SMILES:S(=O)(=O)(Cc1ccc(C#N)cc1)Cl	

FORMULA: C8H6ClNO2S
MASS: 215.6567
EXACT MASS: 214.9807771
INTERATOMIC DISTANCES

              S   1      N   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    4.5931     0.0000 
   C   3    3.7803     0.8250     0.0000 
   O   4    0.8305     5.2669     4.4434     0.0000 
   O   5    0.8233     5.1510     4.3642     1.1665     0.0000 
   C   6    0.8233     4.1250     3.3000     1.1723     1.6466     0.0000 
  Cl   7    0.8233     3.9870     3.2040     1.6538     1.1643     1.1643 
   C   8    2.9741     1.6500     0.8250     3.6207     3.5945     2.4750 
   C   9    1.4280     3.3000     2.4750     1.9811     2.1802     0.8250 
   C  10    2.4750     2.1821     1.4280     3.2223     2.9741     2.1821 
   C  11    2.8601     2.1848     1.4321     3.3549     3.5975     2.1848 
   C  12    1.6500     2.9741     2.1821     2.4064     2.1821     1.4280 
   C  13    2.1856     2.9761     2.1848     2.5812     2.9763     1.4321 

             Cl   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    2.4487     0.0000 
   C   9    1.2415     1.6500     0.0000 
   C  10    1.8101     0.8233     1.4280     0.0000 
   C  11    2.5521     0.8305     1.4321     1.4333     0.0000 
   C  12    1.0242     1.4280     0.8233     0.8250     1.6538     0.0000 
   C  13    2.0702     1.4321     0.8305     1.6538     0.8250     1.4333 

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



ATOMIC CHARGES
   S   1    0.0658365004
   N   2   -0.1908306601
   C   3    0.1004129534
   O   4   -0.1570703518
   O   5   -0.1570703518
   C   6    0.1954296779
  Cl   7    0.0556915123
   C   8    0.0684292565
   C   9    0.0028283758
   C  10    0.0100059048
   C  11    0.0100059048
   C  12   -0.0018343611
   C  13   -0.0018343611


BOND ANGLES
  10    8   11  Car  Car  Car    120.150
   8   11   13  Car  Car  Car    119.782
  11    8   10  Car  Car  Car    120.150
   8   10   12  Car  Car  Car    120.069


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