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4-ISOBUTOXYPHENYLBORONIC ACID
4-ISOBUTOXYPHENYLBORONIC ACID
ID: BP-12111
CAS:153624-44-3
Supplier:BroadPharm

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SMILES:B(c1ccc(OCC(C)C)cc1)(O)O	
FORMULA: C10H15BO3
MASS: 194.0353
EXACT MASS: 194.1114247
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.8410     0.0000 
   C   3    1.4583     0.8243     0.0000 
   C   4    1.4513     0.8458     1.4393     0.0000 
   O   5    3.3511     2.5104     2.2100     2.2047     0.0000 
   O   6    0.8458     1.4513     1.6879     2.2218     3.8452     0.0000 
   O   7    0.8399     1.4668     2.2261     1.6869     3.8425     1.4580 
   C   8    2.5050     1.6642     1.4352     1.4333     0.8461     3.0174 
   C   9    2.2146     1.4538     1.6625     0.8326     1.4418     2.9050 
   C  10    2.2128     1.4335     0.8296     1.6517     1.4471     2.5175 
   C  11    3.8423     3.0168     2.5065     2.8958     0.8497     4.1944 
   C  12    4.6617     3.8305     3.3365     3.6433     1.4585     5.0244 
   C  13    5.2590     4.4519     3.8567     4.3708     2.2496     5.5215 
   C  14    5.0265     4.1857     3.8288     3.8319     1.6755     5.4970 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.0173     0.0000 
   C   9    2.5195     0.8254     0.0000 
   C  10    2.9000     0.8208     1.4280     0.0000 
   C  11    4.4414     1.4625     2.2146     1.6771     0.0000 
   C  12    5.2358     2.2245     2.9000     2.5071     0.8301     0.0000 
   C  13    5.8967     2.9375     3.6737     3.0500     1.4750     0.8520 
   C  14    5.4991     2.5215     3.0185     3.0151     1.4487     0.8500 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.4613     0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000


BOND ANGLES
   2    1    6  Car   B2   O3    118.726
   2    1    7  Car   B2   O3    121.529
   6    1    7   O3   B2   O3    119.746
   1    2    3   B2  Car  Car    122.247
   1    2    4   B2  Car  Car    118.726
   3    2    4  Car  Car  Car    119.028
   2    3   10  Car  Car  Car    120.157
   2    4    9  Car  Car  Car    120.033
   8    5   11  Car   O3   C3    119.179
   5    8    9   O3  Car  Car    119.198
   5    8   10   O3  Car  Car    120.481
   9    8   10  Car  Car  Car    120.321
   4    9    8  Car  Car  Car    119.647
   3   10    8  Car  Car  Car    120.816
   5   11   12   O3   C3   C3    120.519
  11   12   13   C3   C3   C3    122.538
  11   12   14   C3   C3   C3    119.140
  13   12   14   C3   C3   C3    118.322


TORSION ANGLES
   3    2    1    6      0.026
   3    2    1    7    179.974
   4    2    1    6    179.974
   4    2    1    7      0.026
  10    3    2    1    179.974
  10    3    2    4      0.026
   9    4    2    1    179.974
   9    4    2    3      0.026
  11    5    8    9    179.974
  11    5    8   10      0.026
   5    8    9    4    179.974
  10    8    9    4      0.026
   8    9    4    2      0.026
   8   10    3    2      0.026
  12   11    5    8    179.974
  13   12   11    5    179.974
  14   12   11    5      0.026
   5    8   10    3    179.974
   9    8   10    3      0.026