|
Ceftriaxone disodium salt hemi(heptahydrate) |
|
|
|
ID: API-9351 CAS:104376-79-6 Supplier:APIchem SMILES:S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC)c2nc(sc2)N)C(=C(C1)CSc1n(nc([O-])c(=O)n1)C)C(=O)[O-].[Na+].[Na+].O ChemMol.com FORMULA: C18H18N8Na2O8S3
MASS: 616.5589
EXACT MASS: 616.0205111
INTERATOMIC DISTANCES
S 1 S 2 S 3 Na 4 Na 5 O 6
------------------------------------------------------------------
S 1 0.0000
S 2 3.0000 0.0000
S 3 6.8521 9.6411 0.0000
Na 4 4.5826 3.4641 9.1787 0.0000
Na 5 7.5498 4.5826 14.1994 6.2450 0.0000
O 6 3.3989 5.2269 5.0431 4.1360 9.5407 0.0000
O 7 3.6055 2.6458 8.6751 1.0000 6.0828 3.6786
O 8 3.6055 4.0000 7.1822 2.0000 7.8102 2.1436
O 9 3.9388 6.4241 3.3805 5.8329 10.9184 1.7186
O 10 3.5650 6.5640 4.0555 7.4785 11.0879 4.1235
O 11 6.2450 3.4641 12.2310 3.4641 3.0000 7.2788
O 12 7.0000 4.0000 13.5012 5.2915 1.0000 8.7375
O 13 6.5166 5.8549 9.4744 2.3931 8.1633 4.7902
N 14 1.7320 3.4641 6.2930 3.4641 7.9372 1.8563
N 15 2.5888 5.4540 4.2636 5.8382 10.0363 2.4254
N 16 4.3112 7.2949 3.0608 7.8210 11.8605 4.0935
N 17 4.5826 1.7320 11.3413 4.5826 3.0000 6.9468
N 18 5.6035 8.2348 1.6180 7.5720 12.7495 3.4410
N 19 4.5826 1.7320 10.8754 3.0000 3.4641 6.0952
N 20 5.5678 2.6458 12.2865 5.0001 2.0000 7.7791
N 21 7.3152 9.8096 1.7820 8.7050 14.2447 4.7279
C 22 1.0000 3.6055 6.0507 4.3589 8.1853 2.4230
C 23 1.9388 4.5838 5.0580 4.8521 9.1518 1.8563
C 24 2.4032 4.4724 5.3478 4.0601 8.9287 1.0001
C 25 2.0000 2.6458 7.2756 2.6457 7.0000 2.5888
C 26 1.7320 1.7321 7.9546 3.0000 6.2450 3.5189
C 27 1.0000 2.0000 7.7643 4.0000 6.5575 3.8481
C 28 2.6457 1.0001 8.9223 2.6457 5.2915 4.3172
C 29 3.0000 3.0000 7.6763 1.7320 6.9282 2.6975
C 30 3.5467 6.3146 3.3318 6.2709 10.8837 2.3742
C 31 4.3037 7.1840 2.5876 7.2709 11.7655 3.3277
C 32 4.0000 1.0000 10.5964 3.6056 3.6055 6.0478
C 33 5.2344 8.0460 1.6181 7.8170 12.6156 3.7186
C 34 6.0837 8.9596 1.0000 8.8170 13.5389 4.7147
C 35 4.3589 2.0000 11.2086 5.2915 3.6056 7.1192
C 36 6.5941 9.2329 1.0000 8.4639 13.7403 4.3603
C 37 5.5677 2.6457 11.8578 3.6055 2.6458 7.0290
C 38 6.0000 3.0000 12.5280 4.5826 1.7320 7.8160
C 39 3.9717 6.9060 4.7032 8.1994 11.3219 5.0681
H 40 1.1310 4.1083 5.7525 5.2010 8.6737 2.9427
H 41 1.6371 4.5173 5.2158 5.2152 9.0993 2.4762
H 42 1.5967 1.4332 8.3837 3.9400 5.9534 4.3626
H 43 1.0813 2.1943 7.9231 4.5875 6.6126 4.3186
H 44 2.5508 5.5233 4.4272 6.2447 10.0937 3.0283
H 45 2.8113 1.5968 8.6911 2.0784 5.6193 3.9223
H 46 3.2657 1.0812 9.4441 2.3875 4.8263 4.7179
