SMILES:n1cc(c(cc1)C)Br	

FORMULA: C6H6BrN
MASS: 172.0225
EXACT MASS: 170.9683612
INTERATOMIC DISTANCES

              N   1      C   2      C   3     Br   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2843     0.0000 
   C   3    1.4875     0.7432     0.0000 
  Br   4    1.9641     0.7447     1.2875     0.0000 
   C   5    0.7411     0.7417     1.2879     1.2864     0.0000 
   C   6    0.7447     1.4859     1.2900     2.2305     1.2875     0.0000 
   C   7    1.2935     1.2875     0.7426     1.9670     1.4900     0.7500 
   C   8    2.2333     1.2894     0.7458     1.4864     1.9686     1.9727 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    1.2885     0.0000 



ATOMIC CHARGES
   N   1   -0.2418232461
   C   2    0.0497536979
   C   3   -0.0125711802
  Br   4   -0.0477104716
   C   5    0.1051996320
   C   6    0.0985943464
   C   7    0.0169122369
   C   8    0.0316449847


BOND ANGLES
   2    3    7  Car  Car  Car    120.110
   3    7    6  Car  Car  Car    119.589
   7    3    2  Car  Car  Car    120.110
   3    2    5  Car  Car  Car    120.301


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