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D-Alanyl-D-alanine
D-Alanyl-D-alanine ID: API-42809
CAS:923-16-0
Supplier:APIchem

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SMILES:O=C(NC(C)C(=O)O)C(N)C	ChemMol.com
FORMULA: C6H12N2O3
MASS: 160.1711
EXACT MASS: 160.0847923
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.6055     1.7321     0.0000 
   N   4    1.7320     2.6458     2.0000     0.0000 
   N   5    2.0000     5.1962     4.5826     2.6458     0.0000 
   C   6    2.0000     1.7321     1.7320     1.0000     3.4641     0.0000 
   C   7    1.7321     4.3590     3.6055     1.7321     1.0000     2.6458 
   C   8    1.0000     3.4641     2.9999     1.0000     1.7321     1.7320 
   C   9    1.7320     2.0000     2.6457     1.7320     3.6055     1.0000 
   C  10    2.6458     4.5826     3.4641     2.0000     1.7320     3.0000 
   C  11    2.9999     1.0001     1.0000     1.7320     4.3589     1.0000 
   H  12    2.3715     1.8397     1.2346     0.8743     3.5191     0.6200 
   H  13    2.2901     4.9340     4.0601     2.2901     0.8743     3.2380 
   H  14    2.2901     2.8292     1.7732     0.6200     2.8292     1.4158 
   H  15    1.1120     2.5559     2.9083     1.5200     3.0148     1.1766 
   H  16    1.8396     2.3716     3.2380     2.2901     3.8242     1.6200 
   H  17    2.3520     1.4956     2.5121     2.1114     4.2047     1.1766 
   H  18    2.5121     4.0019     2.8441     1.4956     2.1114     2.4825 
   H  19    3.2380     4.8213     3.5191     2.3716     2.2901     3.3533 
   H  20    2.9083     5.1725     4.0841     2.5559     1.5200     3.5505 
   H  21    2.6200     5.7415     5.0104     3.1408     0.6200     4.0130 
   H  22    1.7733     5.2331     4.8212     2.8292     0.6200     3.5191 
   H  23    4.2100     0.6200     1.8397     3.1408     5.7415     2.2901 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    3.0000     2.0000     0.0000 
   C  10    1.0000     1.7321     3.6056     0.0000 
   C  11    3.4641     2.6457     1.7320     3.6055     0.0000 
   H  12    2.6009     1.8396     1.6200     2.7431     0.8743     0.0000 
   H  13    0.6200     1.6200     3.6200     0.8743     4.0130     3.1408 
   H  14    1.8397     1.4158     2.2901     1.7733     1.8396     1.0000 
   H  15    2.4825     1.4955     0.6200     3.1879     2.1114     1.7346 
   H  16    3.3533     2.3715     0.6200     4.0601     2.2901     2.2400 
   H  17    3.5505     2.5558     0.6200     4.0751     1.5200     1.7346 
   H  18    1.1766     1.5201     3.1879     0.6200     3.0148     2.1650 
   H  19    1.6200     2.2901     4.0601     0.6200     3.8242     3.0000 
   H  20    1.1766     2.1115     4.0751     0.6200     4.2047     3.3363 
   H  21    1.4157     2.2901     4.2100     1.8396     4.8707     4.0130 
   H  22    1.4158     1.8397     3.4849     2.2901     4.4726     3.6793 
   H  23    4.8708     4.0130     2.6200     5.0105     1.4158     2.2901 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2901     0.0000 
   H  15    3.0986     2.1342     0.0000 
   H  16    3.9665     2.8736     0.8768     0.0000 
   H  17    4.1685     2.5889     1.2400     0.8768     0.0000 
   H  18    1.3470     1.1752     2.8451     3.6942     3.6056     0.0000 
   H  19    1.4158     2.0000     3.6942     4.5539     4.4823     0.8768 
   H  20    0.6950     2.3826     3.6056     4.4823     4.5805     1.2400 
   H  21    1.0000     3.2380     3.6259     4.4422     4.8031     2.3470 
   H  22    1.4674     3.1269     2.8694     3.6055     4.1017     2.5889 
   H  23    5.4271     3.2380     3.1721     2.9788     2.1060     4.4107 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.2900     1.4244     0.0000 
   H  22    2.8736     2.1342     1.0739     0.0000 
   H  23    5.1928     5.6147     6.2700     5.8080     0.0000 



