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N-Boc-N'-Cbz-L-lysine |
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ID: API-45644 CAS:2389-45-9 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)NC(CCCCNC(=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 2.6458 0.0000
O 3 4.0000 1.7320 0.0000
O 4 1.7321 1.0000 2.6457 0.0000
O 5 8.6603 7.2111 5.5678 7.9373 0.0000
O 6 7.9373 6.0828 4.3589 6.9282 1.7320 0.0000
N 7 1.7320 2.0000 2.6458 1.7321 6.9283 6.2450
N 8 6.9282 5.5678 4.0000 6.2450 1.7321 1.7321
C 9 3.4641 2.6457 2.0000 3.0000 5.1962 4.5826
C 10 4.3589 3.0000 1.7320 3.6055 4.3589 3.6056
C 11 2.6458 1.7320 1.7320 2.0000 6.0828 5.2915
C 12 5.1962 4.0000 2.6457 4.5826 3.4641 3.0000
C 13 6.0828 4.5826 3.0000 5.2915 2.6458 2.0000
C 14 1.0000 3.0000 4.5826 2.0000 9.5394 8.7178
C 15 3.0000 1.0000 1.0000 1.7320 6.2450 5.1962
C 16 1.0000 1.7321 3.0000 1.0001 7.8103 7.0000
C 17 2.0000 3.6056 5.2915 2.6458 10.4403 9.5394
C 18 1.4142 3.8982 5.3785 2.9094 10.0330 9.3484
C 19 1.4142 2.1918 3.8822 1.2393 9.1291 8.1614
C 20 7.8103 6.2450 4.5826 7.0000 1.0000 1.0000
C 21 9.5394 7.9373 6.2450 8.7178 1.0000 2.0000
C 22 10.3923 8.8882 7.2111 9.6437 1.7320 3.0000
C 23 11.2694 9.6437 7.9373 10.4403 2.6457 3.6055
C 24 10.4403 9.1652 7.5498 9.8489 2.0000 3.6055
C 25 12.1244 10.5830 8.8882 11.3578 3.4641 4.5826
C 26 11.3578 10.1489 8.5440 10.8167 3.0000 4.5826
C 27 12.1655 10.8167 9.1652 11.5326 3.6055 5.0000
H 28 3.8917 3.2657 2.5068 3.5889 4.8211 4.3998
H 29 3.1021 2.8113 2.5068 2.9561 5.6149 5.1245
H 30 4.0507 2.4267 1.1266 3.1102 4.8281 3.8981
H 31 4.8282 3.1671 1.6279 3.8982 4.0506 3.1102
H 32 2.6216 2.5045 2.5044 2.5343 6.0723 5.5156
H 33 5.6148 4.5875 3.2657 5.1245 3.1022 2.9562
H 34 4.8210 3.9399 2.8113 4.3997 3.8918 3.5889
H 35 5.7470 4.0630 2.4267 4.8263 3.1512 2.1943
H 36 6.5339 4.8385 3.1671 5.6193 2.4059 1.4332
H 37 1.8397 2.6200 3.1408 2.2901 6.9559 6.4222
H 38 1.0698 3.7041 5.0589 2.7584 9.5134 8.8937
H 39 1.9038 4.4769 5.9032 3.4981 10.3757 9.7704
H 40 1.9038 4.1762 5.7474 3.1763 10.5634 9.8213
H 41 2.0939 4.0751 5.7166 3.0875 10.7124 9.8908
H 42 2.6200 4.0601 5.7745 3.1408 11.0075 10.0650
H 43 2.0939 3.1879 4.9080 2.2884 10.1988 9.2164
H 44 1.9038 2.6549 4.3791 1.7777 9.7090 8.6990
H 45 1.9038 1.7907 3.5215 1.0063 8.9216 7.8606
H 46 1.0698 1.8244 3.4258 0.8248 8.5548 7.6363
H 47 6.9559 5.8193 4.3433 6.4222 1.8397 2.2901
H 48 3.1408 0.6200 1.8397 1.4157 7.4071 6.1648
H 49 9.1797 7.4664 5.7557 8.2784 1.0812 1.4332
