SMILES:c1(ccc(cc1)S(=O)(=O)C)O	

FORMULA: C7H8O3S
MASS: 172.2016
EXACT MASS: 172.0194151
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8463     0.0000 
   C   3    1.4657     0.8462     0.0000 
   C   4    1.6925     1.4658     0.8463     0.0000 
   C   5    1.4657     1.6925     1.4658     0.8463     0.0000 
   C   6    0.8463     1.4658     1.6925     1.4658     0.8462     0.0000 
   S   7    2.5387     2.2390     1.4658     0.8462     1.4658     2.2390 
   O   8    2.6760     2.6399     2.0261     1.1967     1.2744     2.1186 
   O   9    2.6760     2.1186     1.2745     1.1968     2.0261     2.6400 
   C  10    3.3850     3.0512     2.2390     1.6925     2.2390     3.0512 
   O  11    0.8463     1.4658     2.2390     2.5388     2.2390     1.4658 

              S   7      O   8      O   9      C  10      O  11
              -------------------------------------------------------
   S   7    0.0000 
   O   8    0.8462     0.0000 
   O   9    0.8463     1.6925     0.0000 
   C  10    0.8463     1.1968     1.1968     0.0000 
   O  11    3.3850     3.4892     3.4892     4.2313     0.0000 



ATOMIC CHARGES
   C   1    0.1958248460
   C   2    0.0433448920
   C   3    0.0216238580
   C   4    0.1059273513
   C   5    0.0216238580
   C   6    0.0433448920
   S   7    0.0104518102
   O   8   -0.1685739872
   O   9   -0.1685739872
   C  10    0.1815756408
   O  11   -0.2865691740


BOND ANGLES
   6    1    2  Car  Car  Car    120.005
   1    2    3  Car  Car  Car    119.998
  11    1    2   O3  Car  Car    119.998
   1    2    3  Car  Car  Car    119.998
   7    4    5  So2  Car  Car    120.004
   4    5    6  Car  Car  Car    120.004
   2    1    6  Car  Car  Car    120.005
  11    1    6   O3  Car  Car    119.998
   9    7    8   O2  So2   O2    179.974
  10    7    8   C3  So2   O2     90.000
   8    7    9   O2  So2   O2    179.974
  10    7    9   C3  So2   O2     90.000
   8    7   10   O2  So2   C3     90.000
   9    7   10   O2  So2   C3     90.000
   5    4    7  Car  Car  So2    120.004
   4    7    8  Car  So2   O2     90.000
   4    7    9  Car  So2   O2     90.000
   4    7   10  Car  So2   C3    179.974
   2    1   11  Car  Car   O3    119.998
   6    1   11  Car  Car   O3    119.998


TORSION ANGLES
   6    1    2    3      0.026
  11    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   7    4    5    6    179.974
   4    5    6    1      0.026
   2    1    6    5      0.026
  11    1    6    5    179.974
   3    4    7    8    179.974
   3    4    7    9      0.026
   3    4    7   10    180.000
   5    4    7    8      0.026
   5    4    7    9    179.974
   5    4    7   10    180.000