SMILES:c1c(c(ccn1)Br)N	ChemMol.com

FORMULA: C5H5BrN2
MASS: 173.0106
EXACT MASS: 171.9636102
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   N   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
  Br   7    4.0295     2.6379     1.5230     2.6379     4.0295     4.5690 
   N   8    2.6379     1.5230     2.6379     4.0295     4.5690     4.0295 

             Br   7      N   8
              ----------------------
  Br   7    0.0000 
   N   8    3.0460     0.0000 



ATOMIC CHARGES
   C   1    0.1173545649
   C   2    0.1143505901
   C   3    0.0543588157
   C   4    0.0287276405
   C   5    0.0994849482
   N   6   -0.2408725288
  Br   7   -0.0474946276
   N   8   -0.1259094032


BOND ANGLES
   6    1    2  Nar  Car  Car    120.000
   1    2    3  Car  Car  Car    120.001
   1    2    8  Car  Car  Npl    120.000
   8    2    3  Npl  Car  Car    119.999
   2    3    4  Car  Car  Car    120.001
   2    3    7  Car  Car   Br    119.999
   7    3    4   Br  Car  Car    120.000
   3    4    5  Car  Car  Car    120.000
   2    1    6  Car  Car  Nar    120.000
   4    3    7  Car  Car   Br    120.000
   3    2    8  Car  Car  Npl    119.999


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