SMILES:c1(Br)ccc(cc1)O	

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

              C   1      C   2     Br   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5008     0.0000 
  Br   3    0.7504     2.2512     0.0000 
   C   4    0.7504     1.2993     1.3000     0.0000 
   C   5    0.7500     1.3000     1.2993     1.2993     0.0000 
   C   6    1.3000     0.7500     1.9857     0.7504     1.5008     0.0000 
   C   7    1.2993     0.7504     1.9849     1.5000     0.7504     1.2993 
   O   8    2.2512     0.7504     3.0017     1.9849     1.9857     1.2993 

              C   7      O   8
              ----------------------
   C   7    0.0000 
   O   8    1.3000     0.0000 



ATOMIC CHARGES
   C   1    0.0347695962
   C   2    0.1957764574
  Br   3   -0.0489963078
   C   4    0.0099769378
   C   5    0.0099769378
   C   6    0.0425330923
   C   7    0.0425330923
   O   8   -0.2865698058


BOND ANGLES
   6    2    7  Car  Car  Car    119.982
   2    7    5  Car  Car  Car    120.037
   7    2    6  Car  Car  Car    119.982
   2    6    4  Car  Car  Car    119.982


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