SMILES:c1c(ncc(c1)OC)Br	ChemMol.com

FORMULA: C6H6BrNO
MASS: 188.0219
EXACT MASS: 186.9632758
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0377     0.5974     0.0000 
   C   4    1.1985     1.0375     0.6011     0.0000 
   C   5    1.0375     1.1985     1.0399     0.6000     0.0000 
   C   6    0.5974     1.0377     1.2000     1.0399     0.6011     0.0000 
  Br   7    1.0399     0.6011     1.0375     1.5870     1.7996     1.5863 
   O   8    1.5869     1.7995     1.5891     1.0398     0.6010     1.0417 
   C   9    2.0169     2.1137     1.7666     1.1661     0.9797     1.5235 

             Br   7      O   8      C   9
              ---------------------------------
  Br   7    0.0000 
   O   8    2.4006     0.0000 
   C   9    2.7037     0.5303     0.0000 



ATOMIC CHARGES
   C   1    0.0291089311
   C   2    0.1156042457
   N   3   -0.2339622634
   C   4    0.1361589786
   C   5    0.1578535078
   C   6    0.0405818865
  Br   7   -0.0280333844
   O   8   -0.4698547367
   C   9    0.2525428349


BOND ANGLES
   6    5    8  Car  Car   O3    120.118
   5    8    9  Car   O3   C3    119.860
   3    2    7  Nar  Car   Br    119.917
   7    2    3   Br  Car  Nar    119.917
   2    3    4  Car  Nar  Car    119.917
   8    5    6   O3  Car  Car    120.118
   5    6    1  Car  Car  Car    119.917


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