SMILES:c1(oc(cc1)C)C(=O)O	

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

              C   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    1.4268     0.0000 
   C   3    1.4326     2.5515     0.0000 
   C   4    1.4389     2.3144     2.5577     0.0000 
   C   5    2.3179     1.4339     3.7084     2.3138     0.0000 
   C   6    2.3162     2.3131     3.7039     1.4243     1.4301     0.0000 
   O   7    2.4839     3.8321     1.4295     3.0017     4.7752     4.3853 
   O   8    2.4847     2.9954     1.4390     3.8446     4.3906     4.7751 
   C   9    3.7027     2.5511     5.0405     3.7001     1.4296     2.5512 

              O   7      O   8      C   9
              ---------------------------------
   O   7    0.0000 
   O   8    2.4810     0.0000 
   C   9    6.1807     5.5222     0.0000 



ATOMIC CHARGES
   C   1    0.2240994665
   O   2   -0.4510500971
   C   3    0.4216200123
   C   4    0.0471402926
   C   5    0.1236060008
   C   6    0.0363157324
   O   7   -0.2371047229
   O   8   -0.2371047229
   C   9    0.0724780386


BOND ANGLES
   6    5    2  Car  Car   O2    107.735
   5    2    1  Car   O2  Car    108.243
   2    5    6   O2  Car  Car    107.735
   5    6    4  Car  Car  Car    108.309


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