SMILES:c1ncnc(c1Br)N	

FORMULA: C4H4BrN3
MASS: 173.9987
EXACT MASS: 172.9588591
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   N   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 
   N   7    4.0295     4.5690     4.0295     2.6379     1.5230     2.6379 
  Br   8    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 

              N   7     Br   8
              ----------------------
   N   7    0.0000 
  Br   8    3.0460     0.0000 



ATOMIC CHARGES
   C   1    0.1102268415
   N   2   -0.2218193149
   C   3    0.2001954054
   N   4   -0.2051722470
   C   5    0.1790307346
   C   6    0.0884571466
   N   7   -0.1065657044
  Br   8   -0.0443528619


BOND ANGLES
   7    5    6  Npl  Car  Car    120.000
   5    6    1  Car  Car  Car    120.000
   5    6    8  Car  Car   Br    120.001
   8    6    1   Br  Car  Car    119.999
   6    1    2  Car  Car  Nar    119.999
   6    5    7  Car  Car  Npl    120.000
   1    6    8  Car  Car   Br    119.999


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