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N-Boc-D-alaninol |
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ID: API-28742 CAS:106391-86-0 Supplier:APIchem SMILES:C([C@H](NC(=O)OC(C)(C)C)C)O ChemMol.com FORMULA: C8H17NO3
MASS: 175.2255
EXACT MASS: 175.1208434
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 O 5 C 6
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C 1 0.0000
N 2 2.6379 0.0000
C 3 1.5230 1.5230 0.0000
C 4 2.6379 2.6379 1.5230 0.0000
O 5 1.5230 4.0294 2.6379 3.0460 0.0000
C 6 4.0295 1.5230 2.6379 3.0460 5.2758 0.0000
O 7 4.5690 2.6379 3.0460 2.6379 5.4912 1.5230
O 8 5.2758 2.6379 4.0294 4.5689 6.6385 1.5230
C 9 6.6386 4.0295 5.2758 5.4912 7.9137 2.6379
C 10 7.9138 5.2759 6.6386 6.9793 9.2641 4.0295
C 11 8.0590 5.4913 6.6386 6.6386 9.2641 4.0295
C 12 6.9793 4.5690 5.4912 5.2758 8.0589 3.0460
O 7 O 8 C 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.6379 0.0000
C 9 3.0460 1.5230 0.0000
C 10 4.5690 2.6380 1.5230 0.0000
C 11 4.0295 3.0461 1.5230 1.5230 0.0000
C 12 2.6379 2.6379 1.5230 2.6379 1.5230 0.0000
ATOMIC CHARGES
C 1 0.2036690414
N 2 -0.1677976748
C 3 0.1316298943
C 4 0.0263340523
O 5 -0.2185007645
C 6 0.4209255837
O 7 -0.2245668178
O 8 -0.4407969685
C 9 0.1378771162
C 10 0.0437421792
C 11 0.0437421792
C 12 0.0437421792
BOND ANGLES
6 2 3 C2 Nam C3 120.000
2 3 4 Nam C3 C3 120.001
5 1 3 O3 C3 C3 120.000
1 3 4 C3 C3 C3 119.999
3 1 5 C3 C3 O3 120.000
8 6 7 O3 C2 O2 120.001
7 6 8 O2 C2 O3 120.001
6 8 9 C2 O3 C3 120.000
11 9 10 C3 C3 C3 59.998
12 9 10 C3 C3 C3 119.999
10 9 11 C3 C3 C3 59.998
12 9 11 C3 C3 C3 60.001
10 9 12 C3 C3 C3 119.999
11 9 12 C3 C3 C3 60.001
3 2 6 C3 Nam C2 120.000
2 6 7 Nam C2 O2 119.999
2 6 8 Nam C2 O3 120.000
TORSION ANGLES
6 2 3 1 179.974
6 2 3 4 0.026
5 1 3 2 179.974
5 1 3 4 0.026
7 6 8 9 0.026
2 6 8 9 179.974
6 8 9 10 179.974
6 8 9 11 180.000
6 8 9 12 0.026
3 2 6 7 0.026
3 2 6 8 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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