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N-Cbz-N'-Boc-L-lysine |
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ID: API-45646 CAS:2389-60-8 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O ChemMol.com FORMULA: C19H28N2O6
MASS: 380.4354
EXACT MASS: 380.1947366
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 5.5677 0.0000
O 3 7.9373 4.3589 0.0000
O 4 7.2111 1.7321 3.6056 0.0000
O 5 1.7320 4.3589 7.5498 6.0828 0.0000
O 6 6.2450 3.6056 1.7321 3.6056 6.0000 0.0000
N 7 6.9282 2.6457 1.7320 2.0000 6.2450 1.7321
N 8 1.7320 4.0000 6.2450 5.5678 1.7320 4.5826
C 9 4.3589 1.7320 4.0000 3.0000 3.6056 2.6458
C 10 5.1962 2.0000 3.0000 2.6458 4.5826 1.7321
C 11 3.4641 2.6458 4.5826 4.0001 3.0000 3.0000
C 12 6.0828 1.7320 2.6457 1.7321 5.2915 2.0000
C 13 2.6457 3.0000 5.5678 4.5827 2.0000 4.0000
C 14 1.0000 6.2450 8.8882 7.9373 2.0000 7.2111
C 15 6.2450 1.0000 3.4641 1.0001 5.1962 3.0000
C 16 2.0000 7.0000 9.8489 8.7178 2.6457 8.1853
C 17 1.4142 6.9757 9.2302 8.6251 2.9093 7.5142
C 18 1.4142 5.5982 8.6489 7.3218 1.2393 7.0382
C 19 1.0000 4.5826 7.2111 6.2450 1.0000 5.5678
C 20 7.0000 3.4641 1.0000 3.0000 6.5574 1.0001
C 21 8.1853 5.1962 1.0001 4.5827 8.0000 2.0000
C 22 9.1651 6.0828 1.7321 5.2916 9.0000 3.0000
C 23 9.8489 6.2450 2.0000 5.1962 9.5394 3.6056
C 24 9.5394 6.9282 2.6458 6.2450 9.5394 3.6055
C 25 10.8167 7.2111 3.0000 6.0828 10.5357 4.5826
C 26 10.5357 7.8102 3.4641 7.0000 10.5357 4.5826
C 27 11.1355 7.9373 3.6056 6.9283 11.0000 5.0000
H 28 4.8282 1.1266 3.9399 2.4267 3.8982 2.8114
H 29 4.0507 1.6278 4.5875 3.1671 3.1102 3.2657
H 30 4.8210 2.5068 3.1671 3.2657 4.3997 1.6279
H 31 5.6148 2.5068 2.4267 2.8114 5.1245 1.1266
H 32 3.1021 3.2656 4.8385 4.5875 2.9560 3.1671
H 33 3.8917 2.8113 4.0630 3.9400 3.5889 2.4267
H 34 6.6486 1.8397 2.6008 1.2347 5.7745 2.3716
H 35 3.1512 2.4267 5.3983 4.0631 2.1944 3.9399
H 36 2.4059 3.1671 6.1177 4.8385 1.4332 4.5875
H 37 7.4716 2.8292 1.8396 1.7733 6.7056 2.2901
H 38 1.8397 4.3433 6.1257 5.8193 2.2900 4.4186
H 39 1.0698 5.1131 8.0404 6.8229 0.8248 6.4219
H 40 1.9038 5.2531 8.5561 6.9849 1.0063 7.0009
H 41 1.9038 6.1077 9.2590 7.8379 1.7777 7.6551
H 42 1.9038 7.3908 9.8041 9.0674 3.1762 8.0950
H 43 1.9038 7.4601 9.4891 9.0808 3.4980 7.7612
H 44 1.0698 6.5928 8.6626 8.2059 2.7583 6.9403
H 45 2.0939 6.6344 9.7038 8.3631 2.2883 8.0769
H 46 2.6200 7.4969 10.4482 9.2231 3.1407 8.7923
H 47 2.0939 7.3996 10.0303 9.1010 3.0874 8.3386
H 48 5.8193 0.6201 4.8708 1.8397 4.4727 4.2101
H 49 7.5715 4.8211 1.0813 4.3998 7.4204 1.4332
H 50 8.1849 5.6148 1.5968 5.1245 8.1307 2.1943
