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L-Alanine methyl ester hydrochloride |
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ID: API-45842 CAS:2491-20-5 Supplier:APIchem SMILES:O(C(=O)[C@@H]([NH3+])C)C ChemMol.com FORMULA: C4H10NO2
MASS: 104.1277
EXACT MASS: 104.0711536
TOTAL CHARGE: 1
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 1.7320 1.7320 1.0001 0.0000
C 5 2.0000 2.6457 1.7321 1.0000 0.0000
C 6 1.0000 1.0000 1.7321 1.0000 1.7320 0.0000
C 7 1.0000 2.0000 3.4641 2.6457 2.9999 1.7320
H 8 1.8396 1.2346 0.8744 0.6200 1.6200 0.8743
H 9 3.2380 2.3716 0.6200 1.6200 2.2901 2.2901
H 10 2.9083 2.5558 0.6200 1.1767 1.5201 2.1115
H 11 2.5121 1.4956 0.6200 1.1766 2.1114 1.5201
H 12 1.4955 2.5121 2.1115 1.1766 0.6200 1.5200
H 13 2.3715 3.2380 2.2901 1.6200 0.6200 2.2901
H 14 2.5558 2.9083 1.5201 1.1766 0.6200 2.1114
H 15 1.1766 1.4955 3.1995 2.5120 3.0633 1.5200
H 16 1.6200 2.3716 4.0131 3.2380 3.6200 2.2901
H 17 1.1766 2.5557 3.8121 2.9082 3.0633 2.1114
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.6008 0.0000
H 9 4.0130 1.4158 0.0000
H 10 3.8121 1.3471 0.8768 0.0000
H 11 3.1995 0.6950 0.8768 1.2399 0.0000
H 12 2.4824 1.7346 2.7145 2.0380 2.3521 0.0000
H 13 3.3532 2.2400 2.8059 1.9722 2.7145 0.8768
H 14 3.5504 1.7346 1.9721 1.1121 2.0379 1.2400
H 15 0.6200 2.3257 3.6980 3.6267 2.8441 2.6327
H 16 0.6201 3.1408 4.5380 4.3935 3.6981 3.0986
H 17 0.6200 2.9813 4.3934 4.0841 3.6267 2.4824
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.8768 0.0000
H 15 3.5063 3.5504 0.0000
H 16 3.9665 4.1685 0.8769 0.0000
H 17 3.3110 3.6571 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4640283672
O 2 -0.2444368862
N 3 0.2285586255
C 4 0.0714382327
C 5 -0.0111715366
C 6 0.3553702519
C 7 0.0818606100
H 8 0.0965283482
H 9 0.2002332360
H 10 0.2002332360
H 11 0.2002332360
H 12 0.0289702065
H 13 0.0289702065
H 14 0.0289702065
H 15 0.0660901315
H 16 0.0660901315
H 17 0.0660901315
BOND ANGLES
7 1 6 C3 O3 C2 119.999
6 1 7 C2 O3 C3 119.999
1 7 15 O3 C3 HC 89.999
1 7 16 O3 C3 HC 179.974
1 7 17 O3 C3 HC 90.001
5 4 3 C3 C3 N3+ 119.998
4 3 9 C3 N3+ HC 179.974
4 3 10 C3 N3+ HC 90.004
4 3 11 C3 N3+ HC 89.996
6 4 3 C2 C3 N3+ 120.001
4 3 9 C3 N3+ HC 179.974
4 3 10 C3 N3+ HC 90.004
4 3 11 C3 N3+ HC 89.996
8 4 3 HC C3 N3+ 60.002
4 3 9 C3 N3+ HC 179.974
4 3 10 C3 N3+ HC 90.004
4 3 11 C3 N3+ HC 89.996
10 3 9 HC N3+ HC 90.000
11 3 9 HC N3+ HC 90.000
9 3 10 HC N3+ HC 90.000
11 3 10 HC N3+ HC 179.974
9 3 11 HC N3+ HC 90.000
10 3 11 HC N3+ HC 179.974
3 4 5 N3+ C3 C3 119.998
4 5 12 C3 C3 HC 90.000
4 5 13 C3 C3 HC 179.974
4 5 14 C3 C3 HC 90.000
6 4 5 C2 C3 C3 120.001
4 5 12 C3 C3 HC 90.000
4 5 13 C3 C3 HC 179.974
4 5 14 C3 C3 HC 90.000
8 4 5 HC C3 C3 179.974
4 5 12 C3 C3 HC 90.000
4 5 13 C3 C3 HC 179.974
4 5 14 C3 C3 HC 90.000
3 4 6 N3+ C3 C2 120.001
5 4 6 C3 C3 C2 120.001
8 4 6 HC C3 C2 59.999
3 4 8 N3+ C3 HC 60.002
5 4 8 C3 C3 HC 179.974
6 4 8 C2 C3 HC 59.999
13 5 12 HC C3 HC 90.000
14 5 12 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
14 5 13 HC C3 HC 90.000
12 5 14 HC C3 HC 179.974
13 5 14 HC C3 HC 90.000
16 7 15 HC C3 HC 90.005
17 7 15 HC C3 HC 179.974
15 7 16 HC C3 HC 90.005
17 7 16 HC C3 HC 89.995
15 7 17 HC C3 HC 179.974
16 7 17 HC C3 HC 89.995
TORSION ANGLES
7 1 6 2 0.026
7 1 6 4 179.974
6 1 7 15 0.026
6 1 7 16 179.974
6 1 7 17 179.974
5 4 3 9 179.974
5 4 3 10 0.026
5 4 3 11 179.974
6 4 3 9 0.026
6 4 3 10 179.974
6 4 3 11 0.026
8 4 3 9 0.026
8 4 3 10 179.974
8 4 3 11 0.026
3 4 5 12 179.974
3 4 5 13 180.000
3 4 5 14 0.026
6 4 5 12 0.026
6 4 5 13 180.000
6 4 5 14 179.974
8 4 5 12 180.000
8 4 5 13 180.000
8 4 5 14 180.000
3 4 6 1 179.974
3 4 6 2 0.026
5 4 6 1 0.026
5 4 6 2 179.974
8 4 6 1 179.974
8 4 6 2 0.026
CHIRAL ATOMS
C 4 is chiral: clockwise
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