H 47 6.1869 9.1227 1.4537 9.1935 13.7046 5.1389
H 48 4.9753 2.5558 11.8263 5.7166 3.1879 7.7224
H 49 4.3318 2.3715 11.1706 5.7745 4.0601 7.2932
H 50 3.7436 1.4955 10.5912 4.9080 4.0751 6.5191
H 51 3.4536 6.3444 5.1589 7.8033 10.7273 4.9206
H 52 4.3219 7.1800 5.1615 8.6742 11.5083 5.6633
H 53 4.5155 7.4768 4.2888 8.6219 11.9191 5.2848
H 54 7.9043 10.4244 1.9171 9.3106 14.8644 5.3474
H 55 7.2219 9.5908 2.3266 8.2960 13.9648 4.4241
H 56 6.8819 6.4058 9.3609 2.9599 8.7814 4.8680
H 57 6.8119 5.8734 10.0671 2.4378 7.8279 5.3179
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 1.7320 0.0000
O 9 5.2954 3.8540 0.0000
O 10 6.6449 5.8032 3.0000 0.0000
O 11 3.6055 5.2915 8.8543 9.7409 0.0000
O 12 5.1962 6.9282 10.1788 10.5636 2.0000 0.0000
O 13 3.2756 3.0305 6.4387 8.7754 5.1785 7.1670
N 14 2.6457 2.0000 2.9818 4.0162 6.0000 7.2111
N 15 5.0655 4.0892 1.7320 1.7321 8.3642 9.4059
N 16 7.0646 6.0069 2.6457 1.0001 10.3354 11.2866
N 17 4.0000 5.5677 8.1521 8.0972 3.0000 2.6458
N 18 7.0982 5.5731 1.8366 3.5129 10.6764 12.0151
N 19 2.6458 4.3589 7.5388 8.1232 1.7320 2.6458
N 20 4.5826 6.2450 9.0577 9.0935 2.6458 1.7320
N 21 8.3827 6.7306 3.4093 5.2268 11.9882 13.4603
C 22 3.4641 3.0000 2.9850 3.2182 6.5574 7.5498
C 23 4.0663 3.1689 2.0000 2.6457 7.3843 8.4861
C 24 3.3901 2.2361 1.9952 3.5807 6.8898 8.1836
C 25 1.7320 1.7320 3.9339 4.9250 5.0000 6.2450
C 26 2.0000 2.6457 4.6989 5.1583 4.5826 5.5678
C 27 3.0000 3.4641 4.7009 4.5645 5.2915 6.0000
C 28 1.7320 2.9999 5.6271 6.1428 3.6056 4.5826
C 29 1.0000 1.0000 4.2961 5.7471 4.5826 6.0828
C 30 5.6047 4.3735 1.0000 2.0000 9.0495 10.2112
C 31 6.5983 5.3673 1.7320 1.7321 10.0162 11.1233
C 32 3.0000 4.5826 7.3385 7.5639 2.6457 3.0000
C 33 7.2312 5.8492 2.0000 2.6458 10.7359 11.9383
C 34 8.2258 6.8482 2.9964 3.0884 11.7162 12.8825
C 35 4.5826 6.0000 8.1532 7.7325 4.0000 3.4641
C 36 8.0361 6.4649 2.8220 4.2636 11.6278 12.9974
C 37 3.4641 5.1961 8.5099 9.1165 1.0000 1.7321
C 38 4.3590 6.0828 9.2208 9.5637 1.7321 1.0000
C 39 7.3162 6.6296 4.0000 1.0000 10.2166 10.8743
H 40 4.2904 3.8277 3.0308 2.4931 7.2500 8.1041
H 41 4.3641 3.6580 2.4281 2.2822 7.5185 8.4877
H 42 2.9561 3.7221 5.2991 5.1463 4.8263 5.4216
H 43 3.5889 4.0761 5.0059 4.4820 5.6192 6.1381
H 44 5.4198 4.5822 2.2901 1.2346 8.5878 9.5135
H 45 1.1267 2.4267 5.3455 6.1659 3.6167 4.8385
H 46 1.6279 3.1671 6.1160 6.7529 2.9898 4.0630
H 47 8.5560 7.2496 3.4280 2.9448 11.9924 13.0825
H 48 5.0675 6.5442 8.7721 8.3244 4.0478 3.1995
H 49 5.0104 6.3328 8.2153 7.5641 4.6200 4.0131
H 50 4.1339 5.4718 7.5345 7.1453 4.0478 3.8121