H 51 9.7100 5.8142 1.7732 4.6695 9.2965 3.4849
H 52 9.1959 6.9559 2.8292 6.4222 9.2965 3.4849
H 53 11.2554 7.4070 3.3533 6.1648 10.9007 5.0104
H 54 10.8150 8.3333 4.0130 7.5792 10.9007 5.0104
H 55 11.7484 8.5255 4.2101 7.4716 11.6200 5.6200
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 5.1962 0.0000
C 9 2.6457 2.6458 0.0000
C 10 1.7320 3.4641 1.0000 0.0000
C 11 3.4641 1.7320 1.0001 1.7321 0.0000
C 12 1.0000 4.3589 1.7320 1.0000 2.6458 0.0000
C 13 4.3589 1.0000 1.7321 2.6458 1.0000 3.4641
C 14 7.8102 2.6457 5.1962 6.0828 4.3589 6.9282
C 15 1.7320 4.5826 2.0000 1.7320 3.0000 1.0000
C 16 8.7178 3.6055 6.0828 7.0000 5.2915 7.8102
C 17 8.3023 3.1196 5.7616 6.5724 4.8439 7.4785
C 18 7.4210 2.5036 4.7753 5.7275 4.0664 6.4863
C 19 6.0828 1.0000 3.4641 4.3589 2.6457 5.1962
C 20 1.0000 5.2915 3.0000 2.0000 3.6056 1.7320
C 21 2.6458 6.5574 4.5826 3.6056 5.0000 3.4641
C 22 3.4641 7.5498 5.5678 4.5826 6.0000 4.3589
C 23 3.6055 8.1854 6.0000 5.0000 6.5574 4.5826
C 24 4.3589 8.0000 6.2450 5.2915 6.5574 5.1962
C 25 4.5826 9.1652 7.0000 6.0000 7.5498 5.5678
C 26 5.1962 9.0000 7.2111 6.2450 7.5498 6.0828
C 27 5.2915 9.5394 7.5498 6.5574 8.0000 6.2450
H 28 2.4059 3.1513 0.6200 1.0812 1.5969 1.4155
H 29 3.1512 2.4059 0.6200 1.5967 1.0813 2.1829
H 30 2.1829 3.1021 1.0812 0.6200 1.4155 1.5968
H 31 1.4156 3.8917 1.5967 0.6200 2.1829 1.0813
H 32 3.8917 1.4155 1.5968 2.1829 0.6199 3.1512
H 33 3.1022 2.1829 1.0813 1.4156 0.6200 2.4059
H 34 0.8743 4.9340 2.2900 1.6199 3.2380 0.6200
H 35 4.0506 1.5968 1.4155 2.4059 1.0812 3.1021
H 36 4.8281 1.0813 2.1829 3.1512 1.5967 3.8917
H 37 0.6200 5.7415 3.1407 2.2900 4.0130 1.4158
H 38 5.2330 0.6200 2.8292 3.5192 1.8396 4.4726
H 39 6.8393 1.8848 4.1962 5.1350 3.4584 5.9174
H 40 7.2388 2.6112 4.6051 5.5863 4.0016 6.2770
H 41 8.0085 3.1229 5.3636 6.3252 4.6776 7.0637
H 42 8.8313 3.6354 6.2579 7.0993 5.3673 7.9845
H 43 8.6515 3.5256 6.1678 6.9313 5.2188 7.8644
H 44 7.7867 2.6488 5.2916 6.0631 4.3461 6.9909
H 45 8.4905 3.5086 5.8449 6.7943 5.1222 7.5557
H 46 9.2900 4.2100 6.6486 7.5792 5.8808 8.3704
H 47 8.9822 3.8024 6.3723 7.2530 5.5256 8.1043
H 48 3.1408 4.3434 2.2901 2.6200 3.1409 2.2901
H 49 2.4059 5.9534 4.0630 3.1102 4.4225 3.1022
H 50 3.1512 6.6126 4.8385 3.8982 5.1441 3.8917
H 51 3.2069 8.0178 5.7153 4.7206 6.3470 4.2029
H 52 4.4726 7.7087 6.1257 5.2100 6.3470 5.2330
H 53 4.8212 9.5825 7.3297 6.3328 7.9350 5.8193
H 54 5.7415 9.3255 7.6540 6.7056 7.9350 6.6018
H 55 5.8809 10.1570 8.1661 7.1725 8.6200 6.8428
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.4641 0.0000
C 15 3.6056 7.0000 0.0000
C 16 4.3589 1.0000 7.8102 0.0000
