SMILES:O=C1N(C(=O)C=C1)C	ChemMol.com

FORMULA: C5H5NO2
MASS: 111.0987
EXACT MASS: 111.0320284
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5202     0.0000 
   N   3    1.7820     1.7820     0.0000 
   C   4    2.5876     1.0001     1.0000     0.0000 
   C   5    1.0001     2.5876     1.0000     1.6180     0.0000 
   C   6    2.1756     2.1756     1.0000     1.7820     1.7820     0.0000 
   C   7    2.5876     1.7821     1.6180     0.9999     1.6180     2.5876 
   C   8    1.7821     2.5876     1.6180     1.6180     0.9999     2.5876 
   H   9    1.7132     2.7018     1.1766     2.1362     1.5990     0.6200 
   H  10    2.5890     2.5890     1.6200     2.3514     2.3514     0.6200 
   H  11    2.7018     1.7132     1.1766     1.5990     2.1362     0.6200 
   H  12    3.1609     1.9763     2.2159     1.4537     2.2159     3.1609 
   H  13    1.9763     3.1610     2.2160     2.2160     1.4537     3.1609 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    2.7749     2.5416     0.0000 
   H  10    3.1981     3.1981     0.8768     0.0000 
   H  11    2.5416     2.7749     1.2400     0.8768     0.0000 
   H  12    0.6200     1.4537     3.3834     3.7611     3.0502     0.0000 
   H  13    1.4538     0.6201     3.0502     3.7611     3.3835     1.7289 

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



ATOMIC CHARGES
   O   1   -0.2702035311
   O   2   -0.2702035311
   N   3   -0.2382258571
   C   4    0.2458108514
   C   5    0.2458108514
   C   6    0.0114188984
   C   7    0.0056581235
   C   8    0.0056581235
   H   9    0.0433559915
   H  10    0.0433559915
   H  11    0.0433559915
   H  12    0.0671040482
   H  13    0.0671040482


BOND ANGLES
   5    3    4   C2  Nam   C2    107.997
   3    4    7  Nam   C2   C2    108.001
   6    3    4   C3  Nam   C2    126.001
   3    4    7  Nam   C2   C2    108.001
   4    3    5   C2  Nam   C2    107.997
   3    5    8  Nam   C2   C2    108.001
   6    3    5   C3  Nam   C2    126.001
   3    5    8  Nam   C2   C2    108.001
   4    3    6   C2  Nam   C3    126.001
   3    6    9  Nam   C3   HC     90.000
   3    6   10  Nam   C3   HC    179.974
   3    6   11  Nam   C3   HC     90.000
   5    3    6   C2  Nam   C3    126.001
   3    6    9  Nam   C3   HC     90.000
   3    6   10  Nam   C3   HC    179.974
   3    6   11  Nam   C3   HC     90.000
  10    6    9   HC   C3   HC     90.000
  11    6    9   HC   C3   HC    179.974
   9    6   10   HC   C3   HC     90.000
  11    6   10   HC   C3   HC     90.000
   9    6   11   HC   C3   HC    179.974
  10    6   11   HC   C3   HC     90.000
  12    7    8   HC   C2   C2    125.997
   7    8   13   C2   C2   HC    126.005
   8    7   12   C2   C2   HC    125.997


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