SMILES:n1c(sc2c1CC[C@@H](C2)NC(=O)CC)N	ChemMol.com

FORMULA: C10H15N3OS
MASS: 225.3106
EXACT MASS: 225.0935831
INTERATOMIC DISTANCES

              N   1      C   2      C   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.1975     0.0000 
   C   3    0.7285     1.1964     0.0000 
   S   4    1.1875     0.7472     0.7318     0.0000 
   C   5    0.7472     0.7375     1.1951     1.1975     0.0000 
   C   6    1.9004     0.7396     1.9253     1.3583     1.2822     0.0000 
   C   7    3.4267     2.5750     3.7314     3.2949     2.6797     1.9727 
   N   8    2.9684     1.9735     3.1641     2.6542     2.2342     1.3000 
   C   9    2.2233     1.2917     2.4573     2.0168     1.4874     0.7541 
   C  10    1.3592     1.2894     1.9269     1.9062     0.7439     1.4958 
   N  11    1.3118     1.9195     0.7458     1.3137     1.9187     2.6288 
   O  12    3.2952     2.6785     3.7306     3.4255     2.5750     2.2342 
   C  13    2.0168     1.4874     2.4567     2.2233     1.2917     1.2906 
   C  14    4.1506     3.2385     4.4176     3.9321     3.4036     2.5792 
   C  15    4.6760     3.8625     5.0140     4.5803     3.9331     3.2462 

              C   7      N   8      C   9      C  10      N  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.7375     0.0000 
   C   9    1.2833     0.7468     0.0000 
   C  10    2.2404     1.9818     1.2978     0.0000 
   N  11    4.4740     3.8929     3.1966     2.6300     0.0000 
   O  12    0.7417     1.2822     1.4801     1.9751     4.4734     0.0000 
   C  13    1.4822     1.2864     0.7375     0.7582     3.1961     1.2833 
   C  14    0.7411     1.2792     1.9612     2.9816     5.1542     1.2843 
   C  15    1.2875     1.9604     2.5708     3.4156     5.7580     1.4859 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.2233     0.0000 
   C  15    2.6757     0.7447     0.0000 



ATOMIC CHARGES
   N   1   -0.2261745524
   C   2    0.0252278914
   C   3    0.1999546514
   S   4   -0.0530754418
   C   5    0.0631079998
   C   6    0.0558797261
   C   7    0.2413240856
   N   8   -0.2068151793
   C   9    0.1005891478
   C  10    0.0478323032
   N  11   -0.0997842248
   O  12   -0.2733437242
   C  13    0.0283235363
   C  14    0.0868353510
   C  15    0.0101184301


BOND ANGLES
   4    2    5   S2  Car  Car    107.526
   2    5    1  Car  Car  Nar    107.526
   9    6    2   C3   C3  Car    119.712
   6    2    5   C3  Car  Car    120.466
   6    2    4   C3  Car   S2    132.009
  13    9    8   C3   C3  Nam    120.143
   8    9   13  Nam   C3   C3    120.143
   9   13   10   C3   C3   C3    120.366
   5    2    4  Car  Car   S2    107.526
   2    4    3  Car   S2  Car    107.976
   2    6    9  Car   C3   C3    119.712
   6    9    8   C3   C3  Nam    120.035
   6    9   13   C3   C3   C3    119.822


TORSION ANGLES
   6    2    5    1    179.974
   6    2    5   10      0.026
   4    2    5    1      0.026
   4    2    5   10    179.974
   4    3    1    5      0.026
  11    3    1    5    179.974
   2    4    3    1      0.026
   2    4    3   11    179.974
   2    5    1    3      0.026
  10    5    1    3    179.974
   9    6    2    5      0.026
   9    6    2    4    179.974
  12    7    8    9      0.026
  14    7    8    9    179.974
  13    9    8    7      0.026
   6    9    8    7    179.974
   8    9   13   10    179.974
   6    9   13   10      0.026
  13   10    5    2      0.026
  13   10    5    1    179.974
   9   13   10    5      0.026
  15   14    7    8    179.974
  15   14    7   12      0.026
   5    2    4    3      0.026
   6    2    4    3    179.974
   2    6    9    8    179.974
   2    6    9   13      0.026


CHIRAL ATOMS
   C     9 is chiral: clockwise