C 17 4.0576 1.0000 7.6590 1.4142 0.0000
C 18 3.0880 1.0000 6.4296 1.4142 2.0000 0.0000
C 19 1.7320 1.7320 5.2915 2.6457 2.3942 1.5060
C 20 4.5826 7.9373 2.6457 8.8882 8.3184 7.6684
C 21 6.0000 9.1651 4.3589 10.1489 9.4055 9.0297
C 22 7.0000 10.1489 5.1962 11.1355 10.3665 10.0268
C 23 7.5498 10.8167 5.2915 11.7898 11.0994 10.6209
C 24 7.5498 10.5357 6.0828 11.5326 10.6645 10.5009
C 25 8.5440 11.7898 6.2450 12.7672 12.0497 11.6105
C 26 8.5440 11.5326 6.9282 12.5300 11.6504 11.5008
C 27 9.0000 12.1243 7.0000 13.1149 12.3071 12.0223
H 28 2.1830 5.6149 1.4331 6.4608 6.2405 5.1097
H 29 1.4156 4.8211 2.1943 5.6637 5.4647 4.3154
H 30 2.4059 5.7469 2.3451 6.6942 6.1646 5.4820
H 31 3.1512 6.5338 2.0295 7.4737 6.9615 6.2385
H 32 1.0812 4.0506 3.5888 5.0192 4.4329 3.8942
H 33 1.5967 4.8281 2.9561 5.7858 5.2298 4.6120
H 34 4.0130 7.4716 0.8743 8.3333 8.0515 6.9873
H 35 0.6200 3.8917 3.1102 4.7287 4.5641 3.3853
H 36 0.6200 3.1022 3.8981 3.9317 3.8094 2.5952
H 37 4.8708 8.3333 1.8397 9.2230 8.8570 7.9020
H 38 1.4157 2.8292 4.8212 3.8242 3.1085 2.8890
H 39 2.4900 1.1766 5.9080 1.9038 2.0939 0.6200
H 40 3.0021 1.6200 6.1314 1.9038 2.6200 0.6200
H 41 3.6933 1.1766 6.9673 1.0698 2.0939 0.6200
H 42 4.5352 1.1766 8.1157 1.0698 0.6200 2.0939
H 43 4.4984 1.6200 8.1027 1.9038 0.6200 2.6200
H 44 3.6233 1.1766 7.2266 1.9038 0.6200 2.0939
H 45 4.1517 1.1766 7.4843 0.6200 1.9038 1.0698
H 46 4.9340 1.6200 8.3333 0.6200 1.9038 1.9038
H 47 4.6402 1.1766 8.1703 0.6200 1.0698 1.9038
H 48 3.3533 6.4222 1.4158 7.1151 7.2096 5.7018
H 49 5.4215 8.5535 4.0507 9.5393 8.7865 8.4334
H 50 6.1381 9.1765 4.8281 10.1697 9.3515 9.1085
H 51 7.3256 10.6613 4.8399 11.6209 10.9970 10.4113
H 52 7.3256 10.1953 6.1647 11.1948 10.2763 10.2121
H 53 8.9210 12.2190 6.4222 13.1880 12.5130 12.0014
H 54 8.9210 11.8146 7.4716 12.8142 11.8846 11.8290
H 55 9.6200 12.7383 7.5792 13.7297 12.9123 12.6412
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.2450 0.0000
C 21 7.5498 1.7321 0.0000
C 22 8.5440 2.6458 1.0000 0.0000
C 23 9.1652 3.0000 1.7321 1.0001 0.0000
C 24 9.0000 3.4641 1.7320 1.0000 1.7321 0.0000
C 25 10.1489 4.0000 2.6458 1.7321 1.0000 2.0000
C 26 10.0000 4.3589 2.6457 1.7320 2.0000 1.0000
C 27 10.5357 4.5826 3.0000 2.0000 1.7321 1.7320
H 28 3.8918 2.9561 4.6339 5.5908 5.9239 6.3409
H 29 3.1022 3.5889 5.1957 6.1774 6.5860 6.8637
H 30 4.0506 2.1944 3.6167 4.6148 5.1441 5.2294
H 31 4.8281 1.4332 2.9898 3.9716 4.4225 4.6716
H 32 2.4059 3.8982 5.1441 6.1381 6.7707 6.6126
H 33 3.1512 3.1102 4.4225 5.4215 6.0148 5.9534
H 34 5.7415 1.8396 3.5192 4.3318 4.4186 5.2330
