SMILES:c1(c(ncc(c1)Br)Cl)C(=O)O	

FORMULA: C6H3BrClNO2
MASS: 236.4505
EXACT MASS: 234.9035680
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5583     0.0000 
   C   3    1.5380     2.6802     0.0000 
   N   4    2.6745     1.5324     4.0770     0.0000 
   C   5    1.5324     2.6745     2.6625     3.0833     0.0000 
   O   6    2.6652     4.0913     1.5458     5.3397     3.0736     0.0000 
   C   7    3.0850     2.6625     4.6230     1.5359     2.6765     5.5573 
   C   8    2.6625     3.0850     4.0687     2.6765     1.5359     4.6095 
  Cl   9    2.6765     1.5359     3.0875     2.6625     4.0738     4.6333 
   O  10    2.6625     3.0913     1.5283     4.6236     4.0615     2.6606 
  Br  11    4.0615     4.6111     5.3250     4.0643     2.6625     5.5415 

              C   7      C   8     Cl   9      O  10     Br  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.5583     0.0000 
  Cl   9    4.0679     4.6209     0.0000 
   O  10    5.5518     5.3250     2.6853     0.0000 
  Br  11    2.6636     1.5262     6.1470     6.6949     0.0000 



ATOMIC CHARGES
   C   1    0.1086555564
   C   2    0.1447000409
   C   3    0.3900732046
   N   4   -0.2317036582
   C   5    0.0172399214
   O   6   -0.2404655757
   C   7    0.1064799126
   C   8    0.0539805742
  Cl   9   -0.0611158887
   O  10   -0.2404655757
  Br  11   -0.0473785118


BOND ANGLES
   4    7    8  Nar  Car  Car    119.765
   7    8    5  Car  Car  Car    119.765
   8    7    4  Car  Car  Nar    119.765
   7    4    2  Car  Nar  Car    120.394


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    5      0.026
   9    2    1    3      0.026
   9    2    1    5    179.974
   6    3    1    2    179.974
   6    3    1    5      0.026
  10    3    1    2      0.026
  10    3    1    5    179.974
   7    4    2    1      0.026
   7    4    2    9    179.974
   8    5    1    2      0.026
   8    5    1    3    179.974
   4    7    8    5      0.026
   4    7    8   11    179.974
   7    8    5    1      0.026
  11    8    5    1    179.974
   8    7    4    2      0.026