SMILES:c1(nc(nc(n1)SC)NC(C)C)N(N=O)C(C)C	

FORMULA: C10H18N6OS
MASS: 270.3545
EXACT MASS: 270.1262802
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.8292     0.0000 
   N   3    0.8269     1.4337     0.0000 
   N   4    1.6523     1.4292     1.4316     0.0000 
   C   5    1.4337     0.8269     1.6542     0.8233     0.0000 
   C   6    1.4292     1.6523     0.8233     0.8292     1.4316     0.0000 
   N   7    0.8275     1.4388     1.4292     2.4798     2.1924     2.1826 
   N   8    1.4331     2.1926     1.6508     2.9790     2.8668     2.4741 
   O   9    2.1783     2.8606     2.4669     3.7766     3.5977     3.2902 
   N  10    2.1874     1.4301     2.4792     1.4280     0.8250     2.1861 
   S  11    2.1803     2.4735     1.4250     1.4280     2.1802     0.8212 
   C  12    1.4250     1.6529     2.1795     2.9745     2.4798     2.8542 
   C  13    2.8617     2.1829     2.9782     1.6500     1.4280     2.4792 
   C  14    1.6497     1.4334     2.4766     2.8625     2.1916     2.9767 
   C  15    2.9822     2.4807     2.8637     1.4321     1.6538     2.1888 
   C  16    2.4737     2.9752     1.6467     2.1830     2.8572     1.4256 
   C  17    2.1792     2.4779     2.8543     3.7806     3.3048     3.5919 
   C  18    3.5992     2.8570     3.7840     2.4750     2.1814     3.3042 

              N   7      N   8      O   9      N  10      S  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.8250     0.0000 
   O   9    1.4218     0.8161     0.0000 
   N  10    2.8688     3.6060     4.2906     0.0000 
   S  11    2.8542     2.9705     3.7676     2.8559     0.0000 
   C  12    0.8233     1.4301     1.6500     2.9820     3.5891     0.0000 
   C  13    3.6051     4.2947     5.0194     0.8233     2.9741     3.7860 
   C  14    1.4321     2.1862     2.4751     2.4870     3.7791     0.8250 
   C  15    3.7923     4.3752     5.1543     1.4333     2.4750     4.1336 
   C  16    2.9701     2.8526     3.5821     3.5956     0.8250     3.7737 
   C  17    1.4251     1.6487     1.4315     3.7882     4.2793     0.8250 
   C  18    4.2958     5.0262     5.7175     1.4269     3.7806     4.3712 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.3103     0.0000 
   C  15    0.8305     3.7951     0.0000 
   C  16    3.7807     4.1233     3.3000     0.0000 
   C  17    4.5990     1.4267     4.9585     4.3577     0.0000 
   C  18    0.8250     3.7907     1.4332     4.5938     5.1582     0.0000 




ATOMIC CHARGES
   C   1    0.2460454309
   N   2   -0.1780520123
   N   3   -0.1870489381
   N   4   -0.1872722745
   C   5    0.2406233958
   C   6    0.1950308070
   N   7   -0.1456946878
   N   8    0.0522539562
   O   9   -0.1255905877
   N  10   -0.2055279928
   S  11   -0.0746106235
   C  12    0.1025204689
   C  13    0.0956333448
   C  14    0.0237971736
   C  15    0.0234320556
   C  16    0.0772312547
   C  17    0.0237971736
   C  18    0.0234320556


BOND ANGLES
   5    4    6  Car  Nar  Car    120.069
   4    6    3  Nar  Car  Nar    120.069
  16   11    6   C3   S3  Car    119.996
  11    6    3   S3  Car  Nar    120.116
  17   12    7   C3   C3  Npl    119.674
  12    7    1   C3  Npl  Car    119.365
  18   13   10   C3   C3  Npl    119.923
  13   10    5   C3  Npl  Car    120.069
   6    4    5  Car  Nar  Car    120.069
   4    5    2  Nar  Car  Nar    120.009
   6   11   16  Car   S3   C3    119.996
   7   12   17  Npl   C3   C3    119.674
  10   13   18  Npl   C3   C3    119.923


TORSION ANGLES
   5    4    6    3      0.026
   5    4    6   11    179.974
  10    5    2    1    179.974
   4    5    2    1      0.026
   4    6    3    1      0.026
  11    6    3    1    179.974
   8    7    1    2    179.974
   8    7    1    3      0.026
  12    7    1    2      0.026
  12    7    1    3    179.974
   9    8    7    1    179.974
   9    8    7   12      0.026
  13   10    5    2    179.974
  13   10    5    4      0.026
  16   11    6    4    179.974
  16   11    6    3      0.026
  14   12    7    1      0.026
  14   12    7    8    179.974
  17   12    7    1    179.974
  17   12    7    8      0.026
  15   13   10    5      0.026
  18   13   10    5    179.974
   6    4    5    2      0.026
   6    4    5   10    179.974
   5    2    1    7    179.974
   5    2    1    3      0.026
   6    3    1    7    179.974
   6    3    1    2      0.026


CHIRAL ATOMS
   N     7 is chiral: counterclockwise
   C    12 is chiral: counterclockwise
   C    13 is chiral: counterclockwise