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N-Methyl-L-valine |
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ID: API-45821 CAS:2480-23-1 Supplier:APIchem SMILES:OC(=O)C(NC)C(C)C ChemMol.com FORMULA: C6H13NO2
MASS: 131.1729
EXACT MASS: 131.0946287
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 2.6458 2.0000 0.0000
C 4 2.0000 2.6458 1.7320 0.0000
C 5 1.7321 1.7321 1.0000 1.0000 0.0000
C 6 1.7320 3.0000 2.6458 1.0001 1.7321 0.0000
C 7 3.0000 3.4641 2.0000 1.0000 1.7320 1.7321
C 8 1.0000 1.0000 1.7321 1.7321 1.0001 2.0000
C 9 3.4641 3.0000 1.0000 2.0000 1.7320 3.0000
H 10 2.3716 3.2380 2.2901 0.6200 1.6200 0.8744
H 11 1.8397 1.2347 0.8743 1.6200 0.6200 2.2901
H 12 2.3520 3.5505 2.9083 1.1766 2.1114 0.6200
H 13 1.8397 3.3533 3.2380 1.6200 2.2901 0.6200
H 14 1.1121 2.4825 2.5121 1.1767 1.5201 0.6200
H 15 3.0634 3.1995 1.4956 1.1766 1.5200 2.1115
H 16 3.6200 4.0130 2.3716 1.6199 2.2900 2.2901
H 17 3.0634 3.8121 2.5558 1.1766 2.1114 1.5201
H 18 2.8292 1.7733 0.6200 2.2901 1.4158 3.1408
H 19 3.8121 3.0634 1.1766 2.5557 2.1114 3.5505
H 20 4.0130 3.6200 1.6199 2.3715 2.2900 3.3533
H 21 3.1995 3.0634 1.1766 1.4955 1.5200 2.4825
H 22 0.6200 1.8396 3.1408 2.6200 2.2901 2.2900
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.7320 2.6458 0.0000
H 10 0.8743 2.2901 2.3715 0.0000
H 11 2.2901 0.8744 1.8396 2.2400 0.0000
H 12 1.5201 2.5558 3.0634 0.6950 2.7145 0.0000
H 13 2.2901 2.3716 3.6200 1.4158 2.8059 0.8768
H 14 2.1115 1.4956 3.0634 1.3471 1.9722 1.2399
H 15 0.6200 2.5121 1.1121 1.3470 1.9721 2.0379
H 16 0.6200 3.2380 1.8397 1.4157 2.8059 1.9721
H 17 0.6200 2.9083 2.3520 0.6949 2.7145 1.1121
H 18 2.6200 1.8397 1.4158 2.8736 1.0000 3.4624
H 19 2.3520 2.9083 0.6200 2.9702 2.0437 3.6571
H 20 1.8396 3.2380 0.6200 2.6199 2.4521 3.3110
H 21 1.1121 2.5121 0.6200 1.7875 1.8332 2.4825
H 22 3.6200 1.4157 4.0130 2.9788 2.2901 2.9055
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 2.7145 2.3521 0.0000
H 16 2.8059 2.7145 0.8768 0.0000
H 17 1.9721 2.0379 1.2399 0.8768 0.0000
H 18 3.7058 2.9171 2.1060 2.9788 3.1721 0.0000
H 19 4.1684 3.5505 1.7320 2.4324 2.9720 1.3126
H 20 3.9665 3.5064 1.2732 1.7320 2.4323 2.0033
H 21 3.0986 2.6328 0.4921 1.2732 1.7320 1.7477
H 22 2.2901 1.6779 3.6727 4.2400 3.6727 3.2380
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
H 22 4.3170 4.5801 3.7869 0.0000
ATOMIC CHARGES
O 1 -0.4795233546
O 2 -0.2492365220
N 3 -0.3069630653
C 4 -0.0209249097
C 5 0.1078107658
C 6 -0.0607305335
C 7 -0.0607305335
C 8 0.3221697773
C 9 -0.0150527831
H 10 0.0315803727
H 11 0.0578554812
H 12 0.0232938942
H 13 0.0232938942
H 14 0.0232938942
H 15 0.0232938942
H 16 0.0232938942
H 17 0.0232938942
H 18 0.1223958945
H 19 0.0388275473