H 35 2.1829 4.3997 5.9239 6.9193 7.3967 7.5383
H 36 1.4156 5.1245 6.5860 7.5856 8.1090 8.1542
H 37 6.6018 1.4157 2.8292 3.5192 3.4849 4.4726
H 38 1.4158 5.2100 6.3470 7.3256 8.0178 7.7087
H 39 0.8901 7.0632 8.4119 9.4085 10.0084 9.8809
H 40 1.6788 7.5635 9.0007 10.0006 10.5455 10.5270
H 41 2.1242 8.2758 9.6478 10.6452 11.2342 11.1208
H 42 2.8242 8.8815 10.0004 10.9658 11.6876 11.2755
H 43 2.9035 8.6048 9.6040 10.5468 11.3156 10.7903
H 44 2.0631 7.7641 8.8141 9.7698 10.5148 10.0547
H 45 2.5121 8.7271 10.0616 11.0561 11.6689 11.5026
H 46 3.2380 9.4829 10.7603 11.7484 12.3953 12.1509
H 47 2.9083 9.0888 10.2729 11.2486 11.9418 11.5956
H 48 4.8213 4.0130 5.7415 6.6019 6.7056 7.4716
H 49 6.9482 1.4156 0.6200 1.5967 2.3451 2.1829
H 50 7.6120 2.1829 0.6199 1.0812 2.0295 1.4155
H 51 8.9813 2.7431 1.8397 1.4158 0.6200 2.2901
H 52 8.7066 3.5192 1.8396 1.4157 2.2901 0.6200
H 53 10.5567 4.3433 3.1408 2.2901 1.4158 2.6200
H 54 10.3240 4.8708 3.1407 2.2900 2.6200 1.4158
H 55 11.1537 5.1927 3.6200 2.6200 2.2901 2.2901
C 25 C 26 C 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.7321 0.0000
C 27 1.0001 1.0000 0.0000
H 28 6.9193 7.2796 7.5384 0.0000
H 29 7.5856 7.8279 8.1542 0.7971 0.0000
H 30 6.1381 6.2098 6.6126 1.4515 1.6888 0.0000
H 31 5.4216 5.6266 5.9534 1.6888 2.2063 0.7971
H 32 7.7497 7.6120 8.1307 2.2064 1.6888 1.7320
H 33 7.0009 6.9482 7.4204 1.6889 1.4515 0.9350
H 34 5.3763 6.0634 6.1257 1.8776 2.6726 2.2128
H 35 8.3962 8.5212 8.9132 1.7321 0.9350 2.3120
H 36 9.1061 9.1464 9.5849 2.5292 1.7320 2.9752
H 37 4.4186 5.2330 5.2100 2.8161 3.5955 2.7806
H 38 8.9813 8.7066 9.2965 3.3947 2.7169 3.0690
H 39 10.9967 10.8808 11.4035 4.5585 3.7616 4.8734
H 40 11.5415 11.5247 12.0005 4.8739 4.0942 5.4048
H 41 12.2249 12.1207 12.6412 5.6751 4.8851 6.0929
H 42 12.6428 12.2628 12.9123 6.7113 5.9249 6.7136
H 43 12.2492 11.7656 12.4594 6.6744 5.9137 6.4878
H 44 11.4595 11.0389 11.7033 5.7978 5.0388 5.6303
H 45 12.6555 12.5024 13.0475 6.1764 5.3831 6.5369
H 46 13.3748 13.1485 13.7297 7.0057 6.2096 7.2885
H 47 12.9076 12.5880 13.2111 6.7901 5.9955 6.9037
H 48 7.6540 8.3334 8.4158 1.7102 2.0750 3.1205
H 49 3.2657 3.1512 3.5889 4.1672 4.6813 3.0610
H 50 2.8113 2.4059 2.9560 4.9605 5.4581 3.8150
H 51 1.4158 2.6200 2.2901 5.5828 6.2810 4.9330
H 52 2.6200 1.4158 2.2900 6.2813 6.7454 5.0762
H 53 0.6200 2.2901 1.4158 7.2027 7.8993 6.5195
H 54 2.2901 0.6200 1.4157 7.7566 8.2734 6.6285
H 55 1.4158 1.4158 0.6200 8.1472 8.7691 7.2322
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.5291 0.0000
H 33 1.7320 0.7971 0.0000
H 34 1.6309 3.7599 3.0231 0.0000
H 35 2.9752 1.4514 1.6888 3.6062 0.0000
