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Ne-Boc-L-lysine |
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ID: API-45696 CAS:2418-95-3 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)C(N)CCC[C@H](N)C(=O)O ChemMol.com FORMULA: C11H22N2O4
MASS: 246.3034
EXACT MASS: 246.1579572
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 N 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7321 0.0000
O 3 6.2450 6.9282 0.0000
O 4 5.1962 6.2450 1.7321 0.0000
N 5 2.6458 2.0000 5.2915 5.0000 0.0000
N 6 5.0001 5.2915 2.0000 2.6458 3.4641 0.0000
C 7 2.0000 2.6457 4.3589 3.6055 1.7320 3.0000
C 8 3.0000 3.4641 3.4641 3.0000 2.0000 2.0000
C 9 1.7321 1.7320 5.1962 4.5826 1.0000 3.6056
C 10 3.6056 4.3589 2.6458 2.0000 3.0000 1.7321
C 11 1.0000 2.0000 7.2111 6.0828 3.4641 6.0000
C 12 4.5826 5.1961 1.7321 1.7320 3.6055 1.0001
C 13 1.0001 1.0000 6.0828 5.2915 1.7320 4.5826
C 14 2.0000 2.6458 8.1854 7.0000 4.3589 7.0000
C 15 1.4142 2.9093 7.0382 5.7275 4.0576 6.0828
C 16 1.4142 1.2394 7.5143 6.5724 3.0880 6.0828
C 17 5.2915 6.0827 1.0001 1.0000 4.5826 1.7321
H 18 2.1943 3.1512 4.0507 3.1102 2.3451 2.9562
H 19 1.4332 2.4059 4.8282 3.8982 2.0295 3.5889
H 20 2.9562 3.1022 3.8917 3.5889 1.4332 2.1943
H 21 3.5889 3.8917 3.1021 2.9561 2.1944 1.4332
H 22 1.8397 1.2346 5.7415 5.1927 0.8743 4.0601
H 23 3.8982 4.8281 2.4059 1.4332 3.5889 2.0295
H 24 3.1102 4.0506 3.1513 2.1944 2.9561 2.3452
H 25 5.1928 5.7415 1.2347 1.8397 4.0601 0.8743
H 26 2.0939 3.0874 8.0770 6.7943 4.6402 7.0274
H 27 2.6199 3.1408 8.7923 7.5792 4.9339 7.6200
H 28 2.0938 2.2884 8.3386 7.2530 4.1517 7.0274
H 29 1.0698 2.7584 6.4219 5.1350 3.6234 5.4722
H 30 1.9038 3.4981 7.0009 5.5863 4.4985 6.2149
H 31 1.9037 3.1762 7.6551 6.3252 4.5352 6.6951
H 32 1.9037 1.7777 8.0950 7.0993 3.6932 6.6951
H 33 1.9038 1.0063 7.7613 6.9313 3.0021 6.2149
H 34 1.0697 0.8249 6.9404 6.0630 2.4901 5.4722
H 35 3.1409 2.6200 4.8399 4.7206 0.6201 2.9435
H 36 2.8292 1.7732 5.8809 5.6200 0.6200 4.0131
H 37 5.6200 5.8808 1.7732 2.8292 4.0130 0.6200
H 38 4.7207 4.8399 2.6200 3.1408 2.9436 0.6200
H 39 6.7056 7.4716 0.6200 1.8397 5.8809 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7320 1.0000 2.6457 0.0000
C 11 3.0000 4.0000 2.6458 4.5826 0.0000
C 12 2.6457 1.7320 3.4641 1.0000 5.5677 0.0000
C 13 1.7320 2.6457 1.0000 3.4641 1.7321 4.3589
C 14 4.0000 5.0000 3.6055 5.5677 1.0000 6.5574
C 15 3.1623 4.1231 3.1196 4.5020 1.0000 5.5016
C 16 3.1623 4.1231 2.5036 4.8715 1.0000 5.8079
