SMILES:c1c(c(cc(c1)C=O)F)S(=O)(=O)C	

FORMULA: C8H7FO3S
MASS: 202.2028
EXACT MASS: 202.0099933
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8241     0.0000 
   C   7    2.1808     2.4775     2.1880     1.4339     0.8250     1.4283 
   O   8    2.4727     2.9769     2.8630     2.1881     1.4290     1.6498 
   F   9    2.1851     1.4294     0.8250     1.4308     2.1886     2.4780 
   S  10    1.4312     0.8250     1.4296     2.1853     2.4775     2.1835 
   C  11    2.1843     1.6519     2.1876     2.9808     3.3044     2.9751 
   O  12    1.9799     1.1693     1.2466     2.0718     2.6168     2.5785 
   O  13    1.2383     1.1628     1.9723     2.5713     2.6038     2.0591 

              C   7      O   8      F   9      S  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8250     0.0000 
   F   9    2.8647     3.6023     0.0000 
   S  10    3.3025     3.7822     1.6509     0.0000 
   C  11    4.1294     4.5954     2.1900     0.8270     0.0000 
   O  12    3.4101     4.0264     1.0264     0.8250     1.1707     0.0000 
   O  13    3.3960     3.7075     2.3990     0.8250     1.1670     1.6500 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.0207454399
   C   2    0.1330222413
   C   3    0.1571953496
   C   4    0.0342542950
   C   5    0.0445244129
   C   6    0.0047498748
   C   7    0.2342244460
   O   8   -0.2831437123
   F   9   -0.2028132109
   S  10    0.0125894827
   C  11    0.1816622007
   O  12   -0.1685054099
   O  13   -0.1685054099


BOND ANGLES
   6    5    7  Car  Car   C2    120.020
   5    7    8  Car   C2   O2    120.002
   9    3    4    F  Car  Car    120.001
   3    4    5  Car  Car  Car    119.794
   4    3    9  Car  Car    F    120.001
   3    2   10  Car  Car  So2    120.035
   2   10   11  Car  So2   C3    179.498
   2   10   12  Car  So2   O2     90.249
   2   10   13  Car  So2   O2     89.614
  10    2    3  So2  Car  Car    120.035
   2    3    4  Car  Car  Car    120.000
   2    3    9  Car  Car    F    119.999
  12   10   11   O2  So2   C3     90.253
  13   10   11   O2  So2   C3     89.884
   7    5    6   C2  Car  Car    120.020
   5    6    1  Car  Car  Car    120.135
  11   10   12   C3  So2   O2     90.253
  13   10   12   O2  So2   O2    179.863
  11   10   13   C3  So2   O2     89.884
  12   10   13   O2  So2   O2    179.863


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