H 36 3.6917 1.6888 2.2063 4.4026 0.7971 0.0000
H 37 2.0285 4.4690 3.6870 1.0000 4.5177 5.3074
H 38 3.8653 1.3414 2.1355 5.0728 2.0354 1.6620
H 39 5.6357 3.2746 3.9966 6.4329 2.8269 2.0303
H 40 6.1306 3.9241 4.5837 6.7443 3.1906 2.4390
H 41 6.8444 4.5139 5.2285 7.5519 3.9621 3.1807
H 42 7.5093 4.9861 5.7808 8.5460 5.0069 4.2301
H 43 7.2833 4.7609 5.5552 8.4505 5.0359 4.3066
H 44 6.4269 3.8998 4.6960 7.5754 4.1667 3.4494
H 45 7.2995 4.9179 5.6547 8.0540 4.4543 3.6650
H 46 8.0637 5.6252 6.3861 8.8822 5.2763 4.4811
H 47 7.6941 5.1930 5.9787 8.6481 5.0646 4.2724
H 48 3.1205 3.7574 3.3700 2.2901 2.7467 3.4185
H 49 2.4902 4.5426 3.8348 3.2552 5.3730 6.0150
H 50 3.2787 5.2154 4.5426 4.0148 6.1230 6.7407
H 51 4.1751 6.6117 5.8353 3.9755 7.1265 7.8633
H 52 4.5936 6.3474 5.7325 5.3420 7.3630 7.9386
H 53 5.7762 8.1697 7.4056 5.5678 8.7383 9.4678
H 54 6.0856 7.9573 7.3249 6.6131 8.9322 9.5304
H 55 6.5700 8.7490 8.0402 6.7056 9.5319 10.2048
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 5.8080 0.0000
H 39 7.3323 2.2905 0.0000
H 40 7.6880 3.0923 0.8768 0.0000
H 41 8.4789 3.4950 1.2400 0.8768 0.0000
H 42 9.3752 3.6785 2.3532 2.6924 2.0000 0.0000
H 43 9.2213 3.4198 2.6924 3.2400 2.6924 0.8768
H 44 8.3526 2.5618 2.0000 2.6924 2.3532 1.2400
H 45 8.9715 3.8211 1.6640 1.4142 0.5374 1.6640
H 46 9.7853 4.4422 2.4531 2.2910 1.4142 1.4142
H 47 9.5084 3.9264 2.2910 2.4531 1.6640 0.5374
H 48 3.2380 4.7432 5.2630 5.3009 6.1718 7.5868
H 49 2.7169 5.7325 7.8147 8.4180 9.0523 9.3822
H 50 3.3946 6.3474 8.4886 9.1213 9.7285 9.9564
H 51 3.0074 7.8954 9.8053 10.3020 11.0188 11.5739
H 52 4.6666 7.3800 9.5935 10.2714 10.8308 10.8914
H 53 4.5826 9.4273 11.3919 11.9068 12.6120 13.0997
H 54 5.8080 9.0000 11.2101 11.8803 12.4481 12.5009
H 55 5.7745 9.9098 12.0223 12.6205 13.2602 13.5189
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 2.4531 2.2910 0.0000
H 46 2.2910 2.4531 0.8768 0.0000
H 47 1.4142 1.6640 1.2400 0.8768 0.0000
H 48 7.7226 6.8679 6.7063 7.5792 7.5528 0.0000
H 49 8.9840 8.1945 9.4603 10.1518 9.6575 5.3920
H 50 9.5114 8.7488 10.1201 10.7862 10.2566 6.1817
H 51 11.2448 10.4251 11.4691 12.2190 11.8032 6.2450
H 52 10.3747 9.6619 11.1938 11.8146 11.2302 7.5229
H 53 12.7313 11.9296 13.0546 13.7911 13.3490 7.8144
H 54 11.9698 11.2687 12.8133 13.4340 12.8451 8.8689
H 55 13.0576 12.3071 13.6653 14.3449 13.8216 8.9941
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.7971 0.0000
H 51 2.3980 2.2859 0.0000
H 52 2.1355 1.3414 2.8059 0.0000
H 53 3.7574 3.3700 1.6200 3.2400 0.0000
H 54 3.5955 2.8161 3.2400 1.6200 2.8059 0.0000
H 55 4.2079 3.5650 2.8059 2.8059 1.6200 1.6199
