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N-Glycyl-L-leucine |
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ID: API-42659 CAS:869-19-2 Supplier:APIchem SMILES:OC(=O)[C@@H](NC(=O)CN)CC(C)C ChemMol.com FORMULA: C8H16N2O3
MASS: 188.2242
EXACT MASS: 188.1160924
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
O 3 3.6055 3.6055 0.0000
N 4 2.6458 2.0000 1.7320 0.0000
N 5 5.1962 4.5826 2.0000 2.6458 0.0000
C 6 1.7321 3.0000 2.6457 2.6457 4.5826 0.0000
C 7 2.0000 2.6457 1.7320 1.7320 3.6055 1.0000
C 8 1.7321 1.7320 2.0000 1.0000 3.4641 1.7320
C 9 2.6458 4.0000 2.9999 3.4641 5.0000 1.0000
C 10 1.0000 2.6458 3.4641 3.0000 5.2915 1.0001
C 11 1.0001 1.0000 2.9999 1.7320 4.3589 2.0000
C 12 3.4641 2.9999 1.0000 1.0000 1.7321 2.9999
C 13 4.3590 3.6055 1.7321 1.7321 1.0000 4.0000
H 14 2.5068 3.2657 1.6278 2.1829 3.6167 1.0812
H 15 2.5069 2.8113 1.1266 1.4155 2.9898 1.5968
H 16 1.2347 2.3800 2.6008 2.2145 4.4186 0.6200
H 17 1.8397 1.2346 2.3715 0.8743 3.5191 2.2901
H 18 0.5573 2.0403 3.1995 2.4825 4.9081 1.1766
H 19 0.8743 2.6009 4.0130 3.3533 5.7745 1.6200
H 20 1.5679 3.2567 3.8121 3.5505 5.7167 1.1767
H 21 2.5121 4.0478 3.5504 3.8121 5.5456 1.1766
H 22 3.2380 4.6200 3.3532 4.0130 5.3371 1.6200
H 23 2.9083 4.0478 2.4824 3.1995 4.4738 1.1766
H 24 2.8292 1.7732 2.2901 0.6200 2.8292 3.1407
H 25 4.8282 3.8981 2.3452 2.1829 1.0813 4.5875
H 26 4.0507 3.1101 2.0296 1.4156 1.5968 3.9399
H 27 0.6200 1.8397 4.2100 3.1408 5.7415 2.2901
H 28 5.7415 5.0104 2.6200 3.1408 0.6200 5.1927
H 29 5.2331 4.8212 1.7733 2.8292 0.6200 4.4186
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 1.7320 2.6457 0.0000
C 10 1.7321 2.0000 1.7321 0.0000
C 11 1.7320 1.0000 3.0000 1.7321 0.0000
C 12 2.0000 1.7320 3.6055 3.6055 2.6457 0.0000
C 13 3.0000 2.6458 4.5826 4.5826 3.4641 1.0001
H 14 0.6200 1.5967 1.4155 2.0295 2.3451 2.1943
H 15 0.6200 1.0812 2.1829 2.3452 2.0295 1.4331
H 16 0.8743 1.2346 1.6200 0.8744 1.3800 2.7430
H 17 1.6200 0.6200 3.2380 2.3716 0.8743 1.8396
H 18 1.5201 1.4956 2.1114 0.6200 1.1121 3.1879
H 19 2.2901 2.3716 2.2901 0.6200 1.8397 4.0601
H 20 2.1115 2.5558 1.5201 0.6200 2.3521 4.0750
H 21 2.1114 2.9083 0.6200 1.5201 3.0634 4.0750
H 22 2.2901 3.2380 0.6200 2.2901 3.6200 4.0600
H 23 1.5200 2.5121 0.6200 2.1115 3.0634 3.1879
H 24 2.2901 1.4158 4.0130 3.3533 1.8396 1.4158
H 25 3.5889 3.1512 5.1957 5.1246 3.8917 1.5968
H 26 2.9561 2.4059 4.6339 4.3998 3.1021 1.0813
H 27 2.6200 2.2901 3.1408 1.4158 1.4158 4.0130
H 28 4.2100 4.0130 5.6199 5.8809 4.8707 2.2901
H 29 3.4849 3.5191 4.7206 5.2101 4.4726 1.8397
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.1671 0.0000
