SMILES:O(c1ccc(I)cc1)c1ccccc1	

FORMULA: C12H9IO
MASS: 296.1037
EXACT MASS: 295.9698129
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      I   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8269     0.0000 
   C   3    2.4714     1.6445     0.0000 
   C   4    0.8292     1.4337     2.9733     0.0000 
   I   5    3.2947     2.4678     0.8233     3.7778     0.0000 
   C   6    1.4280     0.8250     1.4292     2.1861     2.1803     0.0000 
   C   7    1.4167     0.8125     1.4306     1.6415     2.1852     1.4238 
   C   8    2.1761     1.4208     0.8250     2.4699     1.4301     1.6487 
   C   9    2.1829     1.4280     0.8254     2.8617     1.4250     0.8269 
   C  10    1.4337     1.6542     2.8559     0.8269     3.5926     2.4792 
   C  11    1.4280     2.1829     3.7751     0.8212     4.5864     2.8559 
   C  12    2.1888     2.8658     4.3685     1.4321     5.1540     3.6017 
   C  13    2.1874     2.4792     3.5945     1.4301     4.2839     3.3042 
   C  14    2.4792     2.9812     4.2901     1.6500     5.0209     3.7859 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8284     0.0000 
   C   9    1.6500     1.4295     0.0000 
   C  10    1.4254     2.1774     2.9782     0.0000 
   C  11    2.4627     3.2911     3.5951     1.4292     0.0000 
   C  12    2.9732     3.7809     4.2938     1.6574     0.8292     0.0000 
   C  13    2.1820     2.8538     3.7844     0.8250     1.6523     1.4375 
   C  14    2.8596     3.5975     4.3723     1.4342     1.4275     0.8233 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8341     0.0000 



ATOMIC CHARGES
   O   1   -0.4534963044
   C   2    0.1453246026
   C   3    0.0302629586
   C   4    0.1452977540
   I   5   -0.0425205217
   C   6    0.0379274912
   C   7    0.0379274912
   C   8    0.0089129769
   C   9    0.0089129769
   C  10    0.0374925254
   C  11    0.0374925254
   C  12    0.0031317342
   C  13    0.0031317342
   C  14    0.0002020558


BOND ANGLES
   9    3    8  Car  Car  Car    120.029
   3    8    7  Car  Car  Car    119.821
  13   14   12  Car  Car  Car    120.293
  14   12   11  Car  Car  Car    119.495
   8    3    9  Car  Car  Car    120.029
   3    9    6  Car  Car  Car    119.756
  12   14   13  Car  Car  Car    120.293
  14   13   10  Car  Car  Car    119.638


TORSION ANGLES
   6    2    1    4    179.974
   7    2    1    4      0.026
   5    3    8    7    179.974
   9    3    8    7      0.026
  10    4    1    2      0.026
  11    4    1    2    179.974
   9    6    2    1    179.974
   9    6    2    7      0.026
   8    7    2    1    179.974
   8    7    2    6      0.026
   3    8    7    2      0.026
   3    9    6    2      0.026
  13   10    4    1    179.974
  13   10    4   11      0.026
  12   11    4    1    179.974
  12   11    4   10      0.026
  14   12   11    4      0.026
  14   13   10    4      0.026
  13   14   12   11      0.026
   8    3    9    6      0.026
   5    3    9    6    179.974
  12   14   13   10      0.026