Sign In Join Free

Products Information

DL-Cystine
DL-Cystine ID: API-42811
CAS:923-32-0
Supplier:APIchem

Get a quote


SMILES:S(SCC(N)C(=O)O)CC(N)C(=O)O	ChemMol.com
FORMULA: C6H12N2O4S2
MASS: 240.3005
EXACT MASS: 240.0238489
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.0000     0.0000 
   O   3    3.0000     3.6056     0.0000 
   O   4    4.3589     3.4641     7.0000     0.0000 
   O   5    3.4641     4.3589     1.7321     7.8102     0.0000 
   O   6    3.6056     3.0000     6.5575     1.7320     7.0000     0.0000 
   N   7    2.0000     3.0000     2.6458     6.2450     2.0000     5.1962 
   N   8    3.0000     2.0000     5.1962     2.0000     6.2450     2.6458 
   C   9    1.7320     2.6457     1.7321     6.0828     1.7320     5.2915 
   C  10    2.6458     1.7321     5.2916     1.7320     6.0828     1.7320 
   C  11    1.0000     1.7320     2.0000     5.1962     2.6457     4.5826 
   C  12    1.7321     1.0001     4.5827     2.6457     5.1962     2.0000 
   C  13    2.6457     3.4641     1.0001     6.9282     1.0000     6.2450 
   C  14    3.4641     2.6458     6.2450     1.0000     6.9282     1.0000 
   H  15    2.5045     3.4601     1.9294     6.8609     1.0828     5.9601 
   H  16    3.4601     2.5045     5.9601     1.0828     6.8609     1.9293 
   H  17    1.0813     1.4156     2.1943     4.8211     3.1512     4.3998 
   H  18    1.5968     2.1829     1.4332     5.6149     2.4059     5.1245 
   H  19    1.4156     1.0813     4.3998     3.1512     4.8211     2.1943 
   H  20    2.1829     1.5968     5.1245     2.4059     5.6148     1.4332 
   H  21    1.7733     2.7431     3.1409     5.8142     2.6200     4.6695 
   H  22    2.6200     3.6200     2.8292     6.8428     1.7732     5.7415 
   H  23    3.6200     2.6200     5.7415     1.7733     6.8428     2.8292 
   H  24    2.7431     1.7732     4.6695     2.6200     5.8142     3.1408 
   H  25    3.6200     4.2100     0.6200     7.5792     1.8397     7.1725 
   H  26    4.8708     4.0130     7.5792     0.6200     8.3333     1.8397 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.0000     0.0000 
   C   9    1.0000     4.5826     0.0000 
   C  10    4.5826     1.0001     4.3589     0.0000 
   C  11    1.7320     3.6055     1.0000     3.4641     0.0000 
   C  12    3.6056     1.7321     3.4641     1.0000     2.6458     0.0000 
   C  13    1.7320     5.2915     1.0000     5.1962     1.7320     4.3589 
   C  14    5.2915     1.7321     5.1962     1.0000     4.3589     1.7320 
   H  15    0.9341     5.4196     0.8500     5.1500     1.8500     4.2217 
   H  16    5.4197     0.9341     5.1500     0.8500     4.2217     1.8500 
   H  17    2.3451     3.1102     1.5967     3.1022     0.6200     2.4060 
   H  18    2.0295     3.8982     1.0812     3.8918     0.6200     3.1513 
   H  19    3.1102     2.3451     3.1022     1.5967     2.4059     0.6200 
   H  20    3.8982     2.0295     3.8917     1.0812     3.1512     0.6199 
   H  21    0.6201     4.7206     1.4158     4.2029     1.8397     3.2069 
   H  22    0.6200     5.6200     1.4158     5.1927     2.2901     4.2101 
   H  23    5.6200     0.6200     5.1927     1.4158     4.2100     2.2901 
   H  24    4.7206     0.6200     4.2029     1.4158     3.2069     1.8397 
   H  25    3.1408     5.7415     2.2901     5.8809     2.6200     5.1928 
   H  26    6.7056     2.6200     6.6018     2.2900     5.7415     3.1407 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0828     0.0000 
   H  15    0.9341     5.9475     0.0000 
   H  16    5.9475     0.9341     5.9574     0.0000 
   H  17    2.1828     4.0507     2.4418     3.8021     0.0000 
   H  18    1.4155     4.8282     1.8462     4.5991     0.7971     0.0000 
   H  19    4.0507     2.1829     3.8020     2.4418     2.3122     2.9753 
   H  20    4.8281     1.4155     4.5990     1.8462     2.9753     3.6918 
   H  21    2.2901     4.8399     1.5505     5.0507     2.3981     2.2860 
   H  22    1.8396     5.8809     0.9071     6.0325     2.9097     2.4959 
   H  23    5.8808     1.8397     6.0325     0.9072     3.6980     4.4781 
   H  24    4.8399     2.2901     5.0507     1.5505     2.6630     3.4290 
   H  25    1.4158     6.8429     2.3324     6.5295     2.7951     2.0484 
   H  26    7.4716     1.4158     7.3610     1.6999     5.3920     6.1817 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.6630     3.4289     0.0000 
   H  22    3.6980     4.4781     1.0739     0.0000 
   H  23    2.9097     2.4959     5.3371     6.2400     0.0000 
   H  24    2.3980     2.2859     4.5097     5.3371     1.0739     0.0000 
   H  25    5.0189     5.7400     3.6740     3.2380     6.2700     5.1962 
   H  26    3.5955     2.8161     6.2450     7.2920     2.3716     3.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    8.1644     0.0000 