H 15 2.4267 0.7971 0.0000
H 16 3.7289 1.2868 1.4767 0.0000
H 17 2.6009 2.2128 1.6309 1.7320 0.0000
H 18 4.1340 1.9808 2.0775 0.6950 1.7876 0.0000
H 19 5.0105 2.6367 2.8867 1.4158 2.6200 0.8768
H 20 5.0676 2.2546 2.7299 1.3471 2.9703 1.2399
H 21 5.0675 1.9300 2.6421 1.7346 3.4558 2.0379
H 22 5.0104 1.8777 2.6726 2.2400 3.8390 2.7145
H 23 4.1339 1.0254 1.8217 1.7346 3.1297 2.3521
H 24 1.8397 2.7806 2.0284 2.6457 1.0000 2.7824
H 25 0.6200 3.7809 3.0298 4.2849 3.0176 4.6468
H 26 0.6201 3.2391 2.4518 3.5831 2.2280 3.8967
H 27 4.8708 3.1205 3.1205 1.8397 2.2901 1.1467
H 28 1.4157 4.2354 3.5973 5.0104 4.0130 5.4779
H 29 1.4158 3.3916 2.8665 4.3379 3.6793 4.8887
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.9721 1.1121 0.0000
H 22 2.8059 1.9722 0.8768 0.0000
H 23 2.7145 2.0380 1.2400 0.8768 0.0000
H 24 3.6200 3.9391 4.3170 4.5801 3.7869 0.0000
H 25 5.5226 5.6301 5.6718 5.6293 4.7529 2.1355
H 26 4.7686 4.9296 5.0654 5.1153 4.2492 1.3414
H 27 1.0000 1.8608 2.9171 3.7058 3.4625 3.2380
H 28 6.3492 6.3190 6.1647 5.9542 5.0925 3.2380
H 29 5.7335 5.5820 5.2951 5.0000 4.1592 3.1269
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 0.7971 0.0000
H 27 5.3074 4.5177 0.0000
H 28 1.2046 1.9203 6.2700 0.0000
H 29 1.6621 2.0355 5.8080 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4793270806
O 2 -0.2489141200
O 3 -0.2744054157
N 4 -0.3012997713
N 5 -0.3224822951
C 6 -0.0445273403
C 7 -0.0217599049
C 8 0.1204649181
C 9 -0.0625942589
C 10 -0.0625942589
C 11 0.3252650049
C 12 0.2273287920
C 13 0.0707449783
H 14 0.0290911657
H 15 0.0290911657
H 16 0.0296183444
H 17 0.0614306810
H 18 0.0232341013
H 19 0.0232341013
H 20 0.0232341013
H 21 0.0232341013
H 22 0.0232341013
H 23 0.0232341013
H 24 0.1495482435
H 25 0.0517542263
H 26 0.0517542263
H 27 0.2951129798
H 28 0.1186475561
H 29 0.1186475561
BOND ANGLES
27 1 11 HO O3 C2 120.000
11 1 27 C2 O3 HO 120.000
11 8 4 C2 C3 Nam 119.999
8 4 12 C3 Nam C2 119.999
8 4 24 C3 Nam HC 120.001
17 8 4 HC C3 Nam 59.999
8 4 12 C3 Nam C2 119.999
8 4 24 C3 Nam HC 120.001
24 4 12 HC Nam C2 120.001
4 12 13 Nam C2 C3 120.001
12 4 24 C2 Nam HC 120.001
28 5 13 HC N3 C3 119.998
5 13 25 N3 C3 HC 80.006
5 13 26 N3 C3 HC 160.003
29 5 13 HC N3 C3 120.001
5 13 25 N3 C3 HC 80.006
5 13 26 N3 C3 HC 160.003
13 5 28 C3 N3 HC 119.998
29 5 28 HC N3 HC 120.002
13 5 29 C3 N3 HC 120.001
28 5 29 HC N3 HC 120.002
9 6 7 C3 C3 C3 120.001
6 7 8 C3 C3 C3 120.001
6 7 14 C3 C3 HC 79.995
6 7 15 C3 C3 HC 160.002
10 6 7 C3 C3 C3 120.001
6 7 8 C3 C3 C3 120.001
6 7 14 C3 C3 HC 79.995
6 7 15 C3 C3 HC 160.002
16 6 7 HC C3 C3 59.999
6 7 8 C3 C3 C3 120.001
6 7 14 C3 C3 HC 79.995
