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2,5-Furandicarboxylic acid
2,5-Furandicarboxylic acid ID: CHH12002
CAS:3238-40-2
Supplier:ChemiK Co.,Ltd.

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SMILES:o1c(ccc1C(=O)O)C(=O)O	
FORMULA: C6H4O5
MASS: 156.0930
EXACT MASS: 156.0058732
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8938     0.0000 
   C   3    1.4461     0.8938     0.0000 
   C   4    1.4461     1.4462     0.8937     0.0000 
   C   5    0.8938     1.4462     1.4461     0.8938     0.0000 
   C   6    1.5927     0.8938     1.5928     2.3127     2.3128     0.0000 
   O   7    1.8667     1.5480     2.3923     2.9778     2.7357     0.8937 
   O   8    2.3923     1.5480     1.8667     2.7356     2.9778     0.8938 
   C   9    1.5927     2.3127     2.3126     1.5926     0.8937     3.1462 
   O  10    2.3923     2.9778     2.7355     1.8666     1.5479     3.8570 
   O  11    1.8666     2.7356     2.9777     2.3922     1.5480     3.4447 

              O   7      O   8      C   9      O  10      O  11
              -------------------------------------------------------
   O   7    0.0000 
   O   8    1.5480     0.0000 
   C   9    3.4448     3.8570     0.0000 
   O  10    4.2587     4.4745     0.8937     0.0000 
   O  11    3.5178     4.2587     0.8938     1.5480     0.0000 



ATOMIC CHARGES
   O   1   -0.4400972034
   C   2    0.2248855430
   C   3    0.0477318543
   C   4    0.0477318543
   C   5    0.2248855430
   C   6    0.4216401528
   O   7   -0.2371044742
   O   8   -0.2371044742
   C   9    0.4216401528
   O  10   -0.2371044742
   O  11   -0.2371044742


BOND ANGLES
   2    1    5  Car   O2  Car    108.004
   1    2    3   O2  Car  Car    107.994
   1    2    6   O2  Car  Cac    126.000
   3    2    6  Car  Car  Cac    126.006
   2    3    4  Car  Car  Car    108.004
   3    4    5  Car  Car  Car    108.003
   1    5    4   O2  Car  Car    107.996
   4    5    9  Car  Car  Cac    126.001
   1    5    9   O2  Car  Cac    126.004
   7    6    8 O.co2  Cac O.co2    120.002
   2    6    7  Car  Cac O.co2    120.002
   2    6    8  Car  Cac O.co2    119.997
  10    9   11 O.co2  Cac O.co2    120.001
   5    9   10  Car  Cac O.co2    120.002
   5    9   11  Car  Cac O.co2    119.997


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