SMILES:c1(cocc1)CO	

FORMULA: C5H6O2
MASS: 98.0999
EXACT MASS: 98.0367794
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    2.0193     0.0000 
   C   3    1.2442     1.2478     0.0000 
   C   4    1.2521     2.0256     2.0218     0.0000 
   C   5    2.0242     1.2543     2.0237     1.2528     0.0000 
   C   6    1.2543     3.2361     2.2283     2.2294     3.2392     0.0000 
   O   7    2.1667     4.1630     3.3424     2.6084     3.8265     1.2471 

              O   7
              -----------
   O   7    0.0000 



ATOMIC CHARGES
   C   1    0.0513199350
   O   2   -0.4475856518
   C   3    0.1779426823
   C   4    0.0420610725
   C   5    0.1795020966
   C   6    0.2118185699
   O   7   -0.2150587044


BOND ANGLES
   5    2    3  Car   O2  Car    107.956
   2    3    1   O2  Car  Car    108.252
   3    2    5  Car   O2  Car    107.956
   2    5    4   O2  Car  Car    107.792


TORSION ANGLES
   5    2    3    1      0.026
   2    3    1    4      0.026
   2    3    1    6    179.974
   5    4    1    3      0.026
   5    4    1    6    179.974
   2    5    4    1      0.026
   7    6    1    3    179.974
   7    6    1    4      0.026
   3    2    5    4      0.026