ATOMIC CHARGES
   S   1   -0.0909737611
   S   2   -0.0909737611
   O   3   -0.4795152727
   O   4   -0.4795152727
   O   5   -0.2492234824
   O   6   -0.2492234824
   N   7   -0.3177283772
   N   8   -0.3177283772
   C   9    0.1130605194
   C  10    0.1130605194
   C  11    0.0294916847
   C  12    0.0294916847
   C  13    0.3225521105
   C  14    0.3225521105
   H  15    0.0582447114
   H  16    0.0582447114
   H  17    0.0405152637
   H  18    0.0405152637
   H  19    0.0405152637
   H  20    0.0405152637
   H  21    0.1189788983
   H  22    0.1189788983
   H  23    0.1189788983
   H  24    0.1189788983
   H  25    0.2951035434
   H  26    0.2951035434


BOND ANGLES
   2    1   11   S3   S3   C3    120.001
   1    2   12   S3   S3   C3    119.998
  13    3   25   C2   O3   HO    120.000
  14    4   26   C2   O3   HO    120.002
   9    7   21   C3   N3   HC    120.002
   9    7   22   C3   N3   HC    120.001
  21    7   22   HC   N3   HC    119.997
  10    8   23   C3   N3   HC    119.998
  10    8   24   C3   N3   HC    120.000
  23    8   24   HC   N3   HC    120.002
   7    9   11   N3   C3   C3    120.001
   7    9   13   N3   C3   C2    119.999
   7    9   15   N3   C3   HC     59.999
  11    9   13   C3   C3   C2    120.001
  11    9   15   C3   C3   HC    179.974
  13    9   15   C2   C3   HC     59.999
   8   10   12   N3   C3   C3    119.998
   8   10   14   N3   C3   C2    120.001
   8   10   16   N3   C3   HC     60.002
  12   10   14   C3   C3   C2    120.001
  12   10   16   C3   C3   HC    179.974
  14   10   16   C2   C3   HC     59.999
   1   11    9   S3   C3   C3    120.001
   1   11   17   S3   C3   HC     80.004
   1   11   18   S3   C3   HC    160.002
   9   11   17   C3   C3   HC    159.996
   9   11   18   C3   C3   HC     79.997
  17   11   18   HC   C3   HC     79.999
   2   12   10   S3   C3   C3    119.998
   2   12   19   S3   C3   HC     79.998
   2   12   20   S3   C3   HC    160.007
  10   12   19   C3   C3   HC    160.004
  10   12   20   C3   C3   HC     79.995
  19   12   20   HC   C3   HC     80.009
   3   13    5   O3   C2   O2    119.998
   3   13    9   O3   C2   C3    120.001
   5   13    9   O2   C2   C3    120.001
   4   14    6   O3   C2   O2    120.001
   4   14   10   O3   C2   C3    120.001
   6   14   10   O2   C2   C3    119.999


TORSION ANGLES
  11    1    2   12    179.974
   2    1   11    9    179.974
   2    1   11   17      0.026
   2    1   11   18      0.026
   1    2   12   10    179.974
   1    2   12   19      0.026
   1    2   12   20      0.026
  25    3   13    5      0.026
  25    3   13    9    179.974
  26    4   14    6      0.026
  26    4   14   10    179.974
  21    7    9   11      0.026
  21    7    9   13    179.974
  21    7    9   15    179.974
  22    7    9   11    179.974
  22    7    9   13      0.026
  22    7    9   15      0.026
  23    8   10   12    179.974
  23    8   10   14      0.026
  23    8   10   16      0.026
  24    8   10   12      0.026
  24    8   10   14    179.974
  24    8   10   16    179.974
   7    9   11    1      0.026
   7    9   11   17    179.974
   7    9   11   18    179.974
  13    9   11    1    179.974
  13    9   11   17      0.026
  13    9   11   18      0.026
  15    9   11    1    180.000
  15    9   11   17    180.000
  15    9   11   18    180.000
   7    9   13    3    179.974
   7    9   13    5      0.026
  11    9   13    3      0.026
  11    9   13    5    179.974
  15    9   13    3    179.974
  15    9   13    5      0.026
   8   10   12    2      0.026
   8   10   12   19    179.974
   8   10   12   20    179.974
  14   10   12    2    179.974
  14   10   12   19      0.026
  14   10   12   20      0.026
  16   10   12    2    180.000
  16   10   12   19    180.000
  16   10   12   20    180.000
   8   10   14    4      0.026
   8   10   14    6    179.974
  12   10   14    4    179.974
  12   10   14    6      0.026
  16   10   14    4      0.026
  16   10   14    6    179.974


CHIRAL ATOMS
  16   10   14    6    179.974
  16   10   14    6    179.974