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N-Boc-D-alaninol
N-Boc-D-alaninol ID: API-28742
CAS:106391-86-0
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
   3    1    5   C3   C3   O3    120.000
   3    2    6   C3  Nam   C2    120.000
   1    3    2   C3   C3  Nam    120.000
   2    3    4  Nam   C3   C3    120.001
   1    3    4   C3   C3   C3    119.999
   7    6    8   O2   C2   O3    120.001
   2    6    7  Nam   C2   O2    119.999
   2    6    8  Nam   C2   O3    120.000
   6    8    9   C2   O3   C3    120.000
   8    9   10   O3   C3   C3    120.002
   8    9   11   O3   C3   C3    179.974
   8    9   12   O3   C3   C3    119.999
  10    9   11   C3   C3   C3     59.998
  10    9   12   C3   C3   C3    119.999
  11    9   12   C3   C3   C3     60.001


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
   3    2    6    8    179.974