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(2S)-2-aminobutanedioic acid
(2S)-2-aminobutanedioic acid ID: AN-23565
CAS:56-84-8
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)[C@@H](N)CC(=O)O	5960
FORMULA: C4H7NO4
MASS: 133.1027
EXACT MASS: 133.0375077
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    1.7321     3.6055     0.0000 
   O   4    3.6055     1.7321     3.6055     0.0000 
   N   5    2.0000     3.0000     2.6457     1.7320     0.0000 
   C   6    1.7321     2.6458     1.7320     2.0000     1.0000     0.0000 
   C   7    2.6458     1.7321     2.0000     1.7320     1.7320     1.0000 
   C   8    1.0001     3.4641     1.0000     2.9999     1.7320     1.0000 
   C   9    3.4641     1.0001     2.9999     1.0000     2.0000     1.7320 
   H  10    1.2347     3.2380     1.8397     2.3716     0.8743     0.6201 
   H  11    2.4060     2.1829     1.4332     2.3450     2.0295     1.0812 
   H  12    3.1512     1.4156     2.1943     2.0295     2.3450     1.5967 
   H  13    2.6200     2.7431     3.1407     1.2347     0.6200     1.4158 
   H  14    1.7732     3.6201     2.8292     2.2901     0.6201     1.4158 
   H  15    0.6200     4.8708     1.8397     4.2100     2.6200     2.2901 
   H  16    4.8708     0.6200     4.2100     1.8397     3.3533     3.1408 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.6457     0.0000 
   H  10    1.6200     0.8743     2.2901     0.0000 
   H  11    0.6199     1.4155     1.5967     1.6309     0.0000 
   H  12    0.6199     2.1828     1.0812     2.2128     0.7970     0.0000 
   H  13    1.8397     2.2900     1.7732     1.4674     2.2860     2.3980 
   H  14    2.2901     1.8397     2.6200     1.0000     2.4960     2.9097 
   H  15    3.1408     1.4158     4.0130     1.8396     2.8161     3.5955 
   H  16    2.2901     4.0130     1.4158     3.7059     2.7806     2.0285 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    1.0739     0.0000 
   H  15    3.2400     2.3715     0.0000 
   H  16    3.0000     3.9666     5.4053     0.0000 



ATOMIC CHARGES
   O   1   -0.4795251651
   O   2   -0.4805652429
   O   3   -0.2492394728
   O   4   -0.2509485110
   N   5   -0.3179652170
   C   6    0.1133337854
   C   7    0.0702393962
   C   8    0.3222563711
   C   9    0.3067362657
   H  10    0.0579320500
   H  11    0.0398285958
   H  12    0.0398285958
   H  13    0.1189666270
   H  14    0.1189666270
   H  15    0.2951033402
   H  16    0.2950519549


BOND ANGLES
   8    1   15   C2   O3   HO    120.000
   9    2   16   C2   O3   HO    120.000
   6    5   13   C3   N3   HC    120.002
   6    5   14   C3   N3   HC    119.997
  13    5   14   HC   N3   HC    120.001
   5    6    7   N3   C3   C3    120.001
   5    6    8   N3   C3   C2    120.001
   5    6   10   N3   C3   HC     60.003
   7    6    8   C3   C3   C2    119.999
   7    6   10   C3   C3   HC    179.974
   8    6   10   C2   C3   HC     59.998
   6    7    9   C3   C3   C2    119.999
   6    7   11   C3   C3   HC     80.000
   6    7   12   C3   C3   HC    160.002
   9    7   11   C2   C3   HC    160.002
   9    7   12   C2   C3   HC     80.000
  11    7   12   HC   C3   HC     80.002
   1    8    3   O3   C2   O2    119.998
   1    8    6   O3   C2   C3    120.001
   3    8    6   O2   C2   C3    120.001
   2    9    4   O3   C2   O2    119.998
   2    9    7   O3   C2   C3    120.001
   4    9    7   O2   C2   C3    120.001


TORSION ANGLES
  15    1    8    3      0.026
  15    1    8    6    179.974
  16    2    9    4      0.026
  16    2    9    7    179.974
   7    6    5   13      0.026
   7    6    5   14    179.974
   8    6    5   13    179.974
   8    6    5   14      0.026
  10    6    5   13    179.974
  10    6    5   14      0.026
   5    6    7    9      0.026
   5    6    7   11    179.974
   5    6    7   12    179.974
   8    6    7    9    179.974
   8    6    7   11      0.026
   8    6    7   12      0.026
  10    6    7    9    179.974
  10    6    7   11      0.026
  10    6    7   12      0.026
   5    6    8    1      0.026
   5    6    8    3    179.974
   7    6    8    1    179.974
   7    6    8    3      0.026
  10    6    8    1      0.026
  10    6    8    3    179.974
   6    7    9    2    179.974
   6    7    9    4      0.026
  11    7    9    2      0.026
  11    7    9    4    179.974
  12    7    9    2      0.026
  12    7    9    4    179.974


CHIRAL ATOMS
  12    7    9    4    179.974