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Products Information


ID: 1701407946
Supplier:Focus Synthesis LLC.

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SMILES:n1sc2c(c(ncn2)N)c1C	
FORMULA: C6H6N4S
MASS: 166.2036
EXACT MASS: 166.0313172
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3374     0.0000 
   S   3    0.8276     1.3406     0.0000 
   C   4    1.3375     0.8259     0.8296     0.0000 
   C   5    2.1471     0.8201     2.1147     1.4223     0.0000 
   C   6    0.8310     0.8310     1.3472     1.3441     1.5083     0.0000 
   N   7    2.1503     1.4295     1.5095     0.8242     1.6434     2.1236 
   N   8    2.7281     1.4266     2.4606     1.6421     0.8262     2.2318 
   C   9    2.7300     1.6483     2.2298     1.4265     1.4222     2.4679 
   N  10    2.5746     1.4187     2.7557     2.1726     0.8217     1.7841 
   C  11    1.4897     1.4486     2.1457     2.1253     1.8282     0.8154 

              N   7      N   8      C   9      N  10      C  11
              -------------------------------------------------------
   N   7    0.0000 
   N   8    1.4186     0.0000 
   C   9    0.8241     0.8134     0.0000 
   N  10    2.4651     1.4294     2.1726     0.0000 
   C  11    2.8580     2.6464     3.0652     1.7191     0.0000 



ATOMIC CHARGES
   N   1   -0.2118862094
   C   2    0.0742347360
   S   3    0.0321423785
   C   4    0.1338471629
   C   5    0.1744994805
   C   6    0.0719788905
   N   7   -0.2157577665
   N   8   -0.2056168524
   C   9    0.2006485506
   N  10   -0.1070369865
   C  11    0.0529466156


BOND ANGLES
   3    1    6   S2  Nar  Car    108.626
   5    2    6  Car  Car  Car    132.000
   4    2    6  Car  Car  Car    108.437
   4    2    5  Car  Car  Car    119.563
   1    3    4  Nar   S2  Car    107.616
   3    4    7   S2  Car  Nar    131.780
   2    4    3  Car  Car   S2    108.155
   2    4    7  Car  Car  Nar    120.065
   2    5    8  Car  Car  Nar    120.117
   2    5   10  Car  Car  Npl    119.563
   8    5   10  Nar  Car  Npl    120.320
   1    6    2  Nar  Car  Car    107.165
   2    6   11  Car  Car   C3    123.252
   1    6   11  Nar  Car   C3    129.582
   4    7    9  Car  Nar  Car    119.867
   5    8    9  Car  Nar  Car    120.320
   7    9    8  Nar  Car  Nar    120.068


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