H 55
-----------
H 55 0.0000
ATOMIC CHARGES
O 1 -0.4446714338
O 2 -0.4793262868
O 3 -0.4456230906
O 4 -0.2489128482
O 5 -0.2264673970
O 6 -0.2264566802
N 7 -0.2679099740
N 8 -0.2811079935
C 9 -0.0494463707
C 10 -0.0239539639
C 11 -0.0372132884
C 12 0.1230592470
C 13 0.0147189124
C 14 0.1067836304
C 15 0.3253548151
C 16 -0.0253133911
C 17 -0.0253133911
C 18 -0.0253133911
C 19 0.4007690077
C 20 0.4012350764
C 21 0.1191103861
C 22 -0.0102519678
C 23 -0.0553572466
C 24 -0.0553572466
C 25 -0.0613951753
C 26 -0.0613951753
C 27 -0.0617390150
H 28 0.0266466567
H 29 0.0266466567
H 30 0.0288426915
H 31 0.0288426915
H 32 0.0280297161
H 33 0.0280297161
H 34 0.0615185970
H 35 0.0462915112
H 36 0.0462915112
H 37 0.1528458513
H 38 0.1519933534
H 39 0.0267782874
H 40 0.0267782874
H 41 0.0267782874
H 42 0.0267782874
H 43 0.0267782874
H 44 0.0267782874
H 45 0.0267782874
H 46 0.0267782874
H 47 0.0267782874
H 48 0.2951129843
H 49 0.0749159993
H 50 0.0749159993
H 51 0.0621359049
H 52 0.0621359049
H 53 0.0617677771
H 54 0.0617677771
H 55 0.0617583660
BOND ANGLES
19 1 14 C2 O3 C3 120.001
1 14 16 O3 C3 C3 179.974
1 14 17 O3 C3 C3 90.000
1 14 18 O3 C3 C3 90.000
14 1 19 C3 O3 C2 120.001
48 2 15 HO O3 C2 119.997
15 2 48 C2 O3 HO 119.997
21 3 20 C3 O3 C2 119.998
20 3 21 C2 O3 C3 119.998
3 21 22 O3 C3 Car 119.998
3 21 49 O3 C3 HC 79.998
3 21 50 O3 C3 HC 160.007
15 12 7 C2 C3 Nam 120.001
12 7 20 C3 Nam C2 120.001
12 7 37 C3 Nam HC 120.002
34 12 7 HC C3 Nam 59.998
12 7 20 C3 Nam C2 120.001
12 7 37 C3 Nam HC 120.002
37 7 20 HC Nam C2 119.998
20 7 37 C2 Nam HC 119.998
19 8 13 C2 Nam C3 120.001
8 13 35 Nam C3 HC 160.002
8 13 36 Nam C3 HC 80.004
38 8 13 HC Nam C3 119.998
8 13 35 Nam C3 HC 160.002
8 13 36 Nam C3 HC 80.004
13 8 19 C3 Nam C2 120.001
38 8 19 HC Nam C2 120.002
13 8 38 C3 Nam HC 119.998
19 8 38 C2 Nam HC 120.002
11 9 10 C3 C3 C3 119.998
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 79.997
9 10 31 C3 C3 HC 159.996
28 9 10 HC C3 C3 79.997
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 79.997
9 10 31 C3 C3 HC 159.996
29 9 10 HC C3 C3 160.004
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 79.997
9 10 31 C3 C3 HC 159.996
10 9 11 C3 C3 C3 119.998
9 11 13 C3 C3 C3 119.998
9 11 32 C3 C3 HC 160.007
9 11 33 C3 C3 HC 79.998
28 9 11 HC C3 C3 160.005
9 11 13 C3 C3 C3 119.998
9 11 32 C3 C3 HC 160.007
9 11 33 C3 C3 HC 79.998
29 9 11 HC C3 C3 79.998
9 11 13 C3 C3 C3 119.998
9 11 32 C3 C3 HC 160.007
9 11 33 C3 C3 HC 79.998
10 9 28 C3 C3 HC 79.997
11 9 28 C3 C3 HC 160.005
29 9 28 HC C3 HC 80.007
10 9 29 C3 C3 HC 160.004
11 9 29 C3 C3 HC 79.998
