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2-(DIMETHYLAMINO)PYRIDINE-5-BORONIC ACID
2-(DIMETHYLAMINO)PYRIDINE-5-BORONIC ACID
ID: BP-12106
CAS:579525-46-5
Supplier:BroadPharm

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SMILES:c1(B(O)O)cnc(N(C)C)cc1	
FORMULA: C7H11BN2O2
MASS: 165.9854
EXACT MASS: 166.0913580
INTERATOMIC DISTANCES

              C   1      N   2      B   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.9468     0.0000 
   B   3    1.7303     4.5253     0.0000 
   C   4    3.4260     1.7180     5.1563     0.0000 
   C   5    1.7208     1.6853     2.9872     2.9625     0.0000 
   N   6    5.1377     2.9833     6.8680     1.7117     4.5271     0.0000 
   C   7    1.6874     3.4000     2.9626     2.9692     2.9505     4.5358 
   C   8    2.9625     2.9656     4.5451     1.7208     3.4260     2.9717 
   O   9    2.9542     5.1041     1.6907     6.1619     3.4188     7.8352 
   O  10    2.9837     5.9305     1.7167     6.1971     4.5541     7.8688 
   C  11    6.1705     4.5332     7.8631     2.9583     5.9208     1.6962 
   C  12    6.1851     3.4545     7.8743     2.9753     5.1398     1.7250 

              C   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7200     0.0000 
   O   9    4.4962     5.9167     0.0000 
   O  10    3.4344     5.1542     2.9609     0.0000 
   C  11    5.1506     3.4308     9.0435     8.5850     0.0000 
   C  12    5.9445     4.5486     8.5586     9.0926     2.9567     0.0000 




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


BOND ANGLES
   3    1    5   B2  Car  Car    119.899
   3    1    7   B2  Car  Car    120.180
   5    1    7  Car  Car  Car    119.921
   4    2    5  Car  Nar  Car    121.026
   1    3    9  Car   B2   O3    119.429
   1    3   10  Car   B2   O3    119.899
   9    3   10   O3   B2   O3    120.673
   6    4    8  Npl  Car  Car    119.937
   2    4    8  Nar  Car  Car    119.176
   2    4    6  Nar  Car  Npl    120.887
   1    5    2  Car  Car  Nar    119.798
   4    6   11  Car  Npl   C3    120.476
   4    6   12  Car  Npl   C3    119.937
  11    6   12   C3  Npl   C3    119.588
   1    7    8  Car  Car  Car    120.780
   4    8    7  Car  Car  Car    119.298


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