SMILES:c1(cnc(cc1N)C)Br	

FORMULA: C6H7BrN2
MASS: 187.0372
EXACT MASS: 185.9792602
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   N   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 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5690     4.0295     2.6379     1.5230     2.6379     4.0295 
  Br   8    1.5230     2.6379     4.0295     4.5689     4.0294     2.6379 
   N   9    2.6379     4.0295     4.5690     4.0295     2.6379     1.5230 

              C   7     Br   8      N   9
              ---------------------------------
   C   7    0.0000 
  Br   8    6.0920     0.0000 
   N   9    5.2758     3.0460     0.0000 



ATOMIC CHARGES
   C   1    0.0703825968
   C   2    0.1064372256
   N   3   -0.2475353981
   C   4    0.0607704626
   C   5    0.0332992794
   C   6    0.0979350120
   C   7    0.0521350924
  Br   8   -0.0459740620
   N   9   -0.1274502087


BOND ANGLES
   8    1    2   Br  Car  Car    120.001
   1    2    3  Car  Car  Nar    119.999
   7    4    5   C3  Car  Car    119.999
   4    5    6  Car  Car  Car    120.001
   9    6    1  Npl  Car  Car    119.999
   6    1    2  Car  Car  Car    119.999
   6    1    8  Car  Car   Br    120.000
   5    4    7  Car  Car   C3    119.999
   2    1    8  Car  Car   Br    120.001
   1    6    9  Car  Car  Npl    119.999


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