SMILES:n1(c(nnc1S)Cc1cscc1)C	

FORMULA: C8H9N3S2
MASS: 211.3072
EXACT MASS: 211.0237893
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2931     0.0000 
   C   3    1.2993     2.2500     0.0000 
   N   4    2.2425     1.3000     2.5960     0.0000 
   N   5    2.2450     2.5940     1.3001     2.2417     0.0000 
   C   6    2.2500     1.2993     3.4394     2.2492     3.8933     0.0000 
   C   7    3.4242     2.2417     4.4918     2.5940     4.6711     1.2859 
   S   8    5.1738     3.8808     5.9334     3.4183     5.6348     3.4208 
   C   9    3.8704     2.5774     4.6629     2.2334     4.4751     2.2270 
   C  10    5.9348     4.6697     6.8579     4.4833     6.7250     3.8829 
   S  11    2.2500     3.4324     1.2931     3.8890     2.2467     4.5001 
   C  12    5.6528     4.4917     6.7417     4.6720     6.8560     3.4289 
   C  13    1.3000     2.2446     2.2471     3.4315     3.4325     2.5995 

              C   7      S   8      C   9      C  10      S  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    2.2492     0.0000 
   C   9    1.2917     1.3035     0.0000 
   C  10    2.5970     1.2972     2.2500     0.0000 
   S  11    5.6500     7.2084     5.9267     8.0928     0.0000 
   C  12    2.2500     2.2425     2.5919     1.2917     7.8915     0.0000 
   C  13    3.8854     5.9353     4.6593     6.4824     2.5977     5.9493 

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



ATOMIC CHARGES
   N   1   -0.2909341587
   C   2    0.1481010855
   C   3    0.2031910255
   N   4   -0.1324559658
   N   5   -0.1216080412
   C   6    0.0926672933
   C   7   -0.0075998817
   S   8   -0.0862557222
   C   9    0.0316167365
   C  10    0.0351401215
   S  11   -0.0092114967
   C  12    0.0036531632
   C  13    0.1336958409


BOND ANGLES
   4    5    3  Nar  Nar  Car     90.231
   5    3    1  Nar  Car  Nar    119.467
  10    8    9  Car   S2  Car    119.808
   8    9    7   S2  Car  Car    120.148
   3    5    4  Car  Nar  Nar     90.231
   5    4    2  Nar  Nar  Car     90.134
   9    8   10  Car   S2  Car    119.808
   8   10   12   S2  Car  Car    120.044


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


CHIRAL ATOMS
   N     1 is chiral: counterclockwise