SMILES:n1c(ccc(c1)Br)O	

FORMULA: C5H4BrNO
MASS: 173.9954
EXACT MASS: 172.9476258
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7576     0.0000 
   C   3    0.7396     1.2958     0.0000 
   C   4    1.2859     1.4931     0.7417     0.0000 
   C   5    1.2963     0.7417     1.4931     1.2958     0.0000 
   O   6    1.3000     0.7432     1.9735     2.2363     1.2879     0.0000 
  Br   7    1.9592     2.2305     1.2822     0.7375     1.9685     2.9738 
   C   8    1.4875     1.2927     1.2822     0.7375     0.7555     1.9755 

             Br   7      C   8
              ----------------------
  Br   7    0.0000 
   C   8    1.2750     0.0000 



ATOMIC CHARGES
   N   1   -0.2058144111
   C   2    0.2793695740
   C   3    0.1088343338
   C   4    0.0539256785
   C   5    0.0630528771
   O   6   -0.2651944180
  Br   7   -0.0473792437
   C   8    0.0132056094


BOND ANGLES
   8    5    2  Car  Car  Car    119.391
   5    2    1  Car  Car  Nar    119.668
   2    5    8  Car  Car  Car    119.391
   5    8    4  Car  Car  Car    120.424


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