28 9 29 HC C3 HC 80.007
30 10 12 HC C3 C3 160.002
10 12 7 C3 C3 Nam 120.001
10 12 15 C3 C3 C2 119.999
10 12 34 C3 C3 HC 179.974
31 10 12 HC C3 C3 80.004
10 12 7 C3 C3 Nam 120.001
10 12 15 C3 C3 C2 119.999
10 12 34 C3 C3 HC 179.974
12 10 30 C3 C3 HC 160.002
31 10 30 HC C3 HC 79.999
12 10 31 C3 C3 HC 80.004
30 10 31 HC C3 HC 79.999
32 11 13 HC C3 C3 79.995
11 13 35 C3 C3 HC 79.997
11 13 36 C3 C3 HC 159.996
33 11 13 HC C3 C3 160.004
11 13 35 C3 C3 HC 79.997
11 13 36 C3 C3 HC 159.996
13 11 32 C3 C3 HC 79.995
33 11 32 HC C3 HC 80.009
13 11 33 C3 C3 HC 160.004
32 11 33 HC C3 HC 80.009
7 12 15 Nam C3 C2 120.001
34 12 15 HC C3 C2 60.002
7 12 34 Nam C3 HC 59.998
15 12 34 C2 C3 HC 60.002
36 13 35 HC C3 HC 79.999
35 13 36 HC C3 HC 79.999
17 14 16 C3 C3 C3 90.000
14 16 45 C3 C3 HC 90.000
14 16 46 C3 C3 HC 179.974
14 16 47 C3 C3 HC 90.000
18 14 16 C3 C3 C3 90.000
14 16 45 C3 C3 HC 90.000
14 16 46 C3 C3 HC 179.974
14 16 47 C3 C3 HC 90.000
16 14 17 C3 C3 C3 90.000
14 17 42 C3 C3 HC 90.000
14 17 43 C3 C3 HC 179.974
14 17 44 C3 C3 HC 90.000
18 14 17 C3 C3 C3 179.974
14 17 42 C3 C3 HC 90.000
14 17 43 C3 C3 HC 179.974
14 17 44 C3 C3 HC 90.000
16 14 18 C3 C3 C3 90.000
14 18 39 C3 C3 HC 90.000
14 18 40 C3 C3 HC 179.974
14 18 41 C3 C3 HC 90.000
17 14 18 C3 C3 C3 179.974
14 18 39 C3 C3 HC 90.000
14 18 40 C3 C3 HC 179.974
14 18 41 C3 C3 HC 90.000
46 16 45 HC C3 HC 90.000
47 16 45 HC C3 HC 179.974
45 16 46 HC C3 HC 90.000
47 16 46 HC C3 HC 90.000
45 16 47 HC C3 HC 179.974
46 16 47 HC C3 HC 90.000
43 17 42 HC C3 HC 90.000
44 17 42 HC C3 HC 179.974
42 17 43 HC C3 HC 90.000
44 17 43 HC C3 HC 90.000
42 17 44 HC C3 HC 179.974
43 17 44 HC C3 HC 90.000
40 18 39 HC C3 HC 90.000
41 18 39 HC C3 HC 179.974
39 18 40 HC C3 HC 90.000
41 18 40 HC C3 HC 90.000
39 18 41 HC C3 HC 179.974
40 18 41 HC C3 HC 90.000
49 21 22 HC C3 Car 160.004
21 22 23 C3 Car Car 119.998
21 22 24 C3 Car Car 120.001
50 21 22 HC C3 Car 79.995
21 22 23 C3 Car Car 119.998
21 22 24 C3 Car Car 120.001
22 21 49 Car C3 HC 160.004
50 21 49 HC C3 HC 80.009
22 21 50 Car C3 HC 79.995
49 21 50 HC C3 HC 80.009
24 22 23 Car Car Car 120.001
22 23 25 Car Car Car 119.998
22 23 51 Car Car HC 120.000
23 22 24 Car Car Car 120.001
22 24 26 Car Car Car 120.001
22 24 52 Car Car HC 119.998
51 23 25 HC Car Car 120.002
23 25 27 Car Car Car 119.998
23 25 53 Car Car HC 120.002
25 23 51 Car Car HC 120.002
52 24 26 HC Car Car 120.002
24 26 27 Car Car Car 120.001
24 26 54 Car Car HC 120.002
26 24 52 Car Car HC 120.002
53 25 27 HC Car Car 120.000
25 27 55 Car Car HC 119.998
27 25 53 Car Car HC 120.000
54 26 27 HC Car Car 119.998
