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3-(3'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
3-(3'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12113
CAS:1072951-62-2
Supplier:BroadPharm

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SMILES:B(c1cc(OCc2cc(F)ccc2)ccc1)(O)O	
FORMULA: C13H12BFO3
MASS: 246.0420
EXACT MASS: 246.0863529
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0419     0.6047     0.0000 
   C   4    1.5932     1.0456     0.6042     0.0000 
   O   5    2.0818     1.5918     1.0398     0.5989     0.0000 
   O   6    0.5981     1.0429     1.2084     1.8125     2.1747     0.0000 
   O   7    0.6047     1.0419     1.5945     2.0875     2.6225     1.0375 
   C   8    2.9939     2.7447     2.1537     2.0708     1.5804     2.7532 
   C   9    3.5851     3.3284     2.7328     2.6021     2.0668     3.3343 
   C  10    2.1660     1.8032     1.1985     1.0375     0.5975     2.0910 
   C  11    2.7478     2.4001     1.7954     1.5846     1.0375     2.6225 
   F  12    3.9229     3.7382     3.1618     3.1084     2.6073     3.5965 
   C  13    1.0357     0.5938     1.0375     1.2006     1.7995     1.5845 
   C  14    1.5891     1.0393     1.2006     1.0375     1.5861     2.0823 
   C  15    3.7393     3.3343     2.7388     2.3887     1.7897     3.6514 
   C  16    1.8042     1.2042     1.0456     0.6047     1.0458     2.1738 
   C  17    3.9293     3.5965     2.9918     2.7420     2.1566     3.7511 
   C  18    3.1718     2.7478     2.1572     1.7933     1.1944     3.1237 

              O   7      C   8      C   9      C  10      C  11      F  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.5986     0.0000 
   C   9    4.1898     0.5913     0.0000 
   C  10    2.7564     1.0333     1.5749     0.0000 
   C  11    3.3434     0.5938     1.0293     0.5969     0.0000 
   F  12    4.5229     1.0376     0.6010     2.0709     1.5812     0.0000 
   C  13    1.2001     3.1641     3.7301     2.1600     2.7447     4.1861 
   C  14    1.8042     3.1083     3.6354     2.0750     2.6117     4.1459 
   C  15    4.3233     1.1958     1.0429     1.5769     1.0341     1.5899 
   C  16    2.1687     2.6145     3.1126     1.5918     2.0833     3.6478 
   C  17    4.5293     1.0383     0.6084     1.7933     1.1964     1.0429 
   C  18    3.7481     1.0357     1.1977     1.0326     0.6000     1.7987 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6042     0.0000 
   C  15    3.5893     3.3298     0.0000 
   C  16    1.0393     0.5938     2.7459     0.0000 
   C  17    3.9260     3.7391     0.6010     3.1748     0.0000 
   C  18    2.9939     2.7433     0.5954     2.1646     1.0375     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
   F  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000


BOND ANGLES
   2    1    6  Car   B2   O3    121.029
   2    1    7  Car   B2   O3    119.745
   6    1    7   O3   B2   O3    119.226
   1    2    3   B2  Car  Car    119.745
   1    2   13   B2  Car  Car    120.343
   3    2   13  Car  Car  Car    119.912
   2    3    4  Car  Car  Car    119.745
   3    4    5  Car  Car   O3    119.595
   3    4   16  Car  Car  Car    119.745
   5    4   16   O3  Car  Car    120.660
   4    5   10  Car   O3   C3    120.265
   9    8   11  Car  Car  Car    120.565
   8    9   12  Car  Car    F    120.964
   8    9   17  Car  Car  Car    119.874
  12    9   17    F  Car  Car    119.162
   5   10   11   O3   C3  Car    120.607
   8   11   10  Car  Car   C3    120.404
   8   11   18  Car  Car  Car    120.343
  10   11   18   C3  Car  Car    119.253
   2   13   14  Car  Car  Car    120.343
  13   14   16  Car  Car  Car    120.343
  17   15   18  Car  Car  Car    120.266
   4   16   14  Car  Car  Car    119.912
   9   17   15  Car  Car  Car    119.162
  11   18   15  Car  Car  Car    119.790


TORSION ANGLES
   3    2    1    6      0.026
   3    2    1    7    179.974
  13    2    1    6    179.974
  13    2    1    7      0.026
   4    3    2    1    179.974
   4    3    2   13      0.026
   5    4    3    2    179.974
  16    4    3    2      0.026
  10    5    4    3      0.026
  10    5    4   16    179.974
   9    8   11   10    179.974
   9    8   11   18      0.026
  12    9    8   11    179.974
  17    9    8   11      0.026
  11   10    5    4    179.974
   8   11   10    5    179.974
  18   11   10    5      0.026
  14   13    2    1    179.974
  14   13    2    3      0.026
  16   14   13    2      0.026
  17   15   18   11      0.026
   4   16   14   13      0.026
   9   17   15   18      0.026
  15   18   11    8      0.026
  15   18   11   10    179.974
   3    4   16   14      0.026
   5    4   16   14    179.974
  15   17    9    8      0.026
  15   17    9   12    179.974