H 50 9.9726 8.2567 6.5416 9.0740 1.5968 2.1944
H 51 11.3139 9.5668 7.8437 10.3992 2.8291 3.4849
H 52 9.9421 8.7718 7.1975 9.4183 1.7733 3.4849
H 53 12.6651 11.0591 9.3512 11.8551 4.0130 5.0104
H 54 11.4562 10.3790 8.8161 11.0047 3.3533 5.0104
H 55 12.7289 11.4195 9.7747 12.1254 4.2100 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 1.7321 3.4641 0.0000
C 10 2.6458 2.6457 1.0000 0.0000
C 11 1.0001 4.3589 1.0000 1.7320 0.0000
C 12 3.4641 1.7320 1.7320 1.0000 2.6457 0.0000
C 13 4.3589 1.0000 2.6457 1.7320 3.4641 1.0000
C 14 2.6457 7.8102 4.3589 5.1962 3.4641 6.0828
C 15 1.7321 4.5826 1.7320 2.0000 1.0000 3.0000
C 16 1.0000 6.0828 2.6458 3.4641 1.7321 4.3589
C 17 3.6055 8.7178 5.2915 6.0828 4.3589 7.0000
C 18 3.1196 8.3023 4.8440 5.7616 4.0576 6.5724
C 19 2.5036 7.4210 4.0664 4.7753 3.0880 5.7275
C 20 6.0828 1.0001 4.3589 3.4641 5.1962 2.6458
C 21 7.8103 2.6458 6.0828 5.1962 6.9282 4.3589
C 22 8.6603 3.4641 6.9282 6.0828 7.8102 5.1962
C 23 9.5394 4.3589 7.8102 6.9282 8.6602 6.0828
C 24 8.7178 3.6056 7.0000 6.2450 7.9373 5.2915
C 25 10.3923 5.1962 8.6602 7.8102 9.5394 6.9282
C 26 9.6437 4.5826 7.9373 7.2111 8.8882 6.2450
C 27 10.4403 5.2915 8.7178 7.9373 9.6437 7.0000
H 28 2.1829 3.1022 0.6200 1.0813 1.5967 1.4156
H 29 1.4155 3.8917 0.6200 1.5968 1.0812 2.1829
H 30 2.4060 3.1512 1.0813 0.6200 1.4156 1.5967
H 31 3.1513 2.4059 1.5968 0.6200 2.1829 1.0812
H 32 0.9341 4.3442 0.9341 1.9293 0.8500 2.6215
H 33 3.8917 1.4156 2.1828 1.5967 3.1512 0.6200
H 34 3.1021 2.1829 1.4155 1.0812 2.4059 0.6200
H 35 4.0507 1.5967 2.4059 1.4156 3.1022 1.0813
H 36 4.8282 1.0812 3.1512 2.1829 3.8917 1.5968
H 37 0.6200 5.2330 1.8397 2.8292 1.4158 3.5192
H 38 2.6488 7.7867 4.3461 5.2916 3.6234 6.0631
H 39 3.5256 8.6515 5.2189 6.1678 4.4985 6.9313
H 40 3.6354 8.8313 5.3674 6.2579 4.5353 7.0993
H 41 3.8024 8.9822 5.5256 6.3723 4.6403 7.2530
H 42 4.2100 9.2900 5.8809 6.6486 4.9340 7.5792
H 43 3.5086 8.4905 5.1222 5.8449 4.1517 6.7943
H 44 3.1229 8.0085 4.6776 5.3636 3.6933 6.3252
H 45 2.6112 7.2388 4.0016 4.6051 3.0021 5.5863
H 46 1.8848 6.8393 3.4584 4.1962 2.4901 5.1350
H 47 5.2330 0.6200 3.5191 2.8292 4.4726 1.8397
H 48 2.6200 5.8193 3.1407 3.3533 2.2900 4.3433
H 49 7.4597 2.4059 5.7469 4.8211 6.5469 4.0507
H 50 8.2506 3.1513 6.5339 5.6149 7.3422 4.8282
H 51 9.5919 4.4726 7.8742 6.9559 8.6824 6.1647
H 52 8.2283 3.2069 6.5241 5.8142 7.4796 4.8399
H 53 10.9336 5.7415 9.2024 8.3333 10.0650 7.4716
H 54 9.7593 4.8212 8.0774 7.4070 9.0479 6.4222
H 55 11.0075 5.8809 9.2900 8.5255 10.2247 7.5792
