SMILES:Oc1ccc(nc1)C#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    2.6457     0.0000 
   N   3    5.0000     2.6458     0.0000 
   C   4    1.0000     1.7320     4.0000     0.0000 
   C   5    1.7320     2.0000     3.6056     1.0000     0.0000 
   C   6    2.6458     1.7321     2.6457     1.7321     1.0001     0.0000 
   C   7    3.0000     1.0001     2.0000     2.0000     1.7321     1.0000 
   C   8    1.7320     1.0000     3.6055     1.0000     1.7320     2.0000 
   C   9    4.0000     1.7321     1.0000     3.0000     2.6458     1.7320 
   H  10    1.8396     2.6200     4.0601     1.4158     0.6200     1.4158 
   H  11    3.1408     2.2901     2.6008     2.2901     1.4158     0.6200 
   H  12    1.8397     1.4157     4.0601     1.4158     2.2900     2.6200 
   H  13    0.6201     2.8292     5.3371     1.4158     2.2901     3.1409 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.6458     0.0000 
   H  10    2.2901     2.2901     3.1408     0.0000 
   H  11    1.4158     2.6200     1.8397     1.6200     0.0000 
   H  12    2.2901     0.6200     3.1408     2.8059     3.2400     0.0000 
   H  13    3.3533     1.8397     4.3434     2.4522     3.6740     1.7321 

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



ATOMIC CHARGES
   O   1   -0.5052491192
   N   2   -0.2410173300
   N   3   -0.1892789203
   C   4    0.1349519019
   C   5   -0.0159831796
   C   6   -0.0223358761
   C   7    0.1402621495
   C   8    0.0704172597
   C   9    0.1190859894
   H  10    0.0655282221
   H  11    0.0646970984
   H  12    0.0867190371
   H  13    0.2922027670


BOND ANGLES
  13    1    4   HO   O3  Car    120.002
   1    4    5   O3  Car  Car    119.999
   1    4    8   O3  Car  Car    120.001
   4    1   13  Car   O3   HO    120.002
   8    2    7  Car  Nar  Car    120.001
   2    7    9  Nar  Car   C1    120.001
   7    2    8  Car  Nar  Car    120.001
   2    8   12  Nar  Car   HC    119.998
   8    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5   10  Car  Car   HC    120.001
   5    4    8  Car  Car  Car    120.001
   4    8   12  Car  Car   HC    120.002
  10    5    6   HC  Car  Car    119.998
   5    6    7  Car  Car  Car    119.998
   5    6   11  Car  Car   HC    120.000
   6    5   10  Car  Car   HC    119.998
  11    6    7   HC  Car  Car    120.002
   6    7    9  Car  Car   C1    120.001
   7    6   11  Car  Car   HC    120.002


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