SMILES:c1(c(nc(nc1)C)O)C(=O)OCC	

FORMULA: C8H10N2O3
MASS: 182.1766
EXACT MASS: 182.0691422
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7613     0.0000 
   N   3    1.3000     0.7396     0.0000 
   C   4    0.7439     1.3000     1.9751     0.0000 
   C   5    0.7417     1.2984     1.4967     1.2931     0.0000 
   N   6    1.2984     1.4917     1.2859     1.9849     0.7613     0.0000 
   C   7    1.4967     1.2859     0.7417     2.2404     1.3000     0.7396 
   O   8    1.3003     1.5050     2.2446     0.7500     1.9804     2.5986 
   O   9    1.3056     0.7500     1.2931     1.4967     1.9808     2.2417 
   O  10    1.2875     1.9842     2.5875     0.7504     1.4900     2.2512 
   C  11    2.2471     1.9705     1.2921     2.9908     1.9857     1.2875 
   C  12    2.0224     2.6807     3.3185     1.3872     2.2219     2.9815 
   C  13    2.6558     3.3578     3.9539     2.0885     2.7099     3.4438 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.6962     0.0000 
   O   9    1.9726     1.3000     0.0000 
   O  10    2.6940     1.2993     2.2471     0.0000 
   C  11    0.7504     3.4289     2.5851     3.4274     0.0000 
   C  12    3.4438     1.6618     2.8304     0.7499     4.1755     0.0000 
   C  13    3.9904     2.4004     3.5585     1.3748     4.6954     0.7396 

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



ATOMIC CHARGES
   C   1    0.1523540481
   C   2    0.2880926573
   N   3   -0.1927326083
   C   4    0.3474971896
   C   5    0.1115408708
   N   6   -0.2287121587
   C   7    0.1428447241
   O   8   -0.2446643409
   O   9   -0.2648731047
   O  10   -0.4452903686
   C  11    0.0737646441
   C  12    0.2088964551
   C  13    0.0512819921


BOND ANGLES
   7    3    2  Car  Nar  Car    120.466
   3    2    1  Nar  Car  Car    120.023
   2    3    7  Car  Nar  Car    120.466
   3    7    6  Nar  Car  Nar    120.466


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