H 51 6.8928 6.3253 4.0478 1.1766 9.6899 10.2964
H 52 7.7679 7.1642 4.6200 1.6200 10.5485 11.1079
H 53 7.7659 6.9758 4.0478 1.1766 10.7533 11.4566
H 54 8.9991 7.3412 4.0156 5.6754 12.6043 14.0804
H 55 8.0296 6.3460 3.2831 5.4300 11.6289 13.1563
H 56 3.7926 3.3134 6.4527 8.9344 5.7941 7.7846
H 57 3.4008 3.4468 6.9897 9.2392 4.8284 6.8281
O 13 N 14 N 15 N 16 N 17 N 18
------------------------------------------------------------------
O 13 0.0000
N 14 5.0189 0.0000
N 15 7.0450 2.4230 0.0000
N 16 8.8704 4.4230 2.0000 0.0000
N 17 6.9156 5.1961 7.1192 8.8905 0.0000
N 18 7.8777 4.8126 3.0883 2.6766 9.9567 0.0000
N 19 5.2487 4.5826 6.8449 8.7760 1.7320 9.3754
N 20 7.2178 6.0828 8.0849 9.8785 1.0001 10.8755
N 21 8.5637 6.3473 4.8528 4.3154 11.5411 1.7820
C 22 6.0160 1.0000 1.8563 3.7820 5.2915 4.7129
C 23 6.1730 1.4231 1.0000 3.0000 6.2851 3.7046
C 24 5.1973 1.0083 1.8562 3.7819 6.2044 3.8317
C 25 4.5234 1.0000 3.3989 5.3950 4.3589 5.7704
C 26 5.1706 1.7320 3.8481 5.7783 3.4641 6.5181
C 27 6.1431 2.0000 3.5189 5.3037 3.6055 6.4448
C 28 5.0006 2.6457 4.8466 6.7773 2.6458 7.4581
C 29 3.5296 1.7320 4.1204 6.1127 4.5826 6.1031
C 30 7.1629 3.0503 0.9999 1.7320 8.0099 2.0886
C 31 8.1137 4.0187 1.7320 1.0000 8.8509 1.7819
C 32 5.9625 4.3589 6.4364 8.2921 1.0000 9.1624
C 33 8.3969 4.7522 2.6457 1.7320 9.7373 1.0000
C 34 9.3612 5.7223 3.5128 2.0886 10.6320 1.6180
C 35 7.6699 5.2915 6.9468 8.5896 1.0000 9.9089
C 36 8.5999 5.8033 4.0553 3.3317 10.9558 1.0000
C 37 5.6409 5.5677 7.8443 9.7755 2.0000 10.3458
C 38 6.6404 6.2450 8.4137 10.2881 1.7321 11.0556
C 39 9.6363 4.7480 2.6458 1.7321 8.3227 4.3965
H 40 6.8526 1.8345 1.4997 3.1878 5.7126 4.5736
H 41 6.6841 1.7539 0.9545 2.8221 6.1701 3.9891
H 42 6.1994 2.5068 4.1387 5.9080 2.9898 7.0559
H 43 6.7580 2.5068 3.6604 5.3002 3.6166 6.6846
H 44 7.5739 2.7842 0.6201 1.7732 7.1332 3.4315
H 45 4.4021 2.4059 4.7475 6.7232 3.1512 7.1820
H 46 4.7803 3.1512 5.4234 7.3706 2.4059 7.9521
H 47 9.8478 5.9939 3.6765 1.9696 10.7643 2.2160
H 48 8.0706 5.9014 7.5638 9.1916 1.1766 10.5289
H 49 8.1642 5.4428 6.9107 8.4573 1.6200 9.9299
H 50 7.3000 4.6841 6.3303 7.9905 1.1766 9.2889
H 51 9.3511 4.3873 2.5121 2.1115 7.7300 4.6894
H 52 10.1828 5.2463 3.2380 2.2901 8.5186 4.9665
H 53 9.9520 5.1582 2.9083 1.5201 8.9191 4.1757
H 54 9.1123 6.9633 5.4143 4.7308 12.1556 2.3266
H 55 8.0402 6.1299 4.8559 4.5736 11.3220 1.9172
H 56 0.6200 5.3126 7.2033 8.9611 7.5126 7.7869
H 57 0.6200 5.3968 7.5146 9.3763 6.7957 8.4652
N 19 N 20 N 21 C 22 C 23 C 24