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 6.9282 0.0000
C 15 3.6055 3.6056 0.0000
C 16 5.1962 1.7320 2.0000 0.0000
C 17 7.8102 1.0000 4.3589 2.6457 0.0000
C 18 7.4785 1.0000 4.3814 2.3942 1.4142 0.0000
C 19 6.4863 1.0000 2.9671 1.5060 1.4142 2.0000
C 20 1.7321 8.6603 5.2915 6.9283 9.5394 9.2011
C 21 3.4641 10.3923 7.0000 8.6603 11.2694 10.9267
C 22 4.3589 11.2694 7.9373 9.5394 12.1655 11.7641
C 23 5.1962 12.1244 8.7178 10.3923 13.0000 12.6540
C 24 4.5826 11.3578 8.1854 9.6437 12.2882 11.7754
C 25 6.0828 13.0000 9.6437 11.2694 13.8925 13.4954
C 26 5.5678 12.2882 9.1652 10.5830 13.2288 12.6752
C 27 6.2450 13.0767 9.8489 11.3578 14.0000 13.5053
H 28 2.4059 4.8281 2.3451 3.1512 5.7858 5.2298
H 29 3.1512 4.0506 2.0295 2.4059 5.0192 4.4329
H 30 2.1828 4.8211 1.4332 3.1022 5.6637 5.4648
H 31 1.4155 5.6149 2.1944 3.8918 6.4608 6.2405
H 32 3.5668 3.5669 1.8500 1.9294 4.5357 3.9642
H 33 1.0813 6.5338 3.5889 4.8281 7.4737 6.9615
H 34 1.5968 5.7469 2.9561 4.0506 6.6942 6.1646
H 35 0.6200 6.5470 3.1102 4.8211 7.3958 7.1565
H 36 0.6200 7.3422 3.8982 5.6149 8.1928 7.9408
H 37 4.4726 2.8292 2.2901 1.4158 3.8242 3.1085
H 38 6.9909 1.1766 4.0596 2.0631 1.9038 0.6200
H 39 7.8644 1.6200 4.9033 2.9035 1.9038 0.6200
H 40 7.9845 1.1766 4.7624 2.8242 1.0698 0.6200
H 41 8.1043 1.1766 4.7546 2.9083 0.6200 1.0698
H 42 8.3704 1.6200 4.8708 3.2380 0.6200 1.9038
H 43 7.5557 1.1766 4.0203 2.5121 0.6200 1.9038
H 44 7.0637 1.1766 3.5055 2.1242 1.0698 2.0939
H 45 6.2770 1.6200 2.6845 1.6788 1.9038 2.6200
H 46 5.9174 1.1766 2.4675 0.8901 1.9038 2.0939
H 47 1.4158 7.8743 4.8212 6.1648 8.8105 8.2981
H 48 4.8212 3.3533 1.4158 2.2901 3.8242 4.3028
H 49 3.1022 10.0051 6.5507 8.2754 10.8598 10.5791
H 50 3.8918 10.8013 7.3456 9.0713 11.6570 11.3703
H 51 5.2330 12.1402 8.6686 10.4108 12.9909 12.7115
H 52 4.2029 10.8731 7.7823 9.1698 11.8154 11.2610
H 53 6.6018 13.5286 10.1333 11.7968 14.4099 14.0436
H 54 5.8193 12.4042 9.3864 10.7175 13.3598 12.7456
H 55 6.8428 13.6479 10.4482 11.9334 14.5775 14.0591
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 8.2061 0.0000
C 21 9.9302 1.7320 0.0000
C 22 10.8447 2.6457 1.0000 0.0000
C 23 11.6566 3.4641 1.7320 1.0000 0.0000
C 24 11.0155 3.0000 1.7320 1.0000 1.7320 0.0000
C 25 12.5649 4.3589 2.6457 1.7320 1.0000 2.0000
C 26 11.9725 4.0000 2.6457 1.7320 2.0000 1.0000
C 27 12.7125 4.5826 3.0000 2.0000 1.7320 1.7320
H 28 4.6120 4.0507 5.7470 6.5470 7.4597 6.5508
H 29 3.8942 4.8282 6.5339 7.3422 8.2506 7.3456
