SMILES:c1(ncc(OCc2ccccc2)cn1)C#N	

FORMULA: C12H9N3O
MASS: 211.2194
EXACT MASS: 211.0745619
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2833     0.0000 
   N   3    0.7442     1.9662     0.0000 
   N   4    0.7458     1.4864     1.2848     0.0000 
   C   5    0.7396     0.7447     1.2876     1.2894     0.0000 
   C   6    1.4900     2.6791     1.2822     1.2875     2.2296     0.0000 
   O   7    2.2275     3.3998     1.9560     1.9612     2.9671     0.7375 
   C   8    1.2956     2.2368     1.4833     0.7504     1.9736     0.7375 
   C   9    1.2876     2.5709     0.7396     1.4817     1.9636     0.7375 
   C  10    2.6740     3.9232     2.2162     2.5667     3.3960     1.2792 
   C  11    3.4038     4.6354     2.9629     3.2348     4.1319     1.9612 
   C  12    3.7196     4.8727     3.4019     3.4052     4.4593     2.2296 
   C  13    3.9281     5.1938     3.3946     3.8542     4.6325     2.5667 
   C  14    4.4608     5.6086     4.1316     4.1358     5.2004     2.9708 
   C  15    4.6405     5.8941     4.1304     4.5167     5.3543     3.2353 
   C  16    4.8750     6.0809     4.4530     4.6395     5.6086     3.4038 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.2750     0.0000 
   C   9    1.2786     1.2786     0.0000 
   C  10    0.7411     1.9522     1.4766     0.0000 
   C  11    1.2875     2.5625     2.2233     0.7468     0.0000 
   C  12    1.4921     2.6712     2.6785     1.2972     0.7500     0.0000 
   C  13    1.9630     3.2246     2.6729     1.2875     0.7391     1.2879 
   C  14    2.2333     3.3960     3.4023     1.9736     1.2915     0.7411 
   C  15    2.5750     3.8500     3.4024     1.9709     1.2875     1.4859 
   C  16    2.6832     3.9232     3.7134     2.2368     1.4900     1.2875 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.4875     0.0000 
   C  15    0.7468     1.2864     0.0000 
   C  16    1.2900     0.7447     0.7417     0.0000 



ATOMIC CHARGES
   C   1    0.2333202743
   N   2   -0.1876249304
   N   3   -0.2130718694
   N   4   -0.2130718694
   C   5    0.1399451898
   C   6    0.1772602841
   O   7   -0.4674905371
   C   8    0.1396232982
   C   9    0.1396232982
   C  10    0.2321352974
   C  11    0.0211628986
   C  12   -0.0006896166
   C  13   -0.0006896166
   C  14   -0.0002074836
   C  15   -0.0002074836
   C  16   -0.0000171340


BOND ANGLES
   6    9    3  Car  Car  Nar    120.466
   9    3    1  Car  Nar  Car    120.386
  14   16   15  Car  Car  Car    119.863
  16   15   13  Car  Car  Car    120.143
   3    9    6  Nar  Car  Car    120.466
   9    6    8  Car  Car  Car    120.184
  15   16   14  Car  Car  Car    119.863
  16   14   12  Car  Car  Car    120.116


TORSION ANGLES
   9    3    1    4      0.026
   9    3    1    5    179.974
   8    4    1    3      0.026
   8    4    1    5    179.974
   2    5    1    3    179.974
   2    5    1    4      0.026
   7    6    8    4    179.974
   9    6    8    4      0.026
  10    7    6    8    179.974
  10    7    6    9      0.026
   6    8    4    1      0.026
   6    9    3    1      0.026
  11   10    7    6    179.974
  12   11   10    7      0.026
  13   11   10    7    179.974
  14   12   11   10    179.974
  14   12   11   13      0.026
  15   13   11   10    179.974
  15   13   11   12      0.026
  16   14   12   11      0.026
  16   15   13   11      0.026
  14   16   15   13      0.026
   3    9    6    8      0.026
   3    9    6    7    179.974
  15   16   14   12      0.026