------------------------------------------------------------------
N 19 0.0000
N 20 2.0000 0.0000
N 21 10.8154 12.4273 0.0000
C 22 5.0000 6.2450 6.3860 0.0000
C 23 5.8966 7.2287 5.3865 1.0083 0.0000
C 24 5.5440 7.0879 5.3401 1.4230 1.0083 0.0000
C 25 3.6055 5.1962 7.2475 1.7320 2.4033 1.9388
C 26 3.0000 4.3590 8.0782 2.0000 2.9185 2.7403
C 27 3.6056 4.5826 8.1087 1.7320 2.7403 2.9185
C 28 2.0000 3.4642 8.9719 2.9999 3.9074 3.6402
C 29 3.4641 5.2915 7.4184 2.6457 3.1279 2.3981
C 30 7.6082 8.9587 3.8542 2.7189 1.7320 2.2198
C 31 8.5421 9.8168 3.5201 3.5807 2.6458 3.2181
C 32 1.0000 1.7321 10.6989 4.5826 5.5463 5.3614
C 33 9.3273 10.6894 2.5876 4.4461 3.4641 3.8520
C 34 10.2846 11.5958 2.5876 5.3542 4.3965 4.8415
C 35 2.6457 1.7321 11.5624 5.1961 6.2044 6.2851
C 36 10.3550 11.8724 1.0000 5.7114 4.7031 4.8152
C 37 1.0000 1.7321 11.7563 6.0000 6.8935 6.5175
C 38 1.7321 1.0000 12.5277 6.5575 7.5009 7.2270
C 39 8.5461 9.3224 6.0457 3.8521 3.4641 4.4461
H 40 5.6321 6.6958 6.3215 0.8500 1.1367 1.9892
H 41 5.9554 7.1400 5.7278 0.9612 0.6199 1.5983
H 42 3.1103 3.9717 8.7083 2.3451 3.3528 3.4688
H 43 3.8981 4.6148 8.3922 2.0295 3.0085 3.3518
H 44 7.0092 8.1169 5.2133 2.0320 1.4158 2.3784
H 45 2.1944 3.8918 8.6295 2.9560 3.7692 3.3515
H 46 1.4332 3.1022 9.4192 3.5888 4.4672 4.1209
H 47 10.5129 11.7411 3.1609 5.5327 4.6191 5.1667
H 48 2.9083 1.5201 12.1812 5.8161 6.8244 6.8979
H 49 3.2380 2.2901 11.6190 5.2330 6.2349 6.4134
H 50 2.5121 2.1115 10.9438 4.5761 5.5844 5.6740
H 51 8.0046 8.7289 6.3976 3.4449 3.1995 4.2046
H 52 8.8550 9.5145 6.5787 4.3153 4.0130 5.0079
H 53 9.0977 9.9191 5.7394 4.3104 3.8121 4.7567
H 54 11.4354 13.0444 0.6200 6.9846 5.9818 5.9567
H 55 10.5170 12.1846 0.6200 6.2632 5.2831 5.1230
H 56 5.8569 7.8314 8.3497 6.3124 6.3781 5.3815
H 57 5.0897 7.0152 9.1782 6.3834 6.6142 5.6593
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.0000 0.0000
C 27 1.7320 1.0000 0.0000
C 28 1.7320 1.0000 1.7320 0.0000
C 29 1.0000 1.7320 2.6457 2.0000 0.0000
C 30 4.0500 4.6464 4.4359 5.6291 4.6167 0.0000
C 31 5.0179 5.5569 5.2489 6.5505 5.6132 1.0000
C 32 3.4641 2.6458 3.0000 1.7321 3.6055 7.2782
C 33 5.7471 6.3765 6.1518 7.3557 6.2325 1.7320
C 34 6.7205 7.3150 7.0308 8.3024 7.2279 2.6767
C 35 4.5826 3.6055 3.4641 3.0000 5.0000 7.8897
C 36 6.7527 7.5141 7.4434 8.4488 7.0468 3.0608
C 37 4.5826 4.0000 4.5826 3.0000 4.3589 8.6013
C 38 5.2915 4.5826 5.0001 3.6056 5.1962 9.2288
C 39 5.5841 5.6672 4.9410 6.6149 6.4720 3.0000
H 40 2.5622 2.6686 2.1163 3.6498 3.4940 2.4891
H 41 2.6429 2.9565 2.5668 3.9559 3.4839 1.9149