H 30 4.3154 3.8917 5.6148 6.5338 7.3421 6.7558
H 31 5.1097 3.1021 4.8210 5.7469 6.5469 5.9981
H 32 3.4250 5.2652 6.9801 7.8021 8.7018 7.8213
H 33 6.2385 2.4060 4.0507 4.8211 5.7470 4.8263
H 34 5.4820 3.1513 4.8282 5.6149 6.5339 5.6193
H 35 6.0424 2.1829 3.8917 4.8281 5.6148 5.1245
H 36 6.8380 1.4155 3.1021 4.0506 4.8210 4.3997
H 37 2.8890 6.1648 7.8743 8.6824 9.5919 8.6686
H 38 2.0939 8.7032 10.4220 11.2418 12.1445 11.2261
H 39 2.6200 9.5737 11.2898 12.1021 13.0102 12.0688
H 40 2.0939 9.7132 11.4428 12.2954 13.1730 12.3315
H 41 1.9038 9.8364 11.5684 12.4430 13.3004 12.5202
H 42 1.9038 10.0958 11.8231 12.7289 13.5516 12.8703
H 43 1.0698 9.2745 10.9973 11.9139 12.7227 12.0837
H 44 0.6200 8.7764 10.4954 11.4190 12.2180 11.6080
H 45 0.6200 7.9747 9.6845 10.6202 11.4010 10.8441
H 46 0.6200 7.6436 9.3719 10.2758 11.1014 10.4262
H 47 7.5598 1.4158 2.8292 3.5192 4.4726 3.4849
H 48 2.4442 6.4222 8.0774 9.0479 9.7593 9.3864
H 49 9.5018 1.4155 0.6200 1.5967 2.1829 2.3451
H 50 10.2983 2.1829 0.6200 1.0812 1.4155 2.0295
H 51 11.6270 3.5191 1.8396 1.4157 0.6200 2.2900
H 52 10.5659 2.7431 1.8397 1.4158 2.2901 0.6201
H 53 13.0700 4.8707 3.1407 2.2900 1.4158 2.6199
H 54 12.1358 4.3433 3.1408 2.2901 2.6200 1.4158
H 55 13.2993 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 1.7320 0.0000
C 27 1.0000 1.0000 0.0000
H 28 8.2754 7.4664 8.2784 0.0000
H 29 9.0713 8.2567 9.0740 0.7971 0.0000
H 30 8.2505 7.7334 8.4274 1.4516 1.6889 0.0000
H 31 7.4596 6.9829 7.6548 1.6889 2.2064 0.7971
H 32 9.5327 8.7363 9.5484 1.2707 0.4839 1.8798
H 33 6.5470 5.7557 6.5508 1.7320 2.5291 2.2064
H 34 7.3422 6.5416 7.3456 0.9350 1.7320 1.6888
H 35 6.5338 6.1177 6.7558 2.3122 2.9753 1.7320
H 36 5.7469 5.3983 5.9981 2.9753 3.6918 2.5291
H 37 10.4108 9.5669 10.3993 2.1355 1.3414 2.7170
H 38 12.9711 12.1155 12.9575 4.6960 3.8998 5.0389
H 39 13.8299 12.9482 13.8007 5.5552 4.7609 5.9138
H 40 14.0274 13.2403 14.0591 5.7808 4.9861 5.9250
H 41 14.1740 13.4445 14.2418 5.9787 5.1930 5.9956
H 42 14.4528 13.8161 14.5775 6.3861 5.6252 6.2097
H 43 13.6333 13.0390 13.7819 5.6547 4.9179 5.3831
H 44 13.1347 12.5692 13.2993 5.2285 4.5139 4.8852
H 45 12.3281 11.8150 12.5215 4.5837 3.9241 4.0942
H 46 12.0000 11.3783 12.1290 3.9966 3.2746 3.7616
H 47 5.2330 4.4187 5.2100 3.0690 3.8654 3.3946
H 48 10.7175 10.3790 11.0048 3.7574 3.3700 2.7467
H 49 3.1512 3.2657 3.5889 5.4611 6.2332 5.1961
H 50 2.4059 2.8113 2.9561 6.2332 7.0109 5.9932
H 51 1.4158 2.6199 2.2900 7.5657 8.3466 7.3281
H 52 2.6200 1.4158 2.2901 6.0507 6.8410 6.3492
