SMILES:c1(sc(cc1)C=O)SC	

FORMULA: C6H6OS2
MASS: 158.2412
EXACT MASS: 157.9860068
INTERATOMIC DISTANCES

              C   1      S   2      C   3      C   4      C   5      S   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    1.4183     0.0000 
   C   3    2.3127     1.4251     0.0000 
   C   4    1.4153     2.2848     2.3037     0.0000 
   C   5    2.3104     2.2769     1.3914     1.4500     0.0000 
   S   6    1.4389     2.5491     3.7077     2.5456     3.7103     0.0000 
   C   7    3.7216     2.5708     1.4524     3.7132     2.5285     5.0629 
   O   8    4.4042     3.0206     2.5127     4.7876     3.8251     5.5409 
   C   9    2.3695     2.7804     4.1824     3.7394     4.6197     1.4585 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    1.4580     0.0000 
   C   9    5.3099     5.3967     0.0000 



ATOMIC CHARGES
   C   1    0.0547180210
   S   2   -0.0773569046
   C   3    0.0721127766
   C   4    0.0132979628
   C   5    0.0108272464
   S   6   -0.1062877847
   C   7    0.2406064849
   O   8   -0.2825864875
   C   9    0.0746686851


BOND ANGLES
   3    5    4  Car  Car  Car    108.327
   5    4    1  Car  Car  Car    107.475
   4    5    3  Car  Car  Car    108.327
   5    3    2  Car  Car   S2    107.874


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    6    179.974
   7    3    2    1    179.974
   5    3    2    1      0.026
   5    4    1    2      0.026
   5    4    1    6    179.974
   3    5    4    1      0.026
   9    6    1    2      0.026
   9    6    1    4    179.974
   8    7    3    2      0.026
   8    7    3    5    179.974
   4    5    3    2      0.026
   4    5    3    7    179.974