H 42 2.0296 1.0813 0.6200 1.4156 2.8114 5.0545
H 43 2.3451 1.5967 0.6200 2.1828 3.2657 4.6262
H 44 3.7083 4.0161 3.5364 5.0128 4.5138 1.4157
H 45 1.4155 1.0812 2.0295 0.6199 1.4332 5.4518
H 46 2.1829 1.5968 2.3451 0.6200 2.1944 6.1755
H 47 6.9934 7.5216 7.1595 8.5180 7.5646 2.9537
H 48 5.1724 4.2047 4.0841 3.5505 5.5456 8.5087
H 49 4.8212 3.8242 3.5191 3.3533 5.3371 7.8782
H 50 4.0019 3.0148 2.8441 2.4825 4.4738 7.2708
H 51 5.1662 5.1720 4.4010 6.0984 6.0885 3.0634
H 52 6.0400 6.0446 5.2570 6.9638 6.9557 3.6200
H 53 6.0369 6.1850 5.4979 7.1479 6.8900 3.0634
H 54 7.8666 8.6935 8.7106 9.5903 8.0366 4.4144
H 55 6.9894 7.8600 7.9644 8.7209 7.0851 3.8748
H 56 4.9107 5.6239 6.5766 5.5245 3.9360 7.2364
H 57 4.8122 5.3676 6.3587 5.0835 3.8124 7.6827
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 8.1633 0.0000
C 33 0.9999 9.0102 0.0000
C 34 1.7820 9.9346 1.0000 0.0000
C 35 8.6608 1.7320 9.5916 10.4385 0.0000
C 36 2.5875 10.1572 1.6180 1.6179 10.9074 0.0000
C 37 9.5392 1.7320 10.3172 11.2780 3.0000 11.3202
C 38 10.1340 2.0000 10.9580 11.8970 2.6458 12.0421
C 39 2.6458 7.8951 3.4641 3.7047 7.8462 5.0580
H 40 3.1863 5.1066 4.1351 4.9622 5.4764 5.5498
H 41 2.6821 5.5059 3.5985 4.4641 5.9932 4.9722
H 42 5.8682 2.4267 6.7716 7.6502 2.8555 8.0551
H 43 5.3619 3.1671 6.3050 7.1368 3.3038 7.6754
H 44 1.8397 6.5197 2.8292 3.5833 6.8746 4.3521
H 45 6.4073 2.1829 7.1580 8.1266 3.5888 8.1607
H 46 7.1130 1.4155 7.8942 8.8521 2.9560 8.9355
H 47 1.9763 10.1096 1.4537 0.6200 10.5146 2.2159
H 48 9.2756 2.1114 10.2090 11.0521 0.6200 11.5274
H 49 8.5994 2.2901 9.5529 10.3653 0.6200 10.9234
H 50 8.0469 1.5200 8.9746 9.8257 0.6200 10.2874
H 51 2.9084 7.3275 3.8121 4.1700 7.2368 5.4274
H 52 3.2380 8.1554 4.0130 4.1623 7.9791 5.5837
H 53 2.5122 8.4700 3.1995 3.2907 8.4571 4.7410
H 54 4.0024 11.3166 3.0317 2.8490 12.1678 1.4158
H 55 3.6990 10.4527 2.8491 3.0317 11.3947 1.4158
H 56 8.1592 6.5517 8.3697 9.3131 8.2499 8.4557
H 57 8.6456 5.8760 8.9611 9.9322 7.6029 9.2014
C 37 C 38 C 39 H 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
C 38 1.0001 0.0000
C 39 9.5224 9.8799 0.0000
H 40 6.6272 7.1047 3.0373 0.0000
H 41 6.9552 7.4922 2.9966 0.6031 0.0000
H 42 4.0631 4.4226 5.4729 2.7242 3.1861 0.0000
H 43 4.8384 5.1440 4.7362 2.1756 2.7134 0.7970
H 44 8.0080 8.5151 2.0699 1.4211 1.0740 4.1453
H 45 3.1671 3.8982 6.7206 3.6967 3.9143 1.8728
H 46 2.4267 3.1102 7.2342 4.2609 4.5486 1.9785
H 47 11.5109 12.0901 3.4126 5.0561 4.6054 7.7746
H 48 3.0634 2.5121 8.4109 6.0901 6.6106 3.4752