H 53 0.6200 2.2900 1.4157 8.8336 9.6278 8.7549
H 54 2.2901 0.6201 1.4158 7.5765 8.3563 7.9536
H 55 1.4158 1.4158 0.6200 8.8382 9.6320 9.0238
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.5089 0.0000
H 33 1.6888 2.9992 0.0000
H 34 1.4515 2.2030 0.7971 0.0000
H 35 0.9350 3.3396 1.4516 1.6889 0.0000
H 36 1.7320 4.0835 1.6889 2.2064 0.7971 0.0000
H 37 3.3947 0.9072 3.8653 3.0690 4.2428 4.9904
H 38 5.7978 3.4427 6.4269 5.6303 6.6994 7.4745
H 39 6.6744 4.3098 7.2833 6.4878 7.5761 8.3507
H 40 6.7113 4.5107 7.5093 6.7136 7.6366 8.4270
H 41 6.7901 4.7108 7.6941 6.9037 7.7227 8.5182
H 42 7.0057 5.1424 8.0637 7.2885 7.9397 8.7362
H 43 6.1764 4.4409 7.2995 6.5369 7.1080 7.9028
H 44 5.6751 4.0450 6.8444 6.0929 6.6040 7.3970
H 45 4.8739 3.4814 6.1306 5.4048 5.7945 6.5825
H 46 4.5585 2.8050 5.6357 4.8734 5.4934 6.2904
H 47 2.7169 4.3385 1.3414 2.1356 2.0354 1.6620
H 48 3.4185 3.0936 4.9496 4.3562 4.2619 5.0067
H 49 4.3990 6.6627 3.8190 4.5664 3.4641 2.6670
H 50 5.1962 7.4456 4.5665 5.3283 4.2612 3.4641
H 51 6.5312 8.7841 5.8840 6.6547 5.5965 4.7998
H 52 5.6128 7.3205 4.3418 5.1263 4.7740 4.0920
H 53 7.9604 10.0848 7.1101 7.9028 7.0291 6.2361
H 54 7.2260 8.8393 5.8977 6.6669 6.3937 5.7092
H 55 8.2551 10.1089 7.1158 7.9079 7.3612 6.6082
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.5618 0.0000
H 39 3.4198 0.8768 0.0000
H 40 3.6785 1.2400 0.8768 0.0000
H 41 3.9264 1.6640 1.4142 0.5374 0.0000
H 42 4.4422 2.4531 2.2910 1.4142 0.8768 0.0000
H 43 3.8211 2.2910 2.4531 1.6640 1.2400 0.8768
H 44 3.4950 2.3532 2.6924 2.0000 1.6640 1.4142
H 45 3.0923 2.6924 3.2400 2.6924 2.4531 2.2910
H 46 2.2905 2.0000 2.6924 2.3532 2.2910 2.4531
H 47 5.1962 7.7575 8.6089 8.8492 9.0354 9.3975
H 48 3.2400 4.1741 4.9016 4.5138 4.3470 4.2100
H 49 7.5657 10.0928 10.9658 11.0788 11.1815 11.4017
H 50 8.3466 10.8800 11.7519 11.8727 11.9779 12.1985
H 51 9.6839 12.2201 13.0916 13.2137 13.3166 13.5286
H 52 8.1526 10.7033 11.5386 11.8250 12.0288 12.4042
H 53 10.9687 13.5264 14.3885 14.5688 14.7041 14.9637
H 54 9.6437 12.1734 12.9915 13.3221 13.5489 13.9554
H 55 10.9510 13.5053 14.3431 14.6182 14.8099 15.1584
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.5374 0.0000
H 45 1.4142 0.8768 0.0000
H 46 1.6640 1.2400 0.8768 0.0000
H 47 8.6243 8.1608 7.4260 6.9621 0.0000
H 48 3.3349 2.7990 1.9265 2.2098 6.1235 0.0000
H 49 10.5648 10.0552 9.2306 8.9572 2.7169 7.5765
H 50 11.3608 10.8505 10.0239 9.7543 3.3947 8.3563
H 51 12.6872 12.1740 11.3414 11.0876 4.6666 9.6437
