SMILES:C(=O)c1cc(c(cc1)I)O	

FORMULA: C7H5IO2
MASS: 248.0179
EXACT MASS: 247.9334274
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    1.4658     0.8463     0.0000 
   C   4    2.2391     1.4658     0.8463     0.0000 
   C   5    2.5388     1.6925     1.4658     0.8462     0.0000 
   C   6    2.2390     1.4657     1.6925     1.4657     0.8463     0.0000 
   C   7    1.4658     0.8462     1.4658     1.6925     1.4658     0.8463 
   O   8    0.8462     1.4657     2.2390     2.9315     3.0512     2.5387 
   I   9    3.3850     2.5387     2.2389     1.4656     0.8462     1.4657 
   O  10    2.9315     2.2390     1.4657     0.8462     1.4657     2.2389 

              C   7      O   8      I   9      O  10
              --------------------------------------------
   C   7    0.0000 
   O   8    1.6924     0.0000 
   I   9    2.2389     3.8779     0.0000 
   O  10    2.5387     3.6887     1.6925     0.0000 



ATOMIC CHARGES
   C   1    0.2342544285
   C   2    0.0454176931
   C   3    0.0457580297
   C   4    0.2010774898
   C   5    0.0689288772
   C   6    0.0090921297
   C   7    0.0039273291
   O   8   -0.2831433009
   I   9   -0.0391974836
   O  10   -0.2861151927


BOND ANGLES
   8    1    2   O2   C2  Car    119.990
   1    2    3   C2  Car  Car    119.993
   1    2    7   C2  Car  Car    120.004
   7    2    3  Car  Car  Car    120.004
   2    3    4  Car  Car  Car    119.993
  10    4    5   O3  Car  Car    120.007
   4    5    6  Car  Car  Car    119.998
   4    5    9  Car  Car    I    120.001
   9    5    6    I  Car  Car    120.001
   5    6    7  Car  Car  Car    120.005
   3    2    7  Car  Car  Car    120.004
   2    1    8  Car   C2   O2    119.990
   6    5    9  Car  Car    I    120.001
   5    4   10  Car  Car   O3    120.007


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