H 49 3.6200 3.2380 7.6020 5.4181 5.9656 2.9448
H 50 3.0634 2.9083 7.2904 4.8643 5.3764 2.2361
H 51 8.9730 9.3046 0.6200 2.6040 2.6674 4.9134
H 52 9.8168 10.1206 0.6200 3.4779 3.5102 5.7538
H 53 10.0800 10.4603 0.6200 3.5269 3.4077 6.0441
H 54 12.3760 13.1476 6.4476 6.8946 6.3052 9.3127
H 55 11.4404 12.2398 6.3024 6.2814 5.6799 8.5510
H 56 6.2605 7.2601 9.8262 7.1335 6.9183 6.6735
H 57 5.3793 6.3711 10.0763 7.2289 7.1005 6.3566
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 3.5715 0.0000
H 45 2.5702 4.9875 0.0000
H 46 2.7656 5.6117 0.7971 0.0000
H 47 7.2129 3.6421 8.3835 9.0855 0.0000
H 48 3.9156 7.4842 4.1207 3.4424 11.1221 0.0000
H 49 3.2522 6.7837 3.9640 3.4017 10.4050 0.8768
H 50 2.6957 6.2671 3.0901 2.5288 9.9086 1.2400
H 51 4.1619 1.8960 6.2389 6.7184 3.9332 7.7981
H 52 4.9889 2.6457 7.1135 7.5837 3.8071 8.5233
H 53 5.3208 2.3964 7.2235 7.7653 2.9309 9.0247
H 54 8.9832 5.7466 9.2495 10.0390 3.3663 12.7870
H 55 8.2881 5.2754 8.3460 9.1409 3.6317 12.0107
H 56 7.1954 7.7566 4.9164 5.3384 9.8234 8.6622
H 57 6.9642 8.0249 4.5109 4.7922 10.4088 7.9653
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 6.9857 6.6859 0.0000
H 52 7.6910 7.4467 0.8768 0.0000
H 53 8.2189 7.8974 1.2399 0.8768 0.0000
H 54 12.2165 11.5487 6.8348 6.9555 6.0989 0.0000
H 55 11.4834 10.7792 6.6066 6.8607 6.0467 1.0739
H 56 8.7334 7.8650 9.5750 10.3889 10.1091 8.8780
H 57 8.1249 7.2754 9.7659 10.6094 10.4143 9.7291
H 55 H 56 H 57
---------------------------------
H 55 0.0000
H 56 7.8041 0.0000
H 57 8.6574 1.0738 0.0000
ATOMIC CHARGES
S 1 0.0000000000
S 2 0.0000000000
S 3 0.0000000000
Na 4 0.0000000000
Na 5 0.0000000000
O 6 0.0000000000
O 7 -0.5000000000
O 8 -0.5000000000
O 9 0.0000000000
O 10 0.0000000000
O 11 0.0000000000
O 12 -1.0000000000
O 13 0.0000000000
N 14 0.0000000000
N 15 0.0000000000
N 16 0.0000000000
N 17 0.0000000000
N 18 0.0000000000
N 19 0.0000000000
N 20 0.0000000000
N 21 0.0000000000
C 22 0.0000000000
C 23 0.0000000000
C 24 0.0000000000
C 25 0.0000000000
C 26 0.0000000000
C 27 0.0000000000
C 28 0.0000000000
C 29 0.0000000000
C 30 0.0000000000
C 31 0.0000000000
C 32 0.0000000000
C 33 0.0000000000
C 34 0.0000000000
C 35 0.0000000000
C 36 0.0000000000
C 37 0.0000000000
C 38 0.0000000000
C 39 0.0000000000
H 40 0.0000000000
H 41 0.0000000000
H 42 0.0000000000
H 43 0.0000000000
H 44 0.0000000000
H 45 0.0000000000
H 46 0.0000000000
H 47 0.0000000000
H 48 0.0000000000
H 49 0.0000000000
H 50 0.0000000000
H 51 0.0000000000
H 52 0.0000000000
H 53 0.0000000000
H 54 0.0000000000
H 55 0.0000000000
