SMILES:c1c(cc(cc1N)N)Br	

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

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8241     0.0000 
   N   7    1.4266     2.1839     2.4780     2.1868     1.4277     0.8250 
   N   8    2.4770     2.1854     1.4316     0.8251     1.4345     2.1864 
  Br   9    1.4312     0.8250     1.4296     2.1853     2.4775     2.1835 

              N   7      N   8     Br   9
              ---------------------------------
   N   7    0.0000 
   N   8    2.8622     0.0000 
  Br   9    2.8578     2.8612     0.0000 



ATOMIC CHARGES
   C   1    0.0248342107
   C   2    0.0372501778
   C   3    0.0248342107
   C   4    0.0909267995
   C   5    0.0361328099
   C   6    0.0909267995
   N   7   -0.1279967566
   N   8   -0.1279967566
  Br   9   -0.0489114948


BOND ANGLES
   8    4    5  Npl  Car  Car    120.102
   4    5    6  Car  Car  Car    119.956
   9    2    3   Br  Car  Car    120.035
   2    3    4  Car  Car  Car    120.000
   7    6    1  Npl  Car  Car    119.928
   6    1    2  Car  Car  Car    120.178
   1    6    7  Car  Car  Npl    119.928
   5    4    8  Car  Car  Npl    120.102
   3    2    9  Car  Car   Br    120.035


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