 HC C3 HC 179.974
59 40 60 HC C3 HC 89.998
TORSION ANGLES
27 1 22 14 0.026
27 1 22 23 179.974
27 1 22 41 179.974
22 1 27 26 0.026
22 1 27 43 179.974
22 1 27 44 179.974
39 2 38 37 0.026
39 2 38 56 179.974
38 2 39 20 0.026
38 2 39 21 179.974
11 3 10 64 179.974
12 3 10 64 179.974
13 3 10 64 0.026
10 3 11 63 0.026
12 3 11 63 0.026
13 3 11 63 179.974
52 5 29 6 0.026
52 5 29 25 179.974
57 8 36 32 179.974
57 8 36 53 0.026
57 8 36 54 0.026
40 9 19 35 179.974
19 9 40 58 0.026
19 9 40 59 179.974
19 9 40 60 179.974
24 14 22 1 179.974
24 14 22 23 0.026
24 14 22 41 0.026
25 14 22 1 0.026
25 14 22 23 179.974
25 14 22 41 179.974
22 14 24 4 179.974
22 14 24 23 0.026
25 14 24 4 0.026
25 14 24 23 179.974
22 14 25 26 0.026
22 14 25 29 179.974
24 14 25 26 179.974
24 14 25 29 0.026
30 15 23 22 179.974
30 15 23 24 0.026
30 15 23 42 179.974
45 15 23 22 0.026
45 15 23 24 179.974
45 15 23 42 0.026
23 15 30 7 0.026
23 15 30 35 179.974
45 15 30 7 179.974
45 15 30 35 0.026
28 16 17 32 0.026
28 16 17 33 179.974
31 16 17 32 179.974
31 16 17 33 0.026
17 16 28 26 0.026
17 16 28 46 179.974
17 16 28 47 179.974
31 16 28 26 179.974
31 16 28 46 0.026
31 16 28 47 0.026
17 16 31 34 0.026
17 16 31 48 179.974
28 16 31 34 179.974
28 16 31 48 0.026
16 17 32 36 179.974
16 17 32 49 0.026
16 17 32 50 0.026
33 17 32 36 0.026
33 17 32 49 179.974
33 17 32 50 179.974
16 17 33 18 179.974
16 17 33 34 0.026
32 17 33 18 0.026
32 17 33 34 179.974
55 18 33 17 179.974
55 18 33 34 0.026
9 19 35 30 179.974
9 19 35 37 0.026
39 20 37 35 179.974
39 20 37 38 0.026
37 20 39 2 0.026
37 20 39 21 179.974
61 21 39 2 0.026
61 21 39 20 179.974
62 21 39 2 179.974
62 21 39 20 0.026
1 22 23 15 0.026
1 22 23 24 179.974
1 22 23 42 0.026
14 22 23 15 179.974
14 22 23 24 0.026
14 22 23 42 179.974
41 22 23 15 0.026
41 22 23 24 179.974
41 22 23 42 0.026
15 23 24 4 0.026
15 23 24 14 179.974
22 23 24 4 179.974
22 23 24 14 0.026
42 23 24 4 179.974
42 23 24 14 0.026
14 25 26 27 0.026
14 25 26 28 179.974
29 25 26 27 179.974
29 25 26 28 0.026
14 25 29 5 179.974
14 25 29 6 0.026
26 25 29 5 0.026
26 25 29 6 179.974
25 26 27 1 0.026
25 26 27 43 179.974
25 26 27 44 179.974
28 26 27 1 179.974
28 26 27 43 0.026
28 26 27 44 0.026
25 26 28 16 179.974
25 26 28 46 0.026
25 26 28 47 0.026
27 26 28 16 0.026
27 26 28 46 179.974
27 26 28 47 179.974
7 30 35 19 179.974
7 30 35 37 0.026
15 30 35 19 0.026
15 30 35 37 179.974
16 31 34 33 0.026
16 31 34 51 179.974
48 31 34 33 179.974
48 31 34 51 0.026
17 32 36 8 179.974
17 32 36 53 0.026
17 32 36 54 0.026
49 32 36 8 0.026
49 32 36 53 179.974
49 32 36 54 179.974
50 32 36 8 0.026
50 32 36 53 179.974
50 32 36 54 179.974
17 33 34 31 0.026
17 33 34 51 179.974
18 33 34 31 179.974
18 33 34 51 0.026
19 35 37 20 179.974
19 35 37 38 0.026
30 35 37 20 0.026
30 35 37 38 179.974
20 37 38 2 0.026
20 37 38 56 179.974
35 37 38 2 179.974
35 37 38 56 0.026
CHIRAL ATOMS
N 16 is chiral: counterclockwise
C 22 is chiral: clockwise
C 23 is chiral: counterclockwise
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