SMILES:c1(ncccc1C)Br	

FORMULA: C6H6BrN
MASS: 172.0225
EXACT MASS: 170.9683612
INTERATOMIC DISTANCES

              C   1      N   2      C   3     Br   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7463     0.0000 
   C   3    0.7463     1.3000     0.0000 
  Br   4    0.7500     1.2921     1.2921     0.0000 
   C   5    1.2921     0.7500     1.5008     1.9766     0.0000 
   C   6    1.3000     1.9857     0.7504     1.4967     2.2512     0.0000 
   C   7    1.2921     1.5008     0.7500     1.9766     1.3000     1.2993 
   C   8    1.4917     1.2993     1.2993     2.2417     0.7504     1.9849 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    0.7504     0.0000 



ATOMIC CHARGES
   C   1    0.1113873410
   N   2   -0.2374613766
   C   3    0.0021916955
  Br   4   -0.0283709289
   C   5    0.0993972470
   C   6    0.0331391200
   C   7   -0.0006744695
   C   8    0.0203913715


BOND ANGLES
   8    5    2  Car  Car  Nar    119.982
   5    2    1  Car  Nar  Car    119.430
   2    5    8  Nar  Car  Car    119.982
   5    8    7  Car  Car  Car    120.037


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