SMILES:Oc1cccnc1C#N	ChemMol.com

FORMULA: C6H4N2O
MASS: 120.1088
EXACT MASS: 120.0323628
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6458     0.0000 
   N   3    2.6457     2.6458     0.0000 
   C   4    1.0000     1.7321     2.6457     0.0000 
   C   5    1.7321     2.0000     3.6056     1.0001     0.0000 
   C   6    1.7320     1.0001     2.0000     1.0000     1.7321     0.0000 
   C   7    2.6458     1.7320     4.0000     1.7321     1.0000     2.0000 
   C   8    3.0000     1.0000     3.6055     2.0000     1.7320     1.7321 
   C   9    2.0000     1.7321     1.0000     1.7320     2.6458     1.0000 
   H  10    1.8397     2.6200     4.0601     1.4158     0.6200     2.2901 
   H  11    3.1408     2.2900     4.6200     2.2901     1.4157     2.6200 
   H  12    3.6200     1.4157     4.0601     2.6200     2.2900     2.2901 
   H  13    0.6200     3.1408     3.2380     1.4158     1.8397     2.2901 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     2.6458     0.0000 
   H  10    1.4158     2.2901     3.1408     0.0000 
   H  11    0.6200     1.4158     3.6200     1.6199     0.0000 
   H  12    1.4158     0.6200     3.1408     2.8059     1.6200     0.0000 
   H  13    2.8292     3.3533     2.6200     1.7321     3.2380     3.9665 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.5039175685
   N   2   -0.2412518189
   N   3   -0.1891558830
   C   4    0.1525695375
   C   5   -0.0159091436
   C   6    0.1814354139
   C   7   -0.0400589228
   C   8    0.0292825610
   C   9    0.1228511802
   H  10    0.0655306805
   H  11    0.0633792569
   H  12    0.0829825929
   H  13    0.2922621140


BOND ANGLES
  13    1    4   HO   O3  Car    120.001
   1    4    5   O3  Car  Car    120.001
   1    4    6   O3  Car  Car    120.001
   4    1   13  Car   O3   HO    120.001
   8    2    6  Car  Nar  Car    120.001
   2    6    9  Nar  Car   C1    120.001
   6    2    8  Car  Nar  Car    120.001
   2    8   12  Nar  Car   HC    119.998
   6    4    5  Car  Car  Car    119.998
   4    5    7  Car  Car  Car    120.001
   4    5   10  Car  Car   HC    119.998
   5    4    6  Car  Car  Car    119.998
   4    6    9  Car  Car   C1    120.001
  10    5    7   HC  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   5    7   11  Car  Car   HC    119.998
   7    5   10  Car  Car   HC    120.001
  11    7    8   HC  Car  Car    120.002
   7    8   12  Car  Car   HC    120.002
   8    7   11  Car  Car   HC    120.002


TORSION ANGLES
  13    1    4    5      0.026
  13    1    4    6    179.974
   8    2    6    4      0.026
   8    2    6    9    179.974
   6    2    8    7      0.026
   6    2    8   12    179.974
   1    4    5    7    179.974
   1    4    5   10      0.026
   6    4    5    7      0.026
   6    4    5   10    179.974
   1    4    6    2    179.974
   1    4    6    9      0.026
   5    4    6    2      0.026
   5    4    6    9    179.974
   4    5    7    8      0.026
   4    5    7   11    179.974
  10    5    7    8    179.974
  10    5    7   11      0.026
   2    6    9    3    180.000
   4    6    9    3    180.000
   5    7    8    2      0.026
   5    7    8   12    179.974
  11    7    8    2    179.974
  11    7    8   12      0.026