26 27 55 Car Car HC 120.001
27 26 54 Car Car HC 119.998
TORSION ANGLES
19 1 14 16 180.000
19 1 14 17 179.974
19 1 14 18 0.026
14 1 19 5 0.026
14 1 19 8 179.974
48 2 15 4 0.026
48 2 15 12 179.974
21 3 20 6 0.026
21 3 20 7 179.974
20 3 21 22 179.974
20 3 21 49 0.026
20 3 21 50 0.026
10 12 7 20 0.026
10 12 7 37 179.974
15 12 7 20 179.974
15 12 7 37 0.026
34 12 7 20 179.974
34 12 7 37 0.026
12 7 20 3 179.974
12 7 20 6 0.026
37 7 20 3 0.026
37 7 20 6 179.974
19 8 13 11 179.974
19 8 13 35 0.026
19 8 13 36 0.026
38 8 13 11 0.026
38 8 13 35 179.974
38 8 13 36 179.974
13 8 19 1 179.974
13 8 19 5 0.026
38 8 19 1 0.026
38 8 19 5 179.974
11 9 10 12 179.974
11 9 10 30 0.026
11 9 10 31 0.026
28 9 10 12 0.026
28 9 10 30 179.974
28 9 10 31 179.974
29 9 10 12 0.026
29 9 10 30 179.974
29 9 10 31 179.974
10 9 11 13 179.974
10 9 11 32 0.026
10 9 11 33 0.026
28 9 11 13 0.026
28 9 11 32 179.974
28 9 11 33 179.974
29 9 11 13 0.026
29 9 11 32 179.974
29 9 11 33 179.974
9 10 12 7 179.974
9 10 12 15 0.026
9 10 12 34 179.974
30 10 12 7 0.026
30 10 12 15 179.974
30 10 12 34 0.026
31 10 12 7 0.026
31 10 12 15 179.974
31 10 12 34 0.026
9 11 13 8 179.974
9 11 13 35 0.026
9 11 13 36 0.026
32 11 13 8 0.026
32 11 13 35 179.974
32 11 13 36 179.974
33 11 13 8 0.026
33 11 13 35 179.974
33 11 13 36 179.974
7 12 15 2 179.974
7 12 15 4 0.026
10 12 15 2 0.026
10 12 15 4 179.974
34 12 15 2 179.974
34 12 15 4 0.026
1 14 16 45 180.000
1 14 16 46 180.000
1 14 16 47 180.000
17 14 16 45 179.974
17 14 16 46 180.000
17 14 16 47 0.026
18 14 16 45 0.026
18 14 16 46 180.000
18 14 16 47 179.974
1 14 17 42 179.974
1 14 17 43 180.000
1 14 17 44 0.026
16 14 17 42 0.026
16 14 17 43 180.000
16 14 17 44 179.974
18 14 17 42 180.000
18 14 17 43 180.000
18 14 17 44 180.000
1 14 18 39 0.026
1 14 18 40 180.000
1 14 18 41 179.974
16 14 18 39 179.974
16 14 18 40 180.000
16 14 18 41 0.026
17 14 18 39 180.000
17 14 18 40 180.000
17 14 18 41 180.000
3 21 22 23 0.026
3 21 22 24 179.974
49 21 22 23 179.974
49 21 22 24 0.026
50 21 22 23 179.974
50 21 22 24 0.026
21 22 23 25 179.974
21 22 23 51 0.026
24 22 23 25 0.026
24 22 23 51 179.974
21 22 24 26 179.974
21 22 24 52 0.026
23 22 24 26 0.026
23 22 24 52 179.974
22 23 25 27 0.026
22 23 25 53 179.974
51 23 25 27 179.974
51 23 25 53 0.026
22 24 26 27 0.026
22 24 26 54 179.974
52 24 26 27 179.974
52 24 26 54 0.026
23 25 27 26 0.026
23 25 27 55 179.974
53 25 27 26 179.974
53 25 27 55 0.026
24 26 27 25 0.026
24 26 27 55 179.974
54 26 27 25 179.974
54 26 27 55 0.026
CHIRAL ATOMS
C 12 is chiral: clockwise
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