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Products Information


ID: 1701407960
Supplier:Focus Synthesis LLC.

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SMILES:[nH]1cc(c2c1cncc2)Br	
FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3250     0.0000 
   C   3    1.3326     0.8262     0.0000 
   C   4    0.8201     0.8201     1.3361     0.0000 
   C   5    0.8262     1.3326     0.8250     1.3361     0.0000 
   N   6    2.2266     2.4598     1.6466     2.7272     1.4250     0.0000 
  Br   7    2.1394     0.8307     1.4502     1.4923     2.1267     3.0646 
   C   8    1.5130     2.1155     1.4301     2.1519     0.8269     0.8197 
   C   9    2.1155     1.5130     0.8269     2.1519     1.4301     1.4259 
   C  10    2.4598     2.2266     1.4250     2.7272     1.6466     0.8250 

             Br   7      C   8      C   9      C  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    2.8609     0.0000 
   C   9    1.8288     1.6500     0.0000 
   C  10    2.6404     1.4259     0.8197     0.0000 



ATOMIC CHARGES
   N   1   -0.2417341981
   C   2    0.0551948131
   C   3    0.0284577456
   C   4    0.1055667457
   C   5    0.1009639850
   N   6   -0.2407407294
  Br   7   -0.0473320001
   C   8    0.1178980031
   C   9    0.0227184400
   C  10    0.0990071951


BOND ANGLES
   4    1    5  Car  Nar  Car    108.499
   4    2    7  Car  Car   Br    129.368
   3    2    4  Car  Car  Car    108.499
   3    2    7  Car  Car   Br    122.134
   5    3    9  Car  Car  Car    119.923
   2    3    5  Car  Car  Car    107.613
   2    3    9  Car  Car  Car    132.465
   1    4    2  Nar  Car  Car    107.778
   1    5    3  Nar  Car  Car    107.613
   3    5    8  Car  Car  Car    119.923
   1    5    8  Nar  Car  Car    132.465
   8    6   10  Car  Nar  Car    120.216
   5    8    6  Car  Car  Nar    119.862
   3    9   10  Car  Car  Car    119.862
   6   10    9  Nar  Car  Car    120.216


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