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Products Information


ID: 1701407902
Supplier:Focus Synthesis LLC.

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SMILES:n1c2c(nccc2)ccc1	
FORMULA: C8H6N2
MASS: 130.1466
EXACT MASS: 130.0530982
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.1833     0.0000 
   C   3    0.8233     1.4316     0.0000 
   C   4    1.4280     0.8254     0.8250     0.0000 
   C   5    2.4762     0.8192     1.6529     1.4251     0.0000 
   C   6    0.8233     2.4720     1.4250     1.6466     2.9705     0.0000 
   C   7    1.6500     1.4250     1.4280     0.8233     2.1746     1.4280 
   C   8    1.4333     1.6542     0.8305     1.4321     1.4347     2.1851 
   C   9    1.4280     2.1777     1.6466     1.4250     2.8500     0.8250 
   C  10    2.1859     1.4321     1.4333     1.6517     0.8333     2.8583 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    2.1856     0.0000 
   C   9    0.8233     2.4771     0.0000 
   C  10    2.4750     0.8254     2.9738     0.0000 



ATOMIC CHARGES
   N   1   -0.2423169617
   N   2   -0.2423169617
   C   3    0.0989332807
   C   4    0.0989332807
   C   5    0.0989332807
   C   6    0.0989332807
   C   7    0.0222252002
   C   8    0.0222252002
   C   9    0.0222252002
   C  10    0.0222252002


BOND ANGLES
   3    1    6  Car  Nar  Car    119.863
   4    2    5  Car  Nar  Car    120.113
   1    3    4  Nar  Car  Car    120.069
   1    3    8  Nar  Car  Car    120.150
   4    3    8  Car  Car  Car    119.782
   2    4    3  Nar  Car  Car    120.321
   2    4    7  Nar  Car  Car    119.611
   3    4    7  Car  Car  Car    120.069
   2    5   10  Nar  Car  Car    120.137
   1    6    9  Nar  Car  Car    120.069
   4    7    9  Car  Car  Car    119.863
   3    8   10  Car  Car  Car    119.897
   6    9    7  Car  Car  Car    120.069
   5   10    8  Car  Car  Car    119.750


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