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3,4-METHYLENEDIOXYPHENYLBORONIC ACID
3,4-METHYLENEDIOXYPHENYLBORONIC ACID
ID: BP-11813
CAS:94839-07-3
Supplier:BroadPharm

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SMILES:B(c1cc2c(OCO2)cc1)(O)O	
FORMULA: C7H7BO4
MASS: 165.9391
EXACT MASS: 166.0437391
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    2.4875     0.0000 
   C   3    1.4280     1.4450     0.0000 
   C   4    3.7925     1.4342     2.4875     0.0000 
   C   5    4.2988     2.4879     2.8709     1.4333     0.0000 
   O   6    5.0949     2.6158     3.8748     1.4310     2.3144     0.0000 
   O   7    5.7077     3.6770     4.2823     2.3178     1.4323     2.3125 
   C   8    6.0980     3.7298     4.7455     2.3165     2.3191     1.4251 
   C   9    2.4771     2.4941     1.4333     2.8709     2.4875     4.2805 
   C  10    3.7891     2.8708     2.4833     2.4771     1.4280     3.6652 
   O  11    1.4292     2.8626     2.4735     4.2968     5.1630     5.3653 
   O  12    1.4280     3.7949     2.4750     4.9625     5.1653     6.3401 

              O   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.4352     0.0000 
   C   9    3.8753     4.7467     0.0000 
   C  10    2.6141     3.7282     1.4388     0.0000 
   O  11    6.4820     6.5804     3.7831     4.9568     0.0000 
   O  12    6.5971     7.2020     2.8601     4.2988     2.4735     0.0000 




ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000


BOND ANGLES
   3    1   11  Car   B2   O3    119.932
   3    1   12  Car   B2   O3    120.137
  11    1   12   O3   B2   O3    119.932
   3    2    4  Car  Car  Car    119.522
   1    3    2   B2  Car  Car    119.955
   2    3    9  Car  Car  Car    120.114
   1    3    9   B2  Car  Car    119.932
   2    4    6  Car  Car   O3    131.834
   2    4    5  Car  Car  Car    120.364
   5    4    6  Car  Car   O3    107.802
   7    5   10   O3  Car  Car    132.107
   4    5   10  Car  Car  Car    119.932
   4    5    7  Car  Car   O3    107.962
   4    6    8  Car   O3   C3    108.399
   5    7    8  Car   O3   C3    107.944
   6    8    7   O3   C3   O3    107.893
   3    9   10  Car  Car  Car    119.683
   5   10    9  Car  Car  Car    120.385


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