SMILES:s1c(ncc1)C(=O)/C=C/N(C)C	

FORMULA: C8H10N2OS
MASS: 182.2428
EXACT MASS: 182.0513840
INTERATOMIC DISTANCES

              S   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8251     0.0000 
   N   3    1.3361     0.8291     0.0000 
   C   4    1.3361     1.3385     0.8250     0.0000 
   C   5    0.8251     1.3386     1.3385     0.8291     0.0000 
   C   6    1.4710     0.8250     1.4746     2.1384     2.1382     0.0000 
   C   7    1.7247     1.4290     2.2128     2.7524     2.5278     0.8251 
   O   8    2.2089     1.4290     1.7270     2.5286     2.7527     0.8250 
   C   9    2.5494     2.1828     2.9026     3.5212     3.3484     1.4290 
   N  10    3.0580     2.8579     3.6316     4.1764     3.8821     2.1828 
   C  11    3.8625     3.5961     4.3312     4.9303     4.6835     2.8580 
   C  12    2.9459     2.9746     3.7977     4.2029     3.7560     2.4750 

              C   7      O   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.4290     0.0000 
   C   9    0.8250     1.6500     0.0000 
   N  10    1.4289     2.4750     0.8250     0.0000 
   C  11    2.1827     2.9746     1.4289     0.8251     0.0000 
   C  12    1.6499     2.9746     1.4289     0.8250     1.4290     0.0000 




ATOMIC CHARGES
   S   1   -0.0627463146
   C   2    0.1496942103
   N   3   -0.2335200867
   C   4    0.1065593531
   C   5    0.0576073635
   C   6    0.2205165780
   C   7    0.0599071911
   O   8   -0.2843583000
   C   9    0.0648197772
   N  10   -0.3030214549
   C  11    0.1122708414
   C  12    0.1122708414


BOND ANGLES
   3    2    6  Nar  Car   C2    126.129
   2    6    7  Car   C2   C2    120.004
   2    6    8  Car   C2   O2    120.004
   8    6    7   O2   C2   C2    119.991
   6    7    9   C2   C2   C2    120.004
   6    2    3   C2  Car  Nar    126.129
   2    3    4  Car  Nar  Car    108.044
   7    6    8   C2   C2   O2    119.991
  12   10   11   C3  Npl   C3    120.002
  11   10   12   C3  Npl   C3    120.002


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


CHIRAL ATOMS
   N    10 is chiral: counterclockwise