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

FORMULA: C7H6O2
MASS: 122.1213
EXACT MASS: 122.0367794
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.6946     0.0000 
   C   3    0.6946     1.2000     0.0000 
   C   4    0.6875     1.1985     1.1985     0.0000 
   C   5    1.2000     0.6946     1.8337     1.3830     0.0000 
   C   6    1.3851     1.2021     2.0797     1.2000     0.6917     0.0000 
   C   7    1.2000     1.8337     0.6946     1.3830     2.4000     2.4977 
   O   8    2.4000     3.0203     1.8337     2.4965     3.6000     3.6658 
   C   9    1.8329     2.4000     1.2000     2.0755     3.0199     3.1743 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    1.2000     0.0000 
   C   9    0.6925     0.6925     0.0000 



ATOMIC CHARGES
   C   1    0.1456503397
   O   2   -0.4504084723
   C   3    0.0408844453
   C   4    0.0407312712
   C   5    0.1796119824
   C   6    0.0437929503
   C   7    0.0485231125
   O   8   -0.2831419168
   C   9    0.2343562878


BOND ANGLES
   5    6    4  Car  Car  Car     89.799
   6    4    1  Car  Car  Car     90.201
   4    6    5  Car  Car  Car     89.799
   6    5    2  Car  Car   O2    120.256


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