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2-Thioxanthine
2-Thioxanthine ID: API-45833
CAS:2487-40-3
Supplier:APIchem

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SMILES:S=c1[nH]c2nc[nH]c2c(=O)[nH]1	ChemMol.com
FORMULA: C5H4N4OS
MASS: 168.1765
EXACT MASS: 168.0105818
INTERATOMIC DISTANCES

              S   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    1.7320     3.0000     0.0000 
   N   4    3.9773     2.1710     2.5576     0.0000 
   N   5    1.7320     1.7320     1.7320     2.6956     0.0000 
   N   6    3.5497     3.3393     1.8228     1.6094     2.9792     0.0000 
   C   7    3.0000     1.7321     1.7321     0.9941     1.7321     1.6117 
   C   8    2.6458     2.6458     1.0001     1.6117     2.0000     0.9941 
   C   9    2.6457     1.0000     2.0000     1.8228     1.0000     2.5576 
   C  10    1.0000     2.6457     1.0000     2.9792     1.0000     2.6956 
   C  11    4.2473     3.1210     2.5962     0.9940     3.3000     0.9940 
   H  12    1.8396     3.6200     0.6200     3.0271     2.2901     1.9872 
   H  13    4.4380     2.0945     3.1226     0.6200     3.0069     2.2071 
   H  14    1.8397     1.8396     2.2900     3.2152     0.6200     3.5979 
   H  15    4.8521     3.6188     3.1774     1.4478     3.9140     1.4478 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    2.0000     1.7321     1.7320     0.0000 
   C  11    1.6094     1.6094     2.5962     3.3000     0.0000 
   H  12    2.2901     1.4158     2.6200     1.4158     2.8922     0.0000 
   H  13    1.4478     2.2100     2.0432     3.4394     1.4478     3.6199 
   H  14    2.2901     2.6200     1.4157     1.4158     3.8842     2.8059 
   H  15    2.2072     2.2072     3.1774     3.9140     0.6200     3.4235 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.4575     0.0000 
   H  15    1.7220     4.4924     0.0000 



ATOMIC CHARGES
   S   1   -0.0129647679
   O   2   -0.2654692749
   N   3   -0.3184545200
   N   4   -0.3389182628
   N   5   -0.3010111257
   N   6   -0.2181769676
   C   7    0.1483217514
   C   8    0.1633139194
   C   9    0.2776687973
   C  10    0.1595288748
   C  11    0.0962670119
   H  12    0.1692810389
   H  13    0.1670021016
   H  14    0.1708705655
   H  15    0.1027408581


BOND ANGLES
   8    3   10  Car  Nar  Car    120.001
   8    3   12  Car  Nar   HC    119.998
  10    3   12  Car  Nar   HC    120.001
   7    4   11  Car  Nar  Car    108.101
   7    4   13  Car  Nar   HC    125.949
  11    4   13  Car  Nar   HC    125.950
   9    5   10  Car  Nar  Car    120.001
   9    5   14  Car  Nar   HC    119.998
  10    5   14  Car  Nar   HC    120.002
   8    6   11  Car  Nar  Car    108.101
   4    7    8  Nar  Car  Car    107.850
   4    7    9  Nar  Car  Car    132.152
   8    7    9  Car  Car  Car    119.998
   3    8    6  Nar  Car  Nar    132.152
   3    8    7  Nar  Car  Car    119.998
   6    8    7  Nar  Car  Car    107.850
   2    9    5   O2  Car  Nar    120.001
   2    9    7   O2  Car  Car    119.998
   5    9    7  Nar  Car  Car    120.001
   1   10    3   S2  Car  Nar    119.999
   1   10    5   S2  Car  Nar    120.001
   3   10    5  Nar  Car  Nar    120.001
   4   11    6  Nar  Car  Nar    108.098
   4   11   15  Nar  Car   HC    125.951
   6   11   15  Nar  Car   HC    125.951


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