ATOMIC CHARGES
   O   1   -0.2741011559
   O   2   -0.4793337079
   O   3   -0.2489248174
   N   4   -0.3012888560
   N   5   -0.3201592354
   C   6    0.1173913811
   C   7    0.0794385915
   C   8    0.2302079634
   C   9   -0.0362062667
   C  10   -0.0413544922
   C  11    0.3249809676
   H  12    0.0611395289
   H  13    0.0551364380
   H  14    0.1495489281
   H  15    0.0252806725
   H  16    0.0252806725
   H  17    0.0252806725
   H  18    0.0249288714
   H  19    0.0249288714
   H  20    0.0249288714
   H  21    0.1188916207
   H  22    0.1188916207
   H  23    0.2951128596


BOND ANGLES
  11    2   23   C2   O3   HO    120.000
   6    4    8   C3  Nam   C2    119.999
   6    4   14   C3  Nam   HC    120.001
   8    4   14   C2  Nam   HC    120.001
   7    5   21   C3   N3   HC    119.998
   7    5   22   C3   N3   HC    120.001
  21    5   22   HC   N3   HC    120.002
   4    6    9  Nam   C3   C3    120.001
   4    6   11  Nam   C3   C2    119.999
   4    6   12  Nam   C3   HC     59.999
   9    6   11   C3   C3   C2    120.001
   9    6   12   C3   C3   HC    179.974
  11    6   12   C2   C3   HC     59.999
   5    7    8   N3   C3   C2    120.001
   5    7   10   N3   C3   C3    120.001
   5    7   13   N3   C3   HC     60.002
   8    7   10   C2   C3   C3    119.998
   8    7   13   C2   C3   HC    179.974
  10    7   13   C3   C3   HC     59.998
   1    8    4   O2   C2  Nam    120.001
   1    8    7   O2   C2   C3    119.998
   4    8    7  Nam   C2   C3    120.001
   6    9   15   C3   C3   HC     90.000
   6    9   16   C3   C3   HC    179.974
   6    9   17   C3   C3   HC     90.000
  15    9   16   HC   C3   HC     90.000
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   7   10   18   C3   C3   HC     90.000
   7   10   19   C3   C3   HC    179.974
   7   10   20   C3   C3   HC     90.000
  18   10   19   HC   C3   HC     90.000
  18   10   20   HC   C3   HC    179.974
  19   10   20   HC   C3   HC     90.000
   2   11    3   O3   C2   O2    119.998
   2   11    6   O3   C2   C3    120.001
   3   11    6   O2   C2   C3    120.001


TORSION ANGLES
  23    2   11    3      0.026
  23    2   11    6    179.974
   8    4    6    9      0.026
   8    4    6   11    179.974
   8    4    6   12    179.974
  14    4    6    9    179.974
  14    4    6   11      0.026
  14    4    6   12      0.026
   6    4    8    1      0.026
   6    4    8    7    179.974
  14    4    8    1    179.974
  14    4    8    7      0.026
  21    5    7    8    179.974
  21    5    7   10      0.026
  21    5    7   13      0.026
  22    5    7    8      0.026
  22    5    7   10    179.974
  22    5    7   13    179.974
   4    6    9   15      0.026
   4    6    9   16    180.000
   4    6    9   17    179.974
  11    6    9   15    179.974
  11    6    9   16    180.000
  11    6    9   17      0.026
  12    6    9   15    180.000
  12    6    9   16    180.000
  12    6    9   17    180.000
   4    6   11    2    179.974
   4    6   11    3      0.026
   9    6   11    2      0.026
   9    6   11    3    179.974
  12    6   11    2    179.974
  12    6   11    3      0.026
   5    7    8    1      0.026
   5    7    8    4    179.974
  10    7    8    1    179.974
  10    7    8    4      0.026
  13    7    8    1    179.974
  13    7    8    4      0.026
   5    7   10   18    179.974
   5    7   10   19    180.000
   5    7   10   20      0.026
   8    7   10   18      0.026
   8    7   10   19    180.000
   8    7   10   20    179.974
  13    7   10   18    179.974
  13    7   10   19    180.000
  13    7   10   20      0.026


CHIRAL ATOMS
  13    7   10   20      0.026
  13    7   10   20      0.026