6 7 15 C3 C3 HC 160.002
7 6 9 C3 C3 C3 120.001
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
10 6 9 C3 C3 C3 119.998
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
16 6 9 HC C3 C3 179.974
6 9 21 C3 C3 HC 90.000
6 9 22 C3 C3 HC 179.974
6 9 23 C3 C3 HC 90.000
7 6 10 C3 C3 C3 120.001
6 10 18 C3 C3 HC 89.996
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.004
9 6 10 C3 C3 C3 119.998
6 10 18 C3 C3 HC 89.996
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.004
16 6 10 HC C3 C3 60.002
6 10 18 C3 C3 HC 89.996
6 10 19 C3 C3 HC 179.974
6 10 20 C3 C3 HC 90.004
7 6 16 C3 C3 HC 59.999
9 6 16 C3 C3 HC 179.974
10 6 16 C3 C3 HC 60.002
14 7 8 HC C3 C3 160.004
7 8 4 C3 C3 Nam 120.001
7 8 11 C3 C3 C2 120.001
7 8 17 C3 C3 HC 179.974
15 7 8 HC C3 C3 79.997
7 8 4 C3 C3 Nam 120.001
7 8 11 C3 C3 C2 120.001
7 8 17 C3 C3 HC 179.974
8 7 14 C3 C3 HC 160.004
15 7 14 HC C3 HC 80.007
8 7 15 C3 C3 HC 79.997
14 7 15 HC C3 HC 80.007
4 8 11 Nam C3 C2 119.999
17 8 11 HC C3 C2 59.999
4 8 17 Nam C3 HC 59.999
11 8 17 C2 C3 HC 59.999
22 9 21 HC C3 HC 90.000
23 9 21 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
23 9 22 HC C3 HC 90.000
21 9 23 HC C3 HC 179.974
22 9 23 HC C3 HC 90.000
19 10 18 HC C3 HC 90.000
20 10 18 HC C3 HC 179.974
18 10 19 HC C3 HC 90.000
20 10 19 HC C3 HC 90.000
18 10 20 HC C3 HC 179.974
19 10 20 HC C3 HC 90.000
26 13 25 HC C3 HC 79.997
25 13 26 HC C3 HC 79.997
TORSION ANGLES
27 1 11 2 0.026
27 1 11 8 179.974
7 8 4 12 0.026
7 8 4 24 179.974
11 8 4 12 179.974
11 8 4 24 0.026
17 8 4 12 179.974
17 8 4 24 0.026
8 4 12 3 0.026
8 4 12 13 179.974
24 4 12 3 179.974
24 4 12 13 0.026
28 5 13 12 179.974
28 5 13 25 0.026
28 5 13 26 0.026
29 5 13 12 0.026
29 5 13 25 179.974
29 5 13 26 179.974
9 6 7 8 179.974
9 6 7 14 0.026
9 6 7 15 0.026
10 6 7 8 0.026
10 6 7 14 179.974
10 6 7 15 179.974
16 6 7 8 0.026
16 6 7 14 179.974
16 6 7 15 179.974
7 6 9 21 179.974
7 6 9 22 180.000
7 6 9 23 0.026
10 6 9 21 0.026
10 6 9 22 180.000
10 6 9 23 179.974
16 6 9 21 180.000
16 6 9 22 180.000
16 6 9 23 180.000
7 6 10 18 0.026
7 6 10 19 0.026
7 6 10 20 179.974
9 6 10 18 179.974
9 6 10 19 179.974
9 6 10 20 0.026
16 6 10 18 0.026
16 6 10 19 0.026
16 6 10 20 179.974
6 7 8 4 179.974
6 7 8 11 0.026
6 7 8 17 180.000
14 7 8 4 0.026
14 7 8 11 179.974
14 7 8 17 180.000
15 7 8 4 0.026
15 7 8 11 179.974
15 7 8 17 180.000
4 8 11 1 179.974
4 8 11 2 0.026
7 8 11 1 0.026
7 8 11 2 179.974
17 8 11 1 179.974
17 8 11 2 0.026
3 12 13 5 0.026
3 12 13 25 179.974
3 12 13 26 179.974
4 12 13 5 179.974
4 12 13 25 0.026
4 12 13 26 0.026
CHIRAL ATOMS
C 8 is chiral: clockwise
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