SMILES:c1(C(=O)O)occc1	

FORMULA: C5H4O3
MASS: 112.0835
EXACT MASS: 112.0160440
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6875     0.0000 
   O   3    0.6839     1.1792     0.0000 
   C   4    0.6792     1.1851     1.1872     0.0000 
   O   5    1.1875     0.6910     1.8092     1.3644     0.0000 
   C   6    1.1833     1.8092     0.6910     1.3680     2.3708     0.0000 
   C   7    1.3685     2.0560     1.1964     1.1875     2.4685     0.6875 
   O   8    1.1907     0.6833     1.3629     1.8105     1.1928     2.0539 

              C   7      O   8
              ----------------------
   C   7    0.0000 
   O   8    2.4722     0.0000 



ATOMIC CHARGES
   C   1    0.2247211705
   C   2    0.4216379508
   O   3   -0.4437114145
   C   4    0.0476117066
   O   5   -0.2371044842
   C   6    0.1799284371
   C   7    0.0440211179
   O   8   -0.2371044842


BOND ANGLES
   6    7    4  Car  Car  Car     89.600
   7    4    1  Car  Car  Car     90.046
   4    7    6  Car  Car  Car     89.600
   7    6    3  Car  Car   O2    120.432


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   8    2    1    3      0.026
   8    2    1    4    179.974
   6    3    1    2    179.974
   6    3    1    4      0.026
   7    4    1    2    179.974
   7    4    1    3      0.026
   7    6    3    1      0.026
   6    7    4    1      0.026
   4    7    6    3      0.026