SMILES:c1cnc(nc1C(OC)OC)CBr	

FORMULA: C8H11BrN2O2
MASS: 247.0891
EXACT MASS: 246.0003896
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2338     0.0000 
   N   3    2.1370     1.2338     0.0000 
   C   4    2.4676     2.1370     1.2338     0.0000 
   N   5    2.1370     2.4676     2.1370     1.2338     0.0000 
   C   6    1.2338     2.1370     2.4676     2.1370     1.2338     0.0000 
   C   7    2.1370     3.2643     3.7014     3.2643     2.1370     1.2338 
   O   8    2.4676     3.7014     4.4485     4.2740     3.2643     2.1370 
   O   9    3.2643     4.2740     4.4485     3.7014     2.4676     2.1370 
   C  10    3.7014     4.9352     5.6540     5.3780     4.2740     3.2643 
   C  11    4.2740     5.3780     5.6540     4.9352     3.7014     3.2643 
   C  12    3.7014     3.2643     2.1370     1.2338     2.1370     3.2643 
  Br  13    4.4485     4.2740     3.2643     2.1370     2.4676     3.7014 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.2338     0.0000 
   O   9    1.2338     2.1370     0.0000 
   C  10    2.1370     1.2338     2.4676     0.0000 
   C  11    2.1370     2.4676     1.2338     2.1370     0.0000 
   C  12    4.2740     5.3780     4.4485     6.4110     5.6540     0.0000 
  Br  13    4.4485     5.6540     4.2740     6.5287     5.3780     1.2338 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   C   1    0.0403933217
   C   2    0.1016520967
   N   3   -0.2282765009
   C   4    0.1503885819
   N   5   -0.2291450648
   C   6    0.1178985279
   C   7    0.2784178275
   O   8   -0.3232848152
   O   9   -0.3232848152
   C  10    0.1772282430
   C  11    0.1772282430
   C  12    0.1329109691
  Br  13   -0.0721266144


BOND ANGLES
  12    4    5   C3  Car  Nar    120.000
   4    5    6  Car  Nar  Car    120.000
   7    6    1   C3  Car  Car    120.000
   6    1    2  Car  Car  Car    120.000
   1    6    7  Car  Car   C3    120.000
   6    7    8  Car   C3   O3    120.000
   6    7    9  Car   C3   O3    120.000
   9    7    8   O3   C3   O3    120.000
   7    8   10   C3   O3   C3    120.000
   8    7    9   O3   C3   O3    120.000
   7    9   11   C3   O3   C3    120.000
   5    4   12  Nar  Car   C3    120.000
   4   12   13  Car   C3   Br    120.000


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4   12    179.974
   3    4    5    6      0.026
  12    4    5    6    179.974
   4    5    6    1      0.026
   4    5    6    7    179.974
   5    6    1    2      0.026
   7    6    1    2    179.974
   5    6    7    8    179.974
   5    6    7    9      0.026
   1    6    7    8      0.026
   1    6    7    9    179.974
   6    7    8   10    179.974
   9    7    8   10      0.026
   6    7    9   11    179.974
   8    7    9   11      0.026
   3    4   12   13    179.974
   5    4   12   13      0.026