H 56 0.0000000000
H 57 0.0000000000
BOND ANGLES
27 1 22 C3 S3 C3 119.999
1 22 23 S3 C3 C3 149.761
1 22 40 S3 C3 HC 74.881
22 1 27 C3 S3 C3 119.999
1 27 42 S3 C3 HC 159.993
1 27 43 S3 C3 HC 80.004
32 2 28 Car S3 C3 120.001
2 28 45 S3 C3 HC 159.999
2 28 46 S3 C3 HC 79.990
28 2 32 C3 S3 Car 120.001
36 3 34 Car S2 Car 107.994
3 34 47 S2 Car HC 125.997
34 3 36 Car S2 Car 107.994
39 10 16 C3 O2 N2 120.003
10 16 31 O2 N2 C2 120.003
16 10 39 N2 O2 C3 120.003
10 39 51 O2 C3 HC 89.998
10 39 52 O2 C3 HC 179.974
10 39 53 O2 C3 HC 90.002
57 13 56 HO O3 HO 119.997
56 13 57 HO O3 HO 119.997
24 14 22 C2 Nam C3 90.233
14 22 23 Nam C3 C3 90.239
14 22 40 Nam C3 HC 165.119
25 14 22 C2 Nam C3 120.001
14 22 23 Nam C3 C3 90.239
14 22 40 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 119.999
14 25 29 Nam C2 Cac 120.001
24 14 25 C2 Nam C2 149.766
14 25 26 Nam C2 C2 119.999
14 25 29 Nam C2 Cac 120.001
24 23 15 C2 C3 Nam 135.113
23 15 30 C3 Nam C2 120.005
23 15 44 C3 Nam HC 119.997
41 23 15 HC C3 Nam 67.563
23 15 30 C3 Nam C2 120.005
23 15 44 C3 Nam HC 119.997
44 15 30 HC Nam C2 119.998
15 30 31 Nam C2 C2 120.005
30 15 44 C2 Nam HC 119.998
32 17 20 Car Nar Nar 120.001
17 20 38 Nar Nar Car 119.998
35 17 20 C3 Nar Nar 119.998
17 20 38 Nar Nar Car 119.998
20 17 32 Nar Nar Car 120.001
35 17 32 C3 Nar Car 120.001
20 17 35 Nar Nar C3 119.998
17 35 48 Nar C3 HC 90.000
17 35 49 Nar C3 HC 179.974
17 35 50 Nar C3 HC 90.000
32 17 35 Car Nar C3 120.001
17 35 48 Nar C3 HC 90.000
17 35 49 Nar C3 HC 179.974
17 35 50 Nar C3 HC 90.000
36 18 33 Car Nar Car 108.001
18 33 34 Nar Car Car 107.996
33 18 36 Car Nar Car 108.001
37 19 32 Car Nar Car 120.001
32 19 37 Car Nar Car 120.001
19 37 38 Nar Car Car 120.001
54 21 36 HC Npl Car 119.993
55 21 36 HC Npl Car 120.003
36 21 54 Car Npl HC 119.993
55 21 54 HC Npl HC 120.004
36 21 55 Car Npl HC 120.003
54 21 55 HC Npl HC 120.004
40 22 23 HC C3 C3 74.880
22 23 15 C3 C3 Nam 135.125
22 23 24 C3 C3 C2 89.761
22 23 41 C3 C3 HC 67.562
23 22 40 C3 C3 HC 74.880
15 23 24 Nam C3 C2 135.113
41 23 24 HC C3 C2 157.323
15 23 41 Nam C3 HC 67.563
24 23 41 C2 C3 HC 157.323
29 25 26 Cac C2 C2 120.001
25 26 27 C2 C2 C3 120.001
25 26 28 C2 C2 C3 119.999
26 25 29 C2 C2 Cac 120.001
28 26 27 C3 C2 C3 120.001
26 27 42 C2 C3 HC 80.006
26 27 43 C2 C3 HC 159.996
27 26 28 C3 C2 C3 120.001
26 28 45 C2 C3 HC 80.000
26 28 46 C2 C3 HC 160.009
43 27 42 HC C3 HC 79.990
42 27 43 HC C3 HC 79.990
46 28 45 HC C3 HC 80.009
45 28 46 HC C3 HC 80.009
49 35 48 HC C3 HC 90.000
50 35 48 HC C3 HC 179.974
