SMILES:S(=O)(=O)(CC#N)c1ccc(cc1)C	

FORMULA: C9H9NO2S
MASS: 195.2383
EXACT MASS: 195.0353995
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.9831     0.0000 
   C   3    0.7500     1.2972     0.0000 
   C   4    0.7500     2.7033     1.5000     0.0000 
   C   5    1.2993     0.7500     0.7504     1.9845     0.0000 
   O   6    0.7525     1.9790     0.7483     1.3029     1.4987     0.0000 
   O   7    0.7504     1.5000     0.7504     1.2993     0.7500     1.3000 
   C   8    1.2972     3.0000     1.9831     0.7468     2.2500     1.9854 
   C   9    1.2956     3.2640     1.9805     0.7483     2.5949     1.5000 
   C  10    1.9819     3.9650     2.7012     1.2978     3.2674     2.2500 
   C  11    1.9909     3.7583     2.7113     1.3044     3.0083     2.6073 
   C  12    2.2500     4.1772     3.0000     1.5001     3.4394     2.7054 
   C  13    3.0000     4.9192     3.7500     2.2500     4.1779     3.4388 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.5000     0.0000 
   C   9    1.9818     1.2958     0.0000 
   C  10    2.5970     1.4987     0.7500     0.0000 
   C  11    2.2583     0.7583     1.5035     1.3001     0.0000 
   C  12    2.7073     1.3035     1.2967     0.7454     0.7535     0.0000 
   C  13    3.4394     1.9872     1.9844     1.2988     1.2963     0.7500 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   S   1    0.0232741646
   N   2   -0.1940284102
   C   3    0.2599586065
   C   4    0.1068351001
   C   5    0.0996488276
   O   6   -0.1675923018
   O   7   -0.1675923018
   C   8    0.0180581501
   C   9    0.0180581501
   C  10   -0.0029384178
   C  11   -0.0029384178
   C  12   -0.0217708089
   C  13    0.0310276592


BOND ANGLES
  11   12   10  Car  Car  Car    120.300
  12   10    9  Car  Car  Car    120.259
  10   12   11  Car  Car  Car    120.300
  12   11    8  Car  Car  Car    119.120


TORSION ANGLES
   5    3    1    4    180.000
   5    3    1    6    179.974
   5    3    1    7      0.026
   8    4    1    3    180.000
   8    4    1    6    179.974
   8    4    1    7      0.026
   9    4    1    3    180.000
   9    4    1    6      0.026
   9    4    1    7    179.974
   2    5    3    1    179.974
  11    8    4    1    179.974
  11    8    4    9      0.026
  10    9    4    1    179.974
  10    9    4    8      0.026
  12   10    9    4      0.026
  12   11    8    4      0.026
  13   12   10    9    179.974
  11   12   10    9      0.026
  10   12   11    8      0.026
  13   12   11    8    179.974