C 17 3.4641 2.6457 4.3589 1.7320 6.2450 1.0000
H 18 0.6200 1.0813 1.5967 1.4156 3.1671 2.4059
H 19 0.6200 1.5968 1.0812 2.1829 2.4267 3.1512
H 20 1.0813 0.6200 1.4156 1.5967 3.9400 2.1828
H 21 1.5968 0.6200 2.1829 1.0812 4.5875 1.4155
H 22 1.6200 2.2901 0.6200 3.2380 2.6009 4.0130
H 23 2.1829 1.5967 3.1512 0.6200 4.8385 1.0812
H 24 1.4155 1.0812 2.4059 0.6200 4.0630 1.5968
H 25 3.2380 2.2901 4.0130 1.6200 6.1810 0.6201
H 26 4.0478 5.0383 3.8024 5.5055 1.1766 6.5046
H 27 4.6200 5.6199 4.2100 6.1809 1.6199 7.1724
H 28 4.0477 5.0383 3.5086 5.6972 1.1766 6.6676
H 29 2.5816 3.5249 2.6489 3.8824 1.1766 4.8819
H 30 3.4095 4.3156 3.5257 4.5627 1.6200 5.5514
H 31 3.7556 4.7270 3.6354 5.1217 1.1766 6.1214
H 32 3.7556 4.7269 3.1229 5.4494 1.1766 6.3981
H 33 3.4095 4.3156 2.6113 5.1411 1.6200 6.0358
H 34 2.5816 3.5248 1.8848 4.3054 1.1766 5.2246
H 35 1.8397 1.7733 1.4158 2.7431 4.0131 3.2069
H 36 2.2901 2.6200 1.4158 3.6200 3.5191 4.2100
H 37 3.6200 2.6200 4.2100 2.2901 6.6200 1.4158
H 38 2.7431 1.7733 3.2069 1.8397 5.7153 1.4158
H 39 4.8708 4.0131 5.7415 3.1408 7.6541 2.2901
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 2.6458 0.0000
C 15 2.3942 1.4142 0.0000
C 16 1.5060 1.4142 2.0000 0.0000
C 17 5.1961 7.2111 6.0445 6.5927 0.0000
H 18 2.1828 4.1527 3.1320 3.5002 3.1022 0.0000
H 19 1.4155 3.4239 2.5426 2.7042 3.8917 0.7971
H 20 2.4059 4.9303 4.2124 3.9118 3.1512 1.4516
H 21 3.1512 5.5866 4.7402 4.6499 2.4059 1.6889
H 22 0.8743 3.4849 3.2512 2.2268 4.9340 2.2128
H 23 3.8917 5.7988 4.6323 5.2311 1.4155 1.7321
H 24 3.1021 5.0341 3.9181 4.4344 2.1829 0.9350
H 25 4.9340 7.1725 6.1215 6.3982 0.8743 3.0232
H 26 2.9083 0.6200 1.0698 1.9037 7.0878 4.1076
H 27 3.2380 0.6200 1.9037 1.9037 7.8143 4.7669
H 28 2.5121 0.6200 1.9037 1.0697 7.3845 4.2880
H 29 2.0632 1.9037 0.6200 2.0939 5.4296 2.5180
H 30 2.9036 1.9038 0.6201 2.6200 6.0010 3.2675
H 31 2.8243 1.0697 0.6200 2.0938 6.6603 3.7479
H 32 2.1242 1.0698 2.0939 0.6200 7.1615 4.0607
H 33 1.6789 1.9038 2.6200 0.6201 6.8729 3.8253
H 34 0.8902 1.9037 2.0938 0.6200 6.0339 2.9635
H 35 2.2901 4.9340 4.5353 3.6933 4.2029 2.3981
H 36 1.8396 4.3318 4.2335 2.9743 5.1927 2.9097
H 37 5.1927 7.6200 6.6951 6.6951 1.8397 3.5651
H 38 4.2029 6.7115 5.8940 5.7088 2.2901 2.8259
H 39 6.6018 8.6142 7.4194 8.0077 1.4158 4.5178
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6889 0.0000
H 21 2.2064 0.7971 0.0000
H 22 1.6309 1.8777 2.6726 0.0000
H 23 2.5292 2.2063 1.6888 3.7599 0.0000
H 24 1.7320 1.6888 1.4515 3.0231 0.7971 0.0000
