SMILES:c1(c(O)cccc1)Br	

FORMULA: C6H5BrO
MASS: 173.0073
EXACT MASS: 171.9523768
INTERATOMIC DISTANCES

              C   1      C   2     Br   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
  Br   3    0.7504     1.2993     0.0000 
   O   4    1.2993     0.7504     1.5000     0.0000 
   C   5    0.7504     1.2993     1.3000     1.9849     0.0000 
   C   6    1.2993     0.7504     1.9849     1.3000     1.5000     0.0000 
   C   7    1.3000     1.5008     1.9857     2.2512     0.7504     1.2993 
   C   8    1.5008     1.3000     2.2512     1.9857     1.2993     0.7504 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    0.7500     0.0000 



ATOMIC CHARGES
   C   1    0.0734229676
   C   2    0.2018160773
  Br   3   -0.0456741876
   O   4   -0.2860432714
   C   5    0.0099076283
   C   6    0.0425459310
   C   7    0.0007110486
   C   8    0.0033138061


BOND ANGLES
   8    6    2  Car  Car  Car    120.037
   6    2    1  Car  Car  Car    119.982
   2    6    8  Car  Car  Car    120.037
   6    8    7  Car  Car  Car    119.982


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