SMILES:c1(ncc(cn1)Br)OC	

FORMULA: C5H5BrN2O
MASS: 189.0100
EXACT MASS: 187.9585248
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7426     0.0000 
   N   3    0.7391     1.2875     0.0000 
   C   4    1.4875     1.2935     1.2915     0.0000 
   C   5    1.2843     1.4879     0.7458     0.7432     0.0000 
   C   6    1.2864     0.7458     1.4879     0.7468     1.2875     0.0000 
   O   7    0.7458     1.2864     1.2843     2.2333     1.9660     1.9673 
  Br   8    2.2250     1.9646     1.9687     0.7375     1.2885     1.2822 
   C   9    1.2864     1.4792     1.9610     2.6790     2.5707     2.2250 

              O   7     Br   8      C   9
              ---------------------------------
   O   7    0.0000 
  Br   8    2.9708     0.0000 
   C   9    0.7426     3.3978     0.0000 



ATOMIC CHARGES
   C   1    0.3200980405
   N   2   -0.1921626453
   N   3   -0.1921626453
   C   4    0.0730564529
   C   5    0.1118368631
   C   6    0.1118368631
   O   7   -0.4426105097
  Br   8   -0.0457550216
   C   9    0.2558626026


BOND ANGLES
   6    4    5  Car  Car  Car    119.556
   4    5    3  Car  Car  Nar    120.301
   5    4    6  Car  Car  Car    119.556
   4    6    2  Car  Car  Nar    120.143


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