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Indole-3-boronic acid
Indole-3-boronic acid ID: API-22374
CAS:741253-05-4
Supplier:APIchem

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SMILES:[nH]1cc(c2ccccc12)B(O)O	ChemMol.com
FORMULA: C8H8BNO2
MASS: 160.9656
EXACT MASS: 161.0648089
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.4643     1.5231     0.0000 
   C   4    2.4642     2.4642     1.5230     0.0000 
   C   5    3.9050     3.9666     2.7826     1.5230     0.0000 
   C   6    4.5467     5.0394     4.1133     2.6379     1.5230     0.0000 
   C   7    4.1133     5.0394     4.5467     3.0460     2.6379     1.5230 
   C   8    2.7826     3.9666     3.9051     2.6379     3.0460     2.6379 
   C   9    1.5229     2.4642     2.4643     1.5230     2.6379     3.0460 
   B  10    3.9409     2.7140     1.5230     2.7140     3.4388     4.9446 
   O  11    5.0742     4.0766     2.6378     3.1809     3.1883     4.6717 
   O  12    4.6617     3.1810     2.6379     4.0766     4.9523     6.4468 

              C   7      C   8      C   9      B  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   B  10    5.7109     5.3062     3.9409     0.0000 
   O  11    5.7825     5.7784     4.6616     1.5230     0.0000 
   O  12    7.1198     6.5410     5.0743     1.5230     2.6379     0.0000 




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


BOND ANGLES
   2    1    9  Car  Nar  Car    108.001
   1    2    3  Nar  Car  Car    108.001
   2    3    4  Car  Car  Car    107.996
   2    3   10  Car  Car   B2    125.998
   4    3   10  Car  Car   B2    126.006
   3    4    5  Car  Car  Car    131.998
   3    4    9  Car  Car  Car    108.003
   5    4    9  Car  Car  Car    119.999
   4    5    6  Car  Car  Car    120.000
   5    6    7  Car  Car  Car    120.001
   6    7    8  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    120.000
   1    9    8  Nar  Car  Car    132.001
   4    9    8  Car  Car  Car    119.999
   1    9    4  Nar  Car  Car    108.000
  11   10   12   O3   B2   O3    119.999
   3   10   11  Car   B2   O3    119.996
   3   10   12  Car   B2   O3    120.005


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