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

FORMULA: C6H6O3
MASS: 126.1100
EXACT MASS: 126.0316941
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6983     0.0000 
   O   3    0.6910     1.2000     0.0000 
   C   4    0.6875     1.1985     1.1985     0.0000 
   O   5    1.2000     0.6910     1.8296     1.3793     0.0000 
   C   6    1.1958     1.8337     0.6946     1.3830     2.3958     0.0000 
   C   7    1.3814     2.0797     1.2021     1.2000     2.4937     0.6917 
   O   8    1.2006     0.6875     1.3830     1.8264     1.1964     2.0776 
   C   9    1.3875     1.1985     1.1985     2.0750     1.8317     1.8344 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    2.4960     0.0000 
   C   9    2.4006     0.6946     0.0000 



ATOMIC CHARGES
   C   1    0.2206280642
   C   2    0.3764176912
   O   3   -0.4438550141
   C   4    0.0474665637
   O   5   -0.2414330904
   C   6    0.1799257908
   C   7    0.0440192342
   O   8   -0.4392238749
   C   9    0.2560546353


BOND ANGLES
   6    7    4  Car  Car  Car     89.799
   7    4    1  Car  Car  Car     89.851
   4    7    6  Car  Car  Car     89.799
   7    6    3  Car  Car   O2    120.256


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
   9    8    2    1      0.026
   9    8    2    5    179.974
   4    7    6    3      0.026