H 25 3.7600 2.6726 1.8777 4.5380 1.6309 2.2129
H 26 3.4416 5.0448 5.6443 3.7774 5.6727 4.9386
H 27 4.0429 5.5460 6.2062 4.0601 6.4003 5.6413
H 28 3.5172 4.8924 5.5975 3.2847 5.9868 5.2022
H 29 1.9626 3.6473 4.1439 2.8704 4.0161 3.2983
H 30 2.7975 4.4862 4.9353 3.7329 4.6099 3.9546
H 31 3.1379 4.7912 5.3419 3.6973 5.2494 4.5380
H 32 3.2702 4.5291 5.2619 2.8387 5.7846 4.9905
H 33 3.0332 4.0212 4.7941 2.2008 5.5516 4.7566
H 34 2.1678 3.2955 4.0402 1.6209 4.6942 3.8975
H 35 2.2860 1.1541 1.7992 1.4674 3.3572 2.8258
H 36 2.4959 2.0484 2.7952 1.0000 4.2079 3.5650
H 37 4.2080 2.7951 2.0484 4.6468 2.4959 2.9097
H 38 3.3573 1.7992 1.1541 3.6056 2.2860 2.3981
H 39 5.3075 4.4690 3.6870 6.3006 2.8161 3.5956
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 7.1243 0.0000
H 27 7.7883 0.8768 0.0000
H 28 7.2734 1.2399 0.8768 0.0000
H 29 5.5017 1.6639 2.4530 2.2910 0.0000
H 30 6.1663 1.4143 2.2910 2.4531 0.8768 0.0000
H 31 6.7413 0.5374 1.4142 1.6639 1.2399 0.8769
H 32 6.9935 1.6639 1.4142 0.5374 2.3532 2.6924
H 33 6.6057 2.4531 2.2910 1.4142 2.6924 3.2401
H 34 5.8080 2.2910 2.4530 1.6639 2.0000 2.6923
H 35 3.6055 5.1843 5.5188 4.7520 4.0577 4.9337
H 36 4.6469 4.6864 4.8707 4.0417 3.8693 4.7287
H 37 1.0000 7.6452 8.2400 7.6451 6.0828 6.8153
H 38 1.4674 6.7893 7.3297 6.6905 5.2979 6.0851
H 39 1.8397 8.4721 9.2137 8.7978 6.8094 7.3388
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 2.0000 0.0000
H 33 2.6923 0.8768 0.0000
H 34 2.3531 1.2399 0.8769 0.0000
H 35 5.0440 4.3027 3.6218 3.0881 0.0000
H 36 4.6521 3.5449 2.7672 2.4280 1.0739 0.0000
H 37 7.3087 7.3087 6.8154 6.0828 3.4641 4.5380
H 38 6.4945 6.3270 5.7922 5.0912 2.3902 3.4641
H 39 8.0309 8.5774 8.2802 7.4460 5.4428 6.4759
H 37 H 38 H 39
---------------------------------
H 37 0.0000
H 38 1.0739 0.0000
H 39 2.3716 3.2400 0.0000
ATOMIC CHARGES
O 1 -0.4578297319
O 2 -0.2490658370
O 3 -0.4795343385
O 4 -0.2492542541
N 5 -0.3183968522
N 6 -0.3184009093
C 7 -0.0273049135
C 8 -0.0492155421
C 9 0.1034249036
C 10 -0.0273099146
C 11 0.1052427578
C 12 0.1032428425
C 13 0.3245893052
C 14 -0.0253678794
C 15 -0.0253678794
C 16 -0.0253678794
C 17 0.3217129723
H 18 0.0285508974
H 19 0.0285508974
H 20 0.0266496825
H 21 0.0266496825
H 22 0.0573911463
H 23 0.0285508427
H 24 0.0285508427
H 25 0.0573862123
H 26 0.0267776009
H 27 0.0267776009
H 28 0.0267776009
H 29 0.0267776009
H 30 0.0267776009
H 31 0.0267776009
H 32 0.0267776009
H 33 0.0267776009
H 34 0.0267776009
H 35 0.1189553584
H 36 0.1189553584
