SMILES:c1c(nc(c(c1)Br)C)Cl	

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 
  Cl   7    2.6334     1.5178     2.6334     4.0245     4.5637     4.0246 
   C   8    4.5637     4.0245     2.6333     1.5178     2.6334     4.0245 
  Br   9    4.0245     4.5637     4.0244     2.6333     1.5177     2.6333 

             Cl   7      C   8     Br   9
              ---------------------------------
  Cl   7    0.0000 
   C   8    5.2667     0.0000 
  Br   9    6.0814     3.0407     0.0000 



ATOMIC CHARGES
   C   1    0.0312851259
   C   2    0.1379622054
   N   3   -0.2377626236
   C   4    0.0664747104
   C   5    0.0481934748
   C   6    0.0103170379
  Cl   7   -0.0613493992
   C   8    0.0526511701
  Br   9   -0.0477717019


BOND ANGLES
   7    2    3   Cl  Car  Nar    120.000
   2    3    4  Car  Nar  Car    120.000
   8    4    5   C3  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    9  Car  Car   Br    119.998
   9    5    6   Br  Car  Car    120.001
   5    6    1  Car  Car  Car    120.000
   3    2    7  Nar  Car   Cl    120.000
   5    4    8  Car  Car   C3    120.001
   6    5    9  Car  Car   Br    120.001


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