H 52 11.6312 11.1650 10.4192 9.9693 3.0074 9.0240
H 53 14.1367 13.6329 12.8167 12.5126 5.8080 11.1707
H 54 13.1972 12.7400 12.0083 11.5333 4.5826 10.6404
H 55 14.3682 13.8890 13.1169 12.7125 5.7745 11.6144
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.7971 0.0000
H 51 2.1355 1.3413 0.0000
H 52 2.3980 2.2860 2.8059 0.0000
H 53 3.5955 2.8161 1.6200 3.2400 0.0000
H 54 3.7574 3.3700 3.2400 1.6200 2.8059 0.0000
H 55 4.2079 3.5650 2.8059 2.8059 1.6199 1.6200
H 55
-----------
H 55 0.0000
ATOMIC CHARGES
O 1 -0.4446593642
O 2 -0.4793262868
O 3 -0.2489128482
O 4 -0.2264479241
O 5 -0.4456351596
O 6 -0.2264761522
N 7 -0.2679032232
N 8 -0.2811147445
C 9 -0.0239539634
C 10 -0.0494463707
C 11 0.1230593557
C 12 -0.0372132889
C 13 0.0147188039
C 14 0.1067838305
C 15 0.3253548156
C 16 0.4014196699
C 17 -0.0253133903
C 18 -0.0253133903
C 19 -0.0253133903
C 20 0.4005844123
C 21 0.1191101860
C 22 -0.0102519686
C 23 -0.0553572466
C 24 -0.0553572466
C 25 -0.0613951753
C 26 -0.0613951753
C 27 -0.0617390150
H 28 0.0288426915
H 29 0.0288426915
H 30 0.0266466567
H 31 0.0266466567
H 32 0.0615185975
H 33 0.0280297161
H 34 0.0280297161
H 35 0.0462915107
H 36 0.0462915107
H 37 0.1528459563
H 38 0.0267782874
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 0.1519932488
H 48 0.2951129843
H 49 0.0749159985
H 50 0.0749159985
H 51 0.0621359049
H 52 0.0621359049
H 53 0.0617677771
H 54 0.0617677771
H 55 0.0617583660
BOND ANGLES
16 1 14 C2 O3 C3 120.001
1 14 17 O3 C3 C3 179.974
1 14 18 O3 C3 C3 90.000
1 14 19 O3 C3 C3 90.000
14 1 16 C3 O3 C2 120.001
48 2 15 HO O3 C2 120.002
15 2 48 C2 O3 HO 120.002
21 5 20 C3 O3 C2 120.001
20 5 21 C2 O3 C3 120.001
5 21 22 O3 C3 Car 120.001
5 21 49 O3 C3 HC 79.995
5 21 50 O3 C3 HC 160.002
16 7 11 C2 Nam C3 119.998
7 11 15 Nam C3 C2 120.001
7 11 32 Nam C3 HC 59.999
37 7 11 HC Nam C3 120.000
7 11 15 Nam C3 C2 120.001
7 11 32 Nam C3 HC 59.999
11 7 16 C3 Nam C2 119.998
37 7 16 HC Nam C2 120.002
11 7 37 C3 Nam HC 120.000
16 7 37 C2 Nam HC 120.002
20 8 13 C2 Nam C3 119.998
8 13 35 Nam C3 HC 159.996
8 13 36 Nam C3 HC 79.997
47 8 13 HC Nam C3 120.002
8 13 35 Nam C3 HC 159.996
8 13 36 Nam C3 HC 79.997
13 8 20 C3 Nam C2 119.998
47 8 20 HC Nam C2 120.000
13 8 47 C3 Nam HC 120.002
20 8 47 C2 Nam HC 120.000
11 9 10 C3 C3 C3 120.001
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 80.004
9 10 31 C3 C3 HC 160.002
28 9 10 HC C3 C3 80.004
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 80.004
9 10 31 C3 C3 HC 160.002
29 9 10 HC C3 C3 160.002
9 10 12 C3 C3 C3 120.001