H 37 0.1189553102
H 38 0.1189553102
H 39 0.2951032010
BOND ANGLES
13 1 11 C2 O3 C3 120.001
1 11 14 O3 C3 C3 179.974
1 11 15 O3 C3 C3 90.000
1 11 16 O3 C3 C3 90.000
11 1 13 C3 O3 C2 120.001
39 3 17 HO O3 C2 119.998
17 3 39 C2 O3 HO 119.998
35 5 9 HC N3 C3 120.002
5 9 13 N3 C3 C2 119.999
5 9 22 N3 C3 HC 59.999
36 5 9 HC N3 C3 120.001
5 9 13 N3 C3 C2 119.999
5 9 22 N3 C3 HC 59.999
9 5 35 C3 N3 HC 120.002
36 5 35 HC N3 HC 119.997
9 5 36 C3 N3 HC 120.001
35 5 36 HC N3 HC 119.997
17 12 6 C2 C3 N3 119.998
12 6 37 C3 N3 HC 120.000
12 6 38 C3 N3 HC 119.998
25 12 6 HC C3 N3 59.995
12 6 37 C3 N3 HC 120.000
12 6 38 C3 N3 HC 119.998
38 6 37 HC N3 HC 120.002
37 6 38 HC N3 HC 120.002
9 7 8 C3 C3 C3 120.001
7 8 10 C3 C3 C3 120.001
7 8 20 C3 C3 HC 80.004
7 8 21 C3 C3 HC 160.002
18 7 8 HC C3 C3 80.004
7 8 10 C3 C3 C3 120.001
7 8 20 C3 C3 HC 80.004
7 8 21 C3 C3 HC 160.002
19 7 8 HC C3 C3 160.002
7 8 10 C3 C3 C3 120.001
7 8 20 C3 C3 HC 80.004
7 8 21 C3 C3 HC 160.002
8 7 9 C3 C3 C3 120.001
7 9 13 C3 C3 C2 120.001
7 9 22 C3 C3 HC 179.974
18 7 9 HC C3 C3 159.996
7 9 13 C3 C3 C2 120.001
7 9 22 C3 C3 HC 179.974
19 7 9 HC C3 C3 79.997
7 9 13 C3 C3 C2 120.001
7 9 22 C3 C3 HC 179.974
8 7 18 C3 C3 HC 80.004
9 7 18 C3 C3 HC 159.996
19 7 18 HC C3 HC 79.999
8 7 19 C3 C3 HC 160.002
9 7 19 C3 C3 HC 79.997
18 7 19 HC C3 HC 79.999
20 8 10 HC C3 C3 159.996
8 10 12 C3 C3 C3 120.001
8 10 23 C3 C3 HC 160.004
8 10 24 C3 C3 HC 79.997
21 8 10 HC C3 C3 79.997
8 10 12 C3 C3 C3 120.001
8 10 23 C3 C3 HC 160.004
8 10 24 C3 C3 HC 79.997
10 8 20 C3 C3 HC 159.996
21 8 20 HC C3 HC 79.999
10 8 21 C3 C3 HC 79.997
20 8 21 HC C3 HC 79.999
22 9 13 HC C3 C2 59.999
13 9 22 C2 C3 HC 59.999
23 10 12 HC C3 C3 79.995
10 12 6 C3 C3 N3 120.001
10 12 17 C3 C3 C2 120.001
10 12 25 C3 C3 HC 179.974
24 10 12 HC C3 C3 160.002
10 12 6 C3 C3 N3 120.001
10 12 17 C3 C3 C2 120.001
10 12 25 C3 C3 HC 179.974
12 10 23 C3 C3 HC 79.995
24 10 23 HC C3 HC 80.007
12 10 24 C3 C3 HC 160.002
23 10 24 HC C3 HC 80.007
15 11 14 C3 C3 C3 90.000
11 14 26 C3 C3 HC 90.001
11 14 27 C3 C3 HC 179.974
11 14 28 C3 C3 HC 89.999
16 11 14 C3 C3 C3 90.000
11 14 26 C3 C3 HC 90.001
11 14 27 C3 C3 HC 179.974
11 14 28 C3 C3 HC 89.999
14 11 15 C3 C3 C3 90.000
11 15 29 C3 C3 HC 90.001
11 15 30 C3 C3 HC 179.974
11 15 31 C3 C3 HC 89.999
16 11 15 C3 C3 C3 179.974
11 15 29 C3 C3 HC 90.001
11 15 30 C3 C3 HC 179.974
11 15 31 C3 C3 HC 89.999
14 11 16 C3 C3 C3 90.000
11 16 32 C3 C3 HC 90.001
11 16 33 C3 C3 HC 179.974
11 16 34 C3 C3 HC 89.999