48 35 49 HC C3 HC 90.000
50 35 49 HC C3 HC 90.000
48 35 50 HC C3 HC 179.974
49 35 50 HC C3 HC 90.000
52 39 51 HC C3 HC 90.000
53 39 51 HC C3 HC 179.974
51 39 52 HC C3 HC 90.000
53 39 52 HC C3 HC 90.000
51 39 53 HC C3 HC 179.974
52 39 53 HC C3 HC 90.000
TORSION ANGLES
27 1 22 14 0.026
27 1 22 23 179.974
27 1 22 40 179.974
22 1 27 26 0.026
22 1 27 42 179.974
22 1 27 43 179.974
32 2 28 26 179.974
32 2 28 45 0.026
32 2 28 46 0.026
28 2 32 17 179.974
28 2 32 19 0.026
36 3 34 33 0.026
36 3 34 47 179.974
34 3 36 18 0.026
34 3 36 21 179.974
39 10 16 31 179.974
16 10 39 51 179.974
16 10 39 52 179.974
16 10 39 53 0.026
24 14 22 1 179.974
24 14 22 23 0.026
24 14 22 40 0.026
25 14 22 1 0.026
25 14 22 23 179.974
25 14 22 40 179.974
22 14 24 6 179.974
22 14 24 23 0.026
25 14 24 6 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
22 23 15 30 179.974
22 23 15 44 0.026
24 23 15 30 0.026
24 23 15 44 179.974
41 23 15 30 179.974
41 23 15 44 0.026
23 15 30 9 0.026
23 15 30 31 179.974
44 15 30 9 179.974
44 15 30 31 0.026
10 16 31 30 0.026
10 16 31 33 179.974
32 17 20 38 0.026
35 17 20 38 179.974
20 17 32 2 179.974
20 17 32 19 0.026
35 17 32 2 0.026
35 17 32 19 179.974
20 17 35 48 0.026
20 17 35 49 180.000
20 17 35 50 179.974
32 17 35 48 179.974
32 17 35 49 180.000
32 17 35 50 0.026
36 18 33 31 179.974
36 18 33 34 0.026
33 18 36 3 0.026
33 18 36 21 179.974
37 19 32 2 179.974
37 19 32 17 0.026
32 19 37 11 179.974
32 19 37 38 0.026
17 20 38 12 179.974
17 20 38 37 0.026
54 21 36 3 0.026
54 21 36 18 179.974
55 21 36 3 179.974
55 21 36 18 0.026
1 22 23 15 0.026
1 22 23 24 179.974
1 22 23 41 0.026
14 22 23 15 179.974
14 22 23 24 0.026
14 22 23 41 179.974
40 22 23 15 0.026
40 22 23 24 179.974
40 22 23 41 0.026
15 23 24 6 0.026
15 23 24 14 179.974
22 23 24 6 179.974
22 23 24 14 0.026
41 23 24 6 179.974
41 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 7 179.974
14 25 29 8 0.026
26 25 29 7 0.026
26 25 29 8 179.974
25 26 27 1 0.026
25 26 27 42 179.974
25 26 27 43 179.974
28 26 27 1 179.974
28 26 27 42 0.026
28 26 27 43 0.026
25 26 28 2 179.974
25 26 28 45 0.026
25 26 28 46 0.026
27 26 28 2 0.026
27 26 28 45 179.974
27 26 28 46 179.974
9 30 31 16 179.974
9 30 31 33 0.026
15 30 31 16 0.026
15 30 31 33 179.974
16 31 33 18 179.974
16 31 33 34 0.026
30 31 33 18 0.026
30 31 33 34 179.974
18 33 34 3 0.026
18 33 34 47 179.974
31 33 34 3 179.974
31 33 34 47 0.026
11 37 38 12 0.026
11 37 38 20 179.974
19 37 38 12 179.974
19 37 38 20 0.026
CHIRAL ATOMS
C 22 is chiral: clockwise
C 23 is chiral: clockwise
|