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Potassium hydrogen DL-aspartate
Potassium hydrogen DL-aspartate ID: API-42808
CAS:923-09-1
Supplier:APIchem

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SMILES:[K+].OC(=O)C(N)CC(=O)[O-]	ChemMol.com
FORMULA: C4H6KNO4
MASS: 171.1930
EXACT MASS: 170.9933894
INTERATOMIC DISTANCES

              K   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   K   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    1.0000     4.3590     0.0000 
   O   4    4.5826     1.7321     3.6055     0.0000 
   O   5    2.0000     3.6056     1.7320     3.6056     0.0000 
   N   6    3.6055     2.0000     3.0000     2.6457     1.7321     0.0000 
   C   7    3.4641     1.7321     2.6458     1.7320     2.0000     1.0000 
   C   8    2.6458     2.6458     1.7321     2.0000     1.7321     1.7320 
   C   9    4.3589     1.0001     3.4641     1.0000     3.0000     1.7320 
   C  10    1.7320     3.4642     1.0000     3.0000     1.0000     2.0000 
   H  11    4.0130     1.2347     3.2380     1.8397     2.3716     0.8743 
   H  12    3.1512     2.4060     2.1829     1.4332     2.3451     2.0295 
   H  13    2.4060     3.1512     1.4156     2.1943     2.0295     2.3450 
   H  14    3.2070     2.6200     2.7431     3.1407     1.2347     0.6200 
   H  15    4.2100     1.7733     3.6200     2.8292     2.2901     0.6200 
   H  16    5.7415     0.6200     4.8708     1.8397     4.2101     2.6200 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7321     1.0001     2.6458     0.0000 
   H  11    0.6200     1.6199     0.8743     2.2901     0.0000 
   H  12    1.0812     0.6199     1.4155     1.5968     1.6309     0.0000 
   H  13    1.5967     0.6199     2.1828     1.0812     2.2127     0.7970 
   H  14    1.4158     1.8397     2.2900     1.7733     1.4673     2.2860 
   H  15    1.4158     2.2900     1.8397     2.6200     1.0000     2.4959 
   H  16    2.2901     3.1408     1.4158     4.0131     1.8397     2.8161 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.3980     0.0000 
   H  15    2.9096     1.0738     0.0000 
   H  16    3.5955     3.2400     2.3716     0.0000 



ATOMIC CHARGES
   K   1    0.0000000000
   O   2    0.0000000000
   O   3   -0.5000000000
   O   4    0.0000000000
   O   5   -0.5000000000
   N   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   H  11    0.0000000000
   H  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000


BOND ANGLES
   9    2   16   C2   O3   HO    120.000
   7    6   14   C3   N3   HC    120.002
   7    6   15   C3   N3   HC    120.002
  14    6   15   HC   N3   HC    119.997
   6    7    8   N3   C3   C3    120.001
   6    7    9   N3   C3   C2    120.001
   6    7   11   N3   C3   HC     59.998
   8    7    9   C3   C3   C2    119.999
   8    7   11   C3   C3   HC    179.974
   9    7   11   C2   C3   HC     60.002
   7    8   10   C3   C3  Cac    120.001
   7    8   12   C3   C3   HC     80.000
   7    8   13   C3   C3   HC    160.002
  10    8   12  Cac   C3   HC    159.999
  10    8   13  Cac   C3   HC     79.997
  12    8   13   HC   C3   HC     80.002
   2    9    4   O3   C2   O2    119.998
   2    9    7   O3   C2   C3    120.001
   4    9    7   O2   C2   C3    120.001
   3   10    5 O.co2  Cac O.co2    120.001
   3   10    8 O.co2  Cac   C3    120.001
   5   10    8 O.co2  Cac   C3    119.998


TORSION ANGLES
  16    2    9    4      0.026
  16    2    9    7    179.974
  14    6    7    8      0.026
  14    6    7    9    179.974
  14    6    7   11    179.974
  15    6    7    8    179.974
  15    6    7    9      0.026
  15    6    7   11      0.026
   6    7    8   10      0.026
   6    7    8   12    179.974
   6    7    8   13    179.974
   9    7    8   10    179.974
   9    7    8   12      0.026
   9    7    8   13      0.026
  11    7    8   10      0.026
  11    7    8   12    179.974
  11    7    8   13    179.974
   6    7    9    2      0.026
   6    7    9    4    179.974
   8    7    9    2    179.974
   8    7    9    4      0.026
  11    7    9    2      0.026
  11    7    9    4    179.974
   7    8   10    3    179.974
   7    8   10    5      0.026
  12    8   10    3      0.026
  12    8   10    5    179.974
  13    8   10    3      0.026
  13    8   10    5    179.974


CHIRAL ATOMS
  13    8   10    5    179.974