9 10 30 C3 C3 HC 80.004
9 10 31 C3 C3 HC 160.002
10 9 11 C3 C3 C3 120.001
9 11 15 C3 C3 C2 120.001
9 11 32 C3 C3 HC 59.999
28 9 11 HC C3 C3 159.996
9 11 15 C3 C3 C2 120.001
9 11 32 C3 C3 HC 59.999
29 9 11 HC C3 C3 79.997
9 11 15 C3 C3 C2 120.001
9 11 32 C3 C3 HC 59.999
10 9 28 C3 C3 HC 80.004
11 9 28 C3 C3 HC 159.996
29 9 28 HC C3 HC 79.999
10 9 29 C3 C3 HC 160.002
11 9 29 C3 C3 HC 79.997
28 9 29 HC C3 HC 79.999
30 10 12 HC C3 C3 159.996
10 12 13 C3 C3 C3 120.001
10 12 33 C3 C3 HC 159.996
10 12 34 C3 C3 HC 79.997
31 10 12 HC C3 C3 79.997
10 12 13 C3 C3 C3 120.001
10 12 33 C3 C3 HC 159.996
10 12 34 C3 C3 HC 79.997
12 10 30 C3 C3 HC 159.996
31 10 30 HC C3 HC 79.999
12 10 31 C3 C3 HC 79.997
30 10 31 HC C3 HC 79.999
32 11 15 HC C3 C2 179.974
15 11 32 C2 C3 HC 179.974
33 12 13 HC C3 C3 80.004
12 13 35 C3 C3 HC 80.004
12 13 36 C3 C3 HC 160.002
34 12 13 HC C3 C3 160.002
12 13 35 C3 C3 HC 80.004
12 13 36 C3 C3 HC 160.002
13 12 33 C3 C3 HC 80.004
34 12 33 HC C3 HC 79.999
13 12 34 C3 C3 HC 160.002
33 12 34 HC C3 HC 79.999
36 13 35 HC C3 HC 79.999
35 13 36 HC C3 HC 79.999
18 14 17 C3 C3 C3 90.000
14 17 41 C3 C3 HC 90.000
14 17 42 C3 C3 HC 179.974
14 17 43 C3 C3 HC 90.000
19 14 17 C3 C3 C3 90.000
14 17 41 C3 C3 HC 90.000
14 17 42 C3 C3 HC 179.974
14 17 43 C3 C3 HC 90.000
17 14 18 C3 C3 C3 90.000
14 18 38 C3 C3 HC 90.000
14 18 39 C3 C3 HC 179.974
14 18 40 C3 C3 HC 90.000
19 14 18 C3 C3 C3 179.974
14 18 38 C3 C3 HC 90.000
14 18 39 C3 C3 HC 179.974
14 18 40 C3 C3 HC 90.000
17 14 19 C3 C3 C3 90.000
14 19 44 C3 C3 HC 90.000
14 19 45 C3 C3 HC 179.974
14 19 46 C3 C3 HC 90.000
18 14 19 C3 C3 C3 179.974
14 19 44 C3 C3 HC 90.000
14 19 45 C3 C3 HC 179.974
14 19 46 C3 C3 HC 90.000
42 17 41 HC C3 HC 90.000
43 17 41 HC C3 HC 179.974
41 17 42 HC C3 HC 90.000
43 17 42 HC C3 HC 90.000
41 17 43 HC C3 HC 179.974
42 17 43 HC C3 HC 90.000
39 18 38 HC C3 HC 90.000
40 18 38 HC C3 HC 179.974
38 18 39 HC C3 HC 90.000
40 18 39 HC C3 HC 90.000
38 18 40 HC C3 HC 179.974
39 18 40 HC C3 HC 90.000
45 19 44 HC C3 HC 90.000
46 19 44 HC C3 HC 179.974
44 19 45 HC C3 HC 90.000
46 19 45 HC C3 HC 90.000
44 19 46 HC C3 HC 179.974
45 19 46 HC C3 HC 90.000
49 21 22 HC C3 Car 160.004
21 22 23 C3 Car Car 120.001
21 22 24 C3 Car Car 120.001
50 21 22 HC C3 Car 79.997
21 22 23 C3 Car Car 120.001
21 22 24 C3 Car Car 120.001
22 21 49 Car C3 HC 160.004
50 21 49 HC C3 HC 80.007
22 21 50 Car C3 HC 79.997
49 21 50 HC C3 HC 80.007
24 22 23 Car Car Car 119.999
22 23 25 Car Car Car 120.001
