SMILES:Nc1ccc(cc1)C#N	ChemMol.com

FORMULA: C7H6N2
MASS: 118.1359
EXACT MASS: 118.0530982
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    5.0000     0.0000 
   C   3    1.0000     4.0000     0.0000 
   C   4    1.7320     3.6055     1.0000     0.0000 
   C   5    1.7320     3.6055     1.0000     1.7320     0.0000 
   C   6    3.0000     2.0000     2.0000     1.7320     1.7320     0.0000 
   C   7    2.6457     2.6457     1.7320     1.0000     2.0000     1.0000 
   C   8    2.6457     2.6457     1.7320     2.0000     1.0000     1.0000 
   C   9    4.0000     1.0000     3.0000     2.6457     2.6457     1.0000 
   H  10    1.8397     4.0601     1.4158     0.6201     2.2901     2.2901 
   H  11    1.8396     4.0601     1.4157     2.2900     0.6200     2.2900 
   H  12    3.1408     2.6009     2.2901     1.4158     2.6200     1.4158 
   H  13    3.1407     2.6008     2.2900     2.6199     1.4158     1.4157 
   H  14    0.6201     5.3371     1.4158     1.8397     2.2901     3.3533 
   H  15    0.6200     5.3371     1.4158     2.2900     1.8397     3.3533 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   H  10    1.4158     2.6200     3.1408     0.0000 
   H  11    2.6199     1.4158     3.1407     2.8059     0.0000 
   H  12    0.6201     2.2901     1.8397     1.6200     3.2400     0.0000 
   H  13    2.2900     0.6200     1.8396     3.2400     1.6200     2.8059 
   H  14    2.8292     3.1408     4.3433     1.7320     2.4522     3.2380 
   H  15    3.1407     2.8292     4.3433     2.4522     1.7320     3.6739 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.6739     0.0000 
   H  15    3.2380     1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.3579580751
   N   2   -0.1908691471
   C   3    0.0246118136
   C   4   -0.0398348315
   C   5   -0.0398348315
   C   6    0.0518883119
   C   7   -0.0426176320
   C   8   -0.0426176320
   C   9    0.0991548370
   H  10    0.0636254487
   H  11    0.0636254487
   H  12    0.0630904305
   H  13    0.0630904305
   H  14    0.1423227142
   H  15    0.1423227142


BOND ANGLES
  14    1    3   HC  Npl  Car    119.997
   1    3    4  Npl  Car  Car    120.001
   1    3    5  Npl  Car  Car    120.001
  15    1    3   HC  Npl  Car    120.002
   1    3    4  Npl  Car  Car    120.001
   1    3    5  Npl  Car  Car    120.001
   3    1   14  Car  Npl   HC    119.997
  15    1   14   HC  Npl   HC    120.001
   3    1   15  Car  Npl   HC    120.002
  14    1   15   HC  Npl   HC    120.001
   5    3    4  Car  Car  Car    119.999
   3    4    7  Car  Car  Car    120.001
   3    4   10  Car  Car   HC    120.002
   4    3    5  Car  Car  Car    119.999
   3    5    8  Car  Car  Car    120.001
   3    5   11  Car  Car   HC    119.998
  10    4    7   HC  Car  Car    119.997
   4    7   12  Car  Car   HC    119.997
   7    4   10  Car  Car   HC    119.997
  11    5    8   HC  Car  Car    120.002
   5    8   13  Car  Car   HC    120.002
   8    5   11  Car  Car   HC    120.002
   8    6    7  Car  Car  Car    119.999
   6    7   12  Car  Car   HC    120.002
   9    6    7   C1  Car  Car    120.001
   6    7   12  Car  Car   HC    120.002
   7    6    8  Car  Car  Car    119.999
   6    8   13  Car  Car   HC    119.998
   9    6    8   C1  Car  Car    120.001
   6    8   13  Car  Car   HC    119.998
   7    6    9  Car  Car   C1    120.001
   8    6    9  Car  Car   C1    120.001


TORSION ANGLES
  14    1    3    4      0.026
  14    1    3    5    179.974
  15    1    3    4    179.974
  15    1    3    5      0.026
   1    3    4    7    179.974
   1    3    4   10      0.026
   5    3    4    7      0.026
   5    3    4   10    179.974
   1    3    5    8    179.974
   1    3    5   11      0.026
   4    3    5    8      0.026
   4    3    5   11    179.974
   3    4    7    6      0.026
   3    4    7   12    179.974
  10    4    7    6    179.974
  10    4    7   12      0.026
   3    5    8    6      0.026
   3    5    8   13    179.974
  11    5    8    6    179.974
  11    5    8   13      0.026
   8    6    7    4      0.026
   8    6    7   12    179.974
   9    6    7    4    179.974
   9    6    7   12      0.026
   7    6    8    5      0.026
   7    6    8   13    179.974
   9    6    8    5    179.974
   9    6    8   13      0.026
   7    6    9    2    180.000
   8    6    9    2    180.000