SMILES:c1cncc(c1Br)C#N	

FORMULA: C6H3BrN2
MASS: 183.0054
EXACT MASS: 181.9479601
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   N   3    1.4310     0.8256     0.0000 
   C   4    1.6520     1.4313     0.8271     0.0000 
   C   5    1.4272     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8240     0.0000 
  Br   7    1.4266     2.1839     2.4780     2.1868     1.4277     0.8250 
   C   8    2.1808     2.4776     2.1880     1.4339     0.8251     1.4283 
   N   9    2.9743     3.3039     2.9806     2.1876     1.6514     2.1842 

             Br   7      C   8      N   9
              ---------------------------------
  Br   7    0.0000 
   C   8    1.6486     0.0000 
   N   9    2.1838     0.8263     0.0000 



ATOMIC CHARGES
   C   1    0.0280478574
   C   2    0.0994347676
   N   3   -0.2415822461
   C   4    0.1095987438
   C   5    0.0937422324
   C   6    0.0472355640
  Br   7   -0.0481997011
   C   8    0.1024880312
   N   9   -0.1907652493


BOND ANGLES
   8    5    6   C1  Car  Car    120.020
   5    6    1  Car  Car  Car    120.132
   5    6    7  Car  Car   Br    119.940
   7    6    1   Br  Car  Car    119.928
   6    1    2  Car  Car  Car    120.185
   1    6    7  Car  Car   Br    119.928
   6    5    8  Car  Car   C1    120.020
   5    8    9  Car   C1   N1    179.855


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