22 23 51 Car Car HC 119.998
23 22 24 Car Car Car 119.999
22 24 26 Car Car Car 120.001
22 24 52 Car Car HC 120.002
51 23 25 HC Car Car 120.002
23 25 27 Car Car Car 120.001
23 25 53 Car Car HC 120.002
25 23 51 Car Car HC 120.002
52 24 26 HC Car Car 119.997
24 26 27 Car Car Car 120.001
24 26 54 Car Car HC 119.997
26 24 52 Car Car HC 119.997
53 25 27 HC Car Car 119.998
25 27 55 Car Car HC 120.001
27 25 53 Car Car HC 119.998
54 26 27 HC Car Car 120.002
26 27 55 Car Car HC 120.001
27 26 54 Car Car HC 120.002
TORSION ANGLES
16 1 14 17 180.000
16 1 14 18 179.974
16 1 14 19 0.026
14 1 16 4 0.026
14 1 16 7 179.974
48 2 15 3 0.026
48 2 15 11 179.974
21 5 20 6 0.026
21 5 20 8 179.974
20 5 21 22 179.974
20 5 21 49 0.026
20 5 21 50 0.026
16 7 11 9 179.974
16 7 11 15 0.026
16 7 11 32 179.974
37 7 11 9 0.026
37 7 11 15 179.974
37 7 11 32 0.026
11 7 16 1 179.974
11 7 16 4 0.026
37 7 16 1 0.026
37 7 16 4 179.974
20 8 13 12 179.974
20 8 13 35 0.026
20 8 13 36 0.026
47 8 13 12 0.026
47 8 13 35 179.974
47 8 13 36 179.974
13 8 20 5 179.974
13 8 20 6 0.026
47 8 20 5 0.026
47 8 20 6 179.974
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 7 179.974
10 9 11 15 0.026
10 9 11 32 179.974
28 9 11 7 0.026
28 9 11 15 179.974
28 9 11 32 0.026
29 9 11 7 0.026
29 9 11 15 179.974
29 9 11 32 0.026
9 10 12 13 179.974
9 10 12 33 0.026
9 10 12 34 0.026
30 10 12 13 0.026
30 10 12 33 179.974
30 10 12 34 179.974
31 10 12 13 0.026
31 10 12 33 179.974
31 10 12 34 179.974
7 11 15 2 0.026
7 11 15 3 179.974
9 11 15 2 179.974
9 11 15 3 0.026
32 11 15 2 0.026
32 11 15 3 179.974
10 12 13 8 179.974
10 12 13 35 0.026
10 12 13 36 0.026
33 12 13 8 0.026
33 12 13 35 179.974
33 12 13 36 179.974
34 12 13 8 0.026
34 12 13 35 179.974
34 12 13 36 179.974
1 14 17 41 180.000
1 14 17 42 180.000
1 14 17 43 180.000
18 14 17 41 0.026
18 14 17 42 180.000
18 14 17 43 179.974
19 14 17 41 179.974
19 14 17 42 180.000
19 14 17 43 0.026
1 14 18 38 0.026
1 14 18 39 180.000
1 14 18 40 179.974
17 14 18 38 179.974
17 14 18 39 180.000
17 14 18 40 0.026
19 14 18 38 180.000
19 14 18 39 180.000
19 14 18 40 180.000
1 14 19 44 179.974
1 14 19 45 180.000
1 14 19 46 0.026
17 14 19 44 0.026
17 14 19 45 180.000
17 14 19 46 179.974
18 14 19 44 180.000
18 14 19 45 180.000
18 14 19 46 180.000
5 21 22 23 179.974
5 21 22 24 0.026
49 21 22 23 0.026
49 21 22 24 179.974
50 21 22 23 0.026
50 21 22 24 179.974
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 11 is chiral: counterclockwise
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