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Ibandronic acid
Ibandronic acid ID: B184483
CAS:114084-78-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(P(=O)(O)O)(P(=O)(O)O)(CCN(CCCCC)C)O	
FORMULA: C9H23NO7P2
MASS: 319.2289
EXACT MASS: 319.0949753
INTERATOMIC DISTANCES

              C   1      P   2      P   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   P   2    0.7468     0.0000 
   P   3    0.7425     0.9081     0.0000 
   C   4    0.7425     1.1804     1.4849     0.0000 
   O   5    1.4767     0.7425     1.5645     1.7368     0.0000 
   O   6    1.4742     1.5659     0.7447     2.2123     2.0890     0.0000 
   O   7    0.7425     1.4767     1.0500     1.0500     2.2150     1.5607 
   O   8    1.2875     0.7411     0.9281     1.8858     0.9034     1.2386 
   O   9    1.2896     0.9283     0.7459     1.9678     1.2356     0.9077 
   O  10    1.0500     1.5645     0.7425     1.6602     2.2745     0.9039 
   O  11    0.9070     0.7484     1.4835     0.7396     1.0583     2.2140 
   C  12    1.3673     1.9142     2.0731     0.7375     2.4620     2.7448 
   N  13    2.1026     2.6018     2.8121     1.4271     3.0750     3.4776 
   C  14    2.6035     3.1993     3.2493     2.0250     3.7396     3.8405 
   C  15    2.5115     2.8454     3.2523     1.7720     3.1622     3.9657 
   C  16    3.3099     3.8680     3.9736     2.6876     4.3583     4.5746 
   C  17    4.5630     5.1468     5.1968     3.9670     5.6458     5.7532 
   C  18    3.8650     4.4775     4.4790     3.3042     5.0140     5.0201 
   C  19    5.1394     5.7603     5.7344     4.5875     6.2945     6.2430 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.8882     0.0000 
   O   9    1.7811     0.3401     0.0000 
   O  10    0.7425     1.6640     1.4372     0.0000 
   O  11    1.5611     1.4775     1.6749     1.9532     0.0000 
   C  12    1.2831     2.6026     2.6511     2.0185     1.4252     0.0000 
   N  13    1.9772     3.3128     3.3798     2.7196     2.0167     0.7391 
   C  14    2.2810     3.8727     3.8916     2.9972     2.6888     1.2875 
   C  15    2.5649     3.5853     3.7157     3.2937     2.1473     1.2843 
   C  16    3.0159     4.5622     4.5994     3.7323     3.3000     1.9596 
   C  17    4.1964     5.8304     5.8505     4.8781     4.5875     3.2334 
   C  18    3.4670     5.1431     5.1471     4.1405     3.9595     2.5667 
   C  19    4.7061     6.4212     6.4160     5.3496     5.2384     3.8500 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    0.7426     0.0000 
   C  15    0.7458     1.2864     0.0000 
   C  16    1.2833     0.7354     1.4843     0.0000 
   C  17    2.5708     1.9596     2.6768     1.2875     0.0000 
   C  18    1.9596     1.2792     2.2233     0.7391     0.7426     0.0000 
   C  19    3.2292     2.5625     3.3957     1.9596     0.7354     1.2833 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.2172904388
   P   2    0.1511359723
   P   3    0.1511359723
   C   4    0.0619543222
   O   5   -0.4572513679
   O   6   -0.4572513679
   O   7   -0.2107595822
   O   8   -0.3552609188
   O   9   -0.3552609188
   O  10   -0.3552609188
   O  11   -0.3552609188
   C  12    0.0756105586
   N  13   -0.2713959484
   C  14    0.0721349847
   C  15    0.0896374122
   C  16    0.0173274748
   C  17    0.0000463039
   C  18    0.0014279112
   C  19    0.0000005908


BOND ANGLES
   2    1    3  Pac   C3  Pac     75.143
   2    1    4  Pac   C3   C3    104.857
   2    1    7  Pac   C3   O3    165.143
   3    1    4  Pac   C3   C3    179.974
   3    1    7  Pac   C3   O3     90.000
   4    1    7   C3   C3   O3     90.000
   1    2    5   C3  Pac   O2    165.143
   1    2    8   C3  Pac   O3    119.836
   1    2   11   C3  Pac   O3     74.693
   5    2    8   O2  Pac   O3     75.021
   5    2   11   O2  Pac   O3     90.449
   8    2   11   O3  Pac   O3    165.470
   1    3    6   C3  Pac   O2    164.863
   1    3    9   C3  Pac   O3    120.107
   1    3   10   C3  Pac   O3     90.000
   6    3    9   O2  Pac   O3     75.030
   6    3   10   O2  Pac   O3     74.863
   9    3   10   O3  Pac   O3    149.893
   1    4   12   C3   C3   C3    135.000
   4   12   13   C3   C3   N3    150.254
  12   13   14   C3   N3   C3    120.665
  12   13   15   C3   N3   C3    119.746
  14   13   15   C3   N3   C3    119.589
  13   14   16   N3   C3   C3    120.503
  14   16   18   C3   C3   C3    120.346
  18   17   19   C3   C3   C3    120.503
  16   18   17   C3   C3   C3    120.665


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   5    2    1    7    179.974
   8    2    1    3      0.026
   8    2    1    4    179.974
   8    2    1    7      0.026
  11    2    1    3    179.974
  11    2    1    4      0.026
  11    2    1    7    179.974
   6    3    1    2    179.974
   6    3    1    4      0.026
   6    3    1    7      0.026
   9    3    1    2      0.026
   9    3    1    4    179.974
   9    3    1    7    179.974
  10    3    1    2    179.974
  10    3    1    4      0.026
  10    3    1    7      0.026
  12    4    1    2    179.974
  12    4    1    3      0.026
  12    4    1    7      0.026
  13   12    4    1    179.974
  14   13   12    4    179.974
  15   13   12    4      0.026
  16   14   13   12    179.974
  16   14   13   15      0.026
  18   16   14   13    179.974
  19   17   18   16    179.974
  17   18   16   14    179.974