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Tirapazamine
Tirapazamine ID: B187300
CAS:27314-97-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[n+]1(nc([n+](c2c1cccc2)[O-])N)[O-]	
FORMULA: C7H6N4O2
MASS: 178.1481
EXACT MASS: 178.0490755
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.4875     0.0000 
   N   3    0.7468     1.2864     0.0000 
   C   4    1.2859     0.7375     0.7417     0.0000 
   C   5    0.7354     1.2894     1.2833     1.4792     0.0000 
   C   6    1.2822     0.7396     1.4801     1.2750     0.7458     0.0000 
   O   7    0.7458     2.2333     1.2935     1.9686     1.2822     1.9646 
   O   8    2.2250     0.7375     1.9609     1.2807     1.9632     1.2801 
   N   9    1.9677     1.2833     1.2859     0.7468     2.2260     1.9579 
   C  10    1.2875     1.9736     1.9709     2.2296     0.7504     1.2956 
   C  11    1.9610     1.2875     2.2264     1.9588     1.2885     0.7463 
   C  12    1.9588     2.2296     2.5708     2.6712     1.2875     1.4900 
   C  13    2.2192     1.9628     2.6722     2.5625     1.4838     1.2875 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.9708     0.0000 
   N   9    2.5794     1.4817     0.0000 
   C  10    1.4838     2.5757     2.9764     0.0000 
   C  11    2.5707     1.4843     2.5708     1.4875     0.0000 
   C  12    2.2213     2.6755     3.4012     0.7375     1.2859     0.0000 
   C  13    2.6699     2.2239     3.2316     1.2822     0.7396     0.7417 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   N   1   -0.0332204801
   N   2   -0.1195282086
   N   3    0.1096383779
   C   4    0.4839156760
   C   5    0.3279076656
   C   6    0.3064611175
   O   7   -0.5951296789
   O   8   -0.6167086182
   N   9   -0.0331747801
   C  10    0.0794569899
   C  11    0.0771505179
   C  12    0.0066556955
   C  13    0.0065757257


BOND ANGLES
   3    1    5  Nar  Nar  Car    119.949
   3    1    7  Nar  Nar   O-    120.143
   5    1    7  Car  Nar   O-    119.908
   6    2    8  Car  Nar   O-    120.139
   4    2    6  Car  Nar  Car    119.350
   4    2    8  Car  Nar   O-    120.511
   1    3    4  Nar  Nar  Car    119.502
   3    4    9  Nar  Car  Npl    119.502
   2    4    3  Nar  Car  Nar    120.825
   2    4    9  Nar  Car  Npl    119.673
   1    5    6  Nar  Car  Car    119.908
   1    5   10  Nar  Car  Car    120.110
   6    5   10  Car  Car  Car    119.982
   2    6    5  Nar  Car  Car    120.466
   2    6   11  Nar  Car  Car    120.105
   5    6   11  Car  Car  Car    119.430
   5   10   12  Car  Car  Car    119.834
   6   11   13  Car  Car  Car    120.105
  10   12   13  Car  Car  Car    120.184
  11   13   12  Car  Car  Car    120.466


TORSION ANGLES
   8    2    6    5    179.974
   8    2    6   11      0.026
   4    2    6    5      0.026
   4    2    6   11    179.974
   4    3    1    5      0.026
   4    3    1    7    179.974
   9    4    3    1    179.974
   2    4    3    1      0.026
   6    5    1    3      0.026
   6    5    1    7    179.974
  10    5    1    3    179.974
  10    5    1    7      0.026
   2    6    5    1      0.026
   2    6    5   10    179.974
  11    6    5    1    179.974
  11    6    5   10      0.026
  12   10    5    1    179.974
  12   10    5    6      0.026
  13   11    6    2    179.974
  13   11    6    5      0.026
  13   12   10    5      0.026
  11   13   12   10      0.026
   3    4    2    6      0.026
   3    4    2    8    179.974
   9    4    2    6    179.974
   9    4    2    8      0.026
   6   11   13   12      0.026