15 11 16 C3 C3 C3 179.974
11 16 32 C3 C3 HC 90.001
11 16 33 C3 C3 HC 179.974
11 16 34 C3 C3 HC 89.999
6 12 17 N3 C3 C2 119.998
25 12 17 HC C3 C2 60.003
6 12 25 N3 C3 HC 59.995
17 12 25 C2 C3 HC 60.003
27 14 26 HC C3 HC 90.000
28 14 26 HC C3 HC 179.974
26 14 27 HC C3 HC 90.000
28 14 27 HC C3 HC 90.000
26 14 28 HC C3 HC 179.974
27 14 28 HC C3 HC 90.000
30 15 29 HC C3 HC 89.995
31 15 29 HC C3 HC 179.974
29 15 30 HC C3 HC 89.995
31 15 30 HC C3 HC 90.005
29 15 31 HC C3 HC 179.974
30 15 31 HC C3 HC 90.005
33 16 32 HC C3 HC 89.995
34 16 32 HC C3 HC 179.974
32 16 33 HC C3 HC 89.995
34 16 33 HC C3 HC 90.005
32 16 34 HC C3 HC 179.974
33 16 34 HC C3 HC 90.005
TORSION ANGLES
13 1 11 14 0.026
13 1 11 15 179.974
13 1 11 16 0.026
11 1 13 2 0.026
11 1 13 9 179.974
39 3 17 4 0.026
39 3 17 12 179.974
35 5 9 7 0.026
35 5 9 13 179.974
35 5 9 22 179.974
36 5 9 7 179.974
36 5 9 13 0.026
36 5 9 22 0.026
10 12 6 37 179.974
10 12 6 38 0.026
17 12 6 37 0.026
17 12 6 38 179.974
25 12 6 37 0.026
25 12 6 38 179.974
9 7 8 10 179.974
9 7 8 20 0.026
9 7 8 21 0.026
18 7 8 10 0.026
18 7 8 20 179.974
18 7 8 21 179.974
19 7 8 10 0.026
19 7 8 20 179.974
19 7 8 21 179.974
8 7 9 5 0.026
8 7 9 13 179.974
8 7 9 22 180.000
18 7 9 5 179.974
18 7 9 13 0.026
18 7 9 22 180.000
19 7 9 5 179.974
19 7 9 13 0.026
19 7 9 22 180.000
7 8 10 12 179.974
7 8 10 23 0.026
7 8 10 24 0.026
20 8 10 12 0.026
20 8 10 23 179.974
20 8 10 24 179.974
21 8 10 12 0.026
21 8 10 23 179.974
21 8 10 24 179.974
5 9 13 1 179.974
5 9 13 2 0.026
7 9 13 1 0.026
7 9 13 2 179.974
22 9 13 1 179.974
22 9 13 2 0.026
8 10 12 6 0.026
8 10 12 17 179.974
8 10 12 25 0.026
23 10 12 6 179.974
23 10 12 17 0.026
23 10 12 25 179.974
24 10 12 6 179.974
24 10 12 17 0.026
24 10 12 25 179.974
1 11 14 26 179.974
1 11 14 27 0.026
1 11 14 28 0.026
15 11 14 26 0.026
15 11 14 27 179.974
15 11 14 28 179.974
16 11 14 26 179.974
16 11 14 27 0.026
16 11 14 28 0.026
1 11 15 29 0.026
1 11 15 30 0.026
1 11 15 31 179.974
14 11 15 29 179.974
14 11 15 30 179.974
14 11 15 31 0.026
16 11 15 29 180.000
16 11 15 30 180.000
16 11 15 31 180.000
1 11 16 32 179.974
1 11 16 33 179.974
1 11 16 34 0.026
14 11 16 32 0.026
14 11 16 33 0.026
14 11 16 34 179.974
15 11 16 32 180.000
15 11 16 33 180.000
15 11 16 34 180.000
6 12 17 3 0.026
6 12 17 4 179.974
10 12 17 3 179.974
10 12 17 4 0.026
25 12 17 3 0.026
25 12 17 4 179.974
CHIRAL ATOMS
C 9 is chiral: counterclockwise
C 12 is chiral: clockwise
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