H 20 0.0388275473
H 21 0.0388275473
H 22 0.2951034029
BOND ANGLES
22 1 8 HO O3 C2 119.998
8 1 22 C2 O3 HO 119.998
9 3 5 C3 N3 C3 119.999
3 5 8 N3 C3 C2 120.001
3 5 11 N3 C3 HC 59.999
18 3 5 HC N3 C3 120.001
3 5 8 N3 C3 C2 120.001
3 5 11 N3 C3 HC 59.999
5 3 9 C3 N3 C3 119.999
3 9 19 N3 C3 HC 90.001
3 9 20 N3 C3 HC 179.974
3 9 21 N3 C3 HC 89.999
18 3 9 HC N3 C3 120.001
3 9 19 N3 C3 HC 90.001
3 9 20 N3 C3 HC 179.974
3 9 21 N3 C3 HC 89.999
5 3 18 C3 N3 HC 120.001
9 3 18 C3 N3 HC 120.001
6 4 5 C3 C3 C3 119.998
4 5 8 C3 C3 C2 119.998
4 5 11 C3 C3 HC 179.974
7 4 5 C3 C3 C3 120.001
4 5 8 C3 C3 C2 119.998
4 5 11 C3 C3 HC 179.974
10 4 5 HC C3 C3 179.974
4 5 8 C3 C3 C2 119.998
4 5 11 C3 C3 HC 179.974
5 4 6 C3 C3 C3 119.998
4 6 12 C3 C3 HC 89.996
4 6 13 C3 C3 HC 179.974
4 6 14 C3 C3 HC 90.004
7 4 6 C3 C3 C3 120.001
4 6 12 C3 C3 HC 89.996
4 6 13 C3 C3 HC 179.974
4 6 14 C3 C3 HC 90.004
10 4 6 HC C3 C3 60.002
4 6 12 C3 C3 HC 89.996
4 6 13 C3 C3 HC 179.974
4 6 14 C3 C3 HC 90.004
5 4 7 C3 C3 C3 120.001
4 7 15 C3 C3 HC 90.001
4 7 16 C3 C3 HC 179.974
4 7 17 C3 C3 HC 89.999
6 4 7 C3 C3 C3 120.001
4 7 15 C3 C3 HC 90.001
4 7 16 C3 C3 HC 179.974
4 7 17 C3 C3 HC 89.999
10 4 7 HC C3 C3 59.999
4 7 15 C3 C3 HC 90.001
4 7 16 C3 C3 HC 179.974
4 7 17 C3 C3 HC 89.999
5 4 10 C3 C3 HC 179.974
6 4 10 C3 C3 HC 60.002
7 4 10 C3 C3 HC 59.999
11 5 8 HC C3 C2 60.002
8 5 11 C2 C3 HC 60.002
13 6 12 HC C3 HC 90.000
14 6 12 HC C3 HC 179.974
12 6 13 HC C3 HC 90.000
14 6 13 HC C3 HC 90.000
12 6 14 HC C3 HC 179.974
13 6 14 HC C3 HC 90.000
16 7 15 HC C3 HC 90.000
17 7 15 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
17 7 16 HC C3 HC 90.000
15 7 17 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
21 9 19 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
21 9 20 HC C3 HC 90.000
19 9 21 HC C3 HC 179.974
20 9 21 HC C3 HC 90.000
TORSION ANGLES
22 1 8 2 0.026
22 1 8 5 179.974
9 3 5 4 0.026
9 3 5 8 179.974
9 3 5 11 179.974
18 3 5 4 179.974
18 3 5 8 0.026
18 3 5 11 0.026
5 3 9 19 179.974
5 3 9 20 0.026
5 3 9 21 0.026
18 3 9 19 0.026
18 3 9 20 179.974
18 3 9 21 179.974
6 4 5 3 179.974
6 4 5 8 0.026
6 4 5 11 180.000
7 4 5 3 0.026
7 4 5 8 179.974
7 4 5 11 180.000
10 4 5 3 180.000
10 4 5 8 180.000
10 4 5 11 180.000
5 4 6 12 179.974
5 4 6 13 179.974
5 4 6 14 0.026
7 4 6 12 0.026
7 4 6 13 0.026
7 4 6 14 179.974
10 4 6 12 0.026
10 4 6 13 0.026
10 4 6 14 179.974
5 4 7 15 0.026
5 4 7 16 179.974
5 4 7 17 179.974
6 4 7 15 179.974
6 4 7 16 0.026
6 4 7 17 0.026
10 4 7 15 179.974
10 4 7 16 0.026
10 4 7 17 0.026
3 5 8 1 179.974
3 5 8 2 0.026
4 5 8 1 0.026
4 5 8 2 179.974
11 5 8 1 179.974
11 5 8 2 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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