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4-(5-Amino-benzoimidazol-1-ylmethyl)-benzonitrile 3HCl salt
4-(5-Amino-benzoimidazol-1-ylmethyl)-benzonitrile 3HCl salt ID: B203974
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)ncn2Cc1ccc(cc1)C#N)N	
FORMULA: C15H12N4
MASS: 248.2826
EXACT MASS: 248.1061964
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4724     0.0000 
   C   3    0.8183     0.4725     0.0000 
   C   4    0.9449     0.8183     0.4724     0.0000 
   C   5    0.8183     0.9449     0.8182     0.4724     0.0000 
   C   6    0.4725     0.8184     0.9449     0.8183     0.4724     0.0000 
   N   7    0.4724     0.8183     1.2500     1.4173     1.2499     0.8183 
   N   8    1.4105     1.2761     0.8632     0.4725     0.7644     1.2114 
   C   9    1.5633     1.5633     1.2305     0.7645     0.7645     1.2305 
   N  10    1.2761     1.4105     1.2113     0.7644     0.4725     0.8632 
   C  11    1.7021     1.4308     0.9589     0.8013     1.2215     1.6185 
   C  12    2.1449     1.8699     1.3974     1.2302     1.6178     2.0399 
   C  13    2.4600     2.1277     1.6651     1.5945     2.0166     2.4128 
   C  14    2.8846     2.5665     2.1004     1.9927     2.3884     2.8071 
   C  15    3.0230     2.7596     2.2872     2.0904     2.4275     2.8770 
   C  16    2.7726     2.5661     2.1003     1.8277     2.1079     2.5722 
   C  17    2.3277     2.1272     1.6649     1.3829     1.6749     2.1350 
   C  18    3.5613     3.2997     2.8273     2.6256     2.9476     3.4034 
   N  19    4.8047     4.5497     4.0772     3.8644     4.1616     4.6255 

              N   7      N   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.8821     0.0000 
   C   9    2.0108     0.4724     0.0000 
   N  10    1.6792     0.7644     0.4724     0.0000 
   C  11    2.1666     0.5174     0.9415     1.2818     0.0000 
   C  12    2.6103     0.8620     1.1709     1.5904     0.4439     0.0000 
   C  13    2.9113     1.2811     1.6152     2.0268     0.7968     0.4449 
   C  14    3.3415     1.6304     1.8923     2.3374     1.1927     0.7706 
   C  15    3.4917     1.6663     1.8207     2.2892     1.3312     0.8897 
   C  16    3.2450     1.3705     1.4412     1.9137     1.1550     0.7705 
   C  17    2.8001     0.9282     1.0513     1.5187     0.7393     0.4448 
   C  18    4.0308     2.1922     2.3043     2.7766     1.8716     1.4299 
   N  19    5.2754     3.4191     3.4743     3.9433     3.1210     2.6798 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.4449     0.0000 
   C  15    0.7705     0.4448     0.0000 
   C  16    0.8897     0.7705     0.4449     0.0000 
   C  17    0.7705     0.8898     0.7706     0.4449     0.0000 
   C  18    1.2608     0.8446     0.5405     0.8644     1.2742     0.0000 
   N  19    2.4836     2.0444     1.7902     2.0538     2.4913     1.2500 

              N  19
              -----------
   N  19    0.0000 



ATOMIC CHARGES
   C   1    0.0906890612
   C   2    0.0196377771
   C   3    0.0201515069
   C   4    0.0792662841
   C   5    0.1001125042
   C   6    0.0386687999
   N   7   -0.1280053008
   N   8   -0.3048025240
   C   9    0.1787824005
   N  10   -0.2238819628
   C  11    0.1342833559
   C  12    0.0004641571
   C  13   -0.0017031538
   C  14    0.0100142218
   C  15    0.0684295101
   C  16    0.0100142218
   C  17   -0.0017031538
   C  18    0.1004129546
   N  19   -0.1908306601


BOND ANGLES
   6    1    7  Car  Car  Npl    119.984
   2    1    6  Car  Car  Car    120.005
   2    1    7  Car  Car  Npl    120.011
   1    2    3  Car  Car  Car    119.995
   2    3    4  Car  Car  Car    120.005
   3    4    8  Car  Car  Nar    132.002
   3    4    5  Car  Car  Car    120.001
   5    4    8  Car  Car  Nar    107.998
   6    5   10  Car  Car  Nar    131.991
   4    5    6  Car  Car  Car    120.011
   4    5   10  Car  Car  Nar    107.998
   1    6    5  Car  Car  Car    119.984
   4    8    9  Car  Nar  Car    108.004
   4    8   11  Car  Nar   C3    107.998
   9    8   11  Car  Nar   C3    143.998
   8    9   10  Nar  Car  Nar    107.997
   5   10    9  Car  Nar  Car    108.004
   8   11   12  Nar   C3  Car    127.283
  11   12   13   C3  Car  Car    127.412
  11   12   17   C3  Car  Car    112.584
  13   12   17  Car  Car  Car    120.004
  12   13   14  Car  Car  Car    120.001
  13   14   15  Car  Car  Car    119.994
  14   15   16  Car  Car  Car    120.004
  14   15   18  Car  Car   C1    117.679
  16   15   18  Car  Car   C1    122.316
  15   16   17  Car  Car  Car    120.001
  12   17   16  Car  Car  Car    119.994
  15   18   19  Car   C1   N1    177.813


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