SMILES:S(=O)(=O)(c1ccc(NC(=O)OC)cc1)N	

FORMULA: C8H10N2O4S
MASS: 230.2410
EXACT MASS: 230.0361278
INTERATOMIC DISTANCES

              S   1      C   2      C   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    6.0830     0.0000 
   C   3    1.3459     4.7689     0.0000 
   O   4    1.3291     5.9732     1.8915     0.0000 
   O   5    1.3167     6.4651     1.8829     2.6458     0.0000 
   N   6    5.3000     1.3422     3.9541     5.4641     5.4611     0.0000 
   N   7    1.3291     7.3920     2.6750     1.8796     1.8709     6.6291 
   O   8    5.7859     1.3386     4.5849     5.3920     6.4282     2.3208 
   C   9    2.2921     4.6018     1.3096     3.1710     1.9952     3.5037 
   C  10    2.3067     3.9834     1.3351     1.9938     3.1840     3.5133 
   C  11    3.9750     2.3098     2.6291     4.1913     4.1874     1.3250 
   O  12    7.3866     1.3250     6.0609     7.2980     7.7029     2.3056 
   C  13    3.5251     2.6459     2.2995     3.3288     4.1525     2.2960 
   C  14    3.5156     3.5086     2.2848     4.1425     3.3296     2.2813 
   C  15    8.2812     2.2884     6.9985     8.0137     8.7395     3.5148 

              N   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    7.0236     0.0000 
   C   9    3.5076     4.7918     0.0000 
   C  10    3.5172     3.5064     2.3125     0.0000 
   C  11    5.3041     2.6724     2.2921     2.3067     0.0000 
   O  12    8.7019     2.3119     5.7836     5.3084     3.5157     0.0000 
   C  13    4.7991     2.2854     2.6714     1.3375     1.3391     3.9709 
   C  14    4.7921     3.9862     1.3375     2.6714     1.3138     4.5868 
   C  15    9.5650     2.6543     6.8902     6.0734     4.5981     1.3251 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.3125     0.0000 
   C  15    4.7659     5.7709     0.0000 



ATOMIC CHARGES
   S   1    0.0934986158
   C   2    0.4255345179
   C   3    0.1251313647
   O   4   -0.1502951059
   O   5   -0.1502951059
   N   6   -0.1424370823
   N   7    0.0392102019
   O   8   -0.2241802911
   C   9    0.0213417836
   C  10    0.0213417836
   C  11    0.0767853082
   O  12   -0.4292030817
   C  13    0.0180798990
   C  14    0.0180798990
   C  15    0.2574072931


BOND ANGLES
  11   14    9  Car  Car  Car    119.654
  14    9    3  Car  Car  Car    119.335
   9   14   11  Car  Car  Car    119.654
  14   11   13  Car  Car  Car    121.308


TORSION ANGLES
   8    2    6   11      0.026
  12    2    6   11    179.974
   9    3    1    4    179.974
   9    3    1    5      0.026
   9    3    1    7    180.000
  10    3    1    4      0.026
  10    3    1    5    179.974
  10    3    1    7    180.000
   2    6   11   13      0.026
   2    6   11   14    179.974
  14    9    3    1    179.974
  14    9    3   10      0.026
  13   10    3    1    179.974
  13   10    3    9      0.026
   6   11   13   10    179.974
  14   11   13   10      0.026
  15   12    2    6    179.974
  15   12    2    8      0.026
  11   13   10    3      0.026
  11   14    9    3      0.026
   9   14   11    6    179.974
   9   14   11   13      0.026