SMILES:c1(cnc(cc1Cl)C)Br	

FORMULA: C6H5BrClN
MASS: 206.4676
EXACT MASS: 204.9293888
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 
  Cl   8    2.6379     4.0295     4.5690     4.0295     2.6379     1.5230 
  Br   9    1.5230     2.6379     4.0295     4.5690     4.0295     2.6380 

              C   7     Cl   8     Br   9
              ---------------------------------
   C   7    0.0000 
  Cl   8    5.2758     0.0000 
  Br   9    6.0921     3.0461     0.0000 



ATOMIC CHARGES
   C   1    0.0642246888
   C   2    0.1059287958
   N   3   -0.2475684676
   C   4    0.0602676162
   C   5    0.0266358448
   C   6    0.0665353556
   C   7    0.0521180016
  Cl   8   -0.0816405276
  Br   9   -0.0465013076


BOND ANGLES
   9    1    2   Br  Car  Car    119.999
   1    2    3  Car  Car  Nar    119.999
   7    4    5   C3  Car  Car    119.999
   4    5    6  Car  Car  Car    120.001
   8    6    1   Cl  Car  Car    119.999
   6    1    2  Car  Car  Car    119.999
   6    1    9  Car  Car   Br    120.002
   5    4    7  Car  Car   C3    119.999
   1    6    8  Car  Car   Cl    119.999
   2    1    9  Car  Car   Br    119.999


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