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1,4-Cyclohexanedicarboxybic acid
1,4-Cyclohexanedicarboxybic acid ID: B184476
CAS:1076-97-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(C1CCC(C(=O)O)CC1)O	
FORMULA: C8H12O4
MASS: 172.1785
EXACT MASS: 172.0735589
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.9708     0.0000 
   C   3    0.7458     2.2250     0.0000 
   C   4    2.2251     0.7458     1.4793     0.0000 
   O   5    0.7426     3.4026     1.2885     2.6750     0.0000 
   O   6    3.4037     0.7432     2.6751     1.2915     3.7126     0.0000 
   C   7    1.9646     1.2807     1.2818     0.7370     2.2293     1.4833 
   C   8    1.2906     1.9646     0.7463     1.2822     1.9693     2.5737 
   C   9    1.9623     1.2894     1.2813     0.7396     2.5698     1.9682 
   C  10    1.2873     1.9609     0.7396     1.2813     1.4876     2.2250 
   O  11    3.4108     0.7468     2.6820     1.2935     3.9363     1.2875 
   O  12    0.7432     3.4037     1.2894     2.6741     1.2875     3.9305 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4829     0.0000 
   C   9    1.2793     0.7375     0.0000 
   C  10    0.7417     1.2875     1.4797     0.0000 
   O  11    1.9641     2.2333     1.4958     2.5748     0.0000 
   O  12    2.5712     1.4876     2.2250     1.9655     3.7209     0.0000 




ATOMIC CHARGES
   C   1    0.3643122285
   C   2    0.3643122285
   C   3    0.1034318639
   C   4    0.1034318639
   O   5   -0.2456688358
   O   6   -0.2456688358
   C   7    0.0117967896
   C   8    0.0117967896
   C   9    0.0117967896
   C  10    0.0117967896
   O  11   -0.2456688358
   O  12   -0.2456688358


BOND ANGLES
   3    1    5   C3  Cac O.co2    119.912
   3    1   12   C3  Cac O.co2    119.979
   5    1   12 O.co2  Cac O.co2    120.110
   4    2    6   C3  Cac O.co2    120.301
   4    2   11   C3  Cac O.co2    120.143
   6    2   11 O.co2  Cac O.co2    119.556
   1    3    8  Cac   C3   C3    119.752
   1    3   10  Cac   C3   C3    120.143
   8    3   10   C3   C3   C3    120.105
   2    4    7  Cac   C3   C3    119.462
   2    4    9  Cac   C3   C3    120.466
   7    4    9   C3   C3   C3    120.072
   4    7   10   C3   C3   C3    120.103
   3    8    9   C3   C3   C3    119.430
   4    9    8   C3   C3   C3    120.466
   3   10    7   C3   C3   C3    119.824


TORSION ANGLES
   6    2    4    7      0.026
   6    2    4    9    179.974
  11    2    4    7    179.974
  11    2    4    9      0.026
   8    3    1    5    179.974
   8    3    1   12      0.026
  10    3    1    5      0.026
  10    3    1   12    179.974
   2    4    7   10    179.974
   9    4    7   10      0.026
   4    7   10    3      0.026
   9    8    3    1    179.974
   9    8    3   10      0.026
   4    9    8    3      0.026
   7   10    3    1    179.974
   7   10    3    8      0.026
   8    9    4    2    179.974
   8    9    4    7      0.026


CHIRAL ATOMS
   8    9    4    7      0.026
   8    9    4    7      0.026