SMILES:c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)N	

FORMULA: C11H12N2O3
MASS: 220.2246
EXACT MASS: 220.0847923
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3311     0.0000 
   N   3    2.1526     2.1422     0.0000 
   C   4    1.3269     2.1437     1.3313     0.0000 
   C   5    2.6616     3.9872     3.7575     2.4461     0.0000 
   C   6    1.3261     2.3687     3.4399     2.3678     2.3114     0.0000 
   C   7    2.1480     1.3215     1.3198     2.1420     4.4915     3.4332 
   C   8    2.2989     3.5597     4.0657     2.7704     1.3237     1.3370 
   C   9    2.4379     1.3366     3.4042     3.4630     5.0393     3.0094 
   O  10    2.3032     3.4666     2.6272     1.4600     1.3279     2.6618 
   C  11    3.4176     2.3075     2.4237     3.4627     5.8314     4.6370 
   C  12    3.5971     2.3083     3.9625     4.3972     6.2525     4.3202 
   N  13    3.5140     4.6716     5.3917     4.1040     2.3028     2.3049 
   O  14    3.9930     5.3179     4.9182     3.6629     1.3314     3.5280 
   C  15    3.9745     2.6619     3.5849     4.3971     6.5872     4.9866 
   O  16    4.7317     3.5233     5.2893     5.6566     7.3367     5.2329 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.4212     0.0000 
   C   9    2.2994     4.3368     0.0000 
   O  10    3.6003     2.2924     4.7138     0.0000 
   C  11    1.3398     5.7142     2.6599     4.9118     0.0000 
   C  12    2.6602     5.6369     1.3258     5.7696     2.3048     0.0000 
   N  13    5.6617     1.3342     5.2178     3.5141     6.9154     6.5434 
   O  14    5.7688     2.3014     6.3591     2.3049     7.1060     7.5823 
   C  15    2.3087     6.2193     2.2965     5.8518     1.3325     1.3257 
   O  16    3.9893     6.5699     2.3000     6.9809     3.5182     1.3291 

              N  13      O  14      C  15      O  16
              --------------------------------------------
   N  13    0.0000 
   O  14    2.6619     0.0000 
   C  15    7.2861     7.9067     0.0000 
   O  16    7.3119     8.6524     2.2980     0.0000 



ATOMIC CHARGES
   C   1    0.0005085795
   C   2    0.0184149941
   N   3   -0.2441734164
   C   4    0.0946268885
   C   5    0.3822018880
   C   6    0.0585602395
   C   7    0.0812414731
   C   8    0.1986872111
   C   9    0.0432578981
   O  10   -0.2440384973
   C  11    0.0223685633
   C  12    0.1958334938
   N  13   -0.1204536536
   O  14   -0.2440384973
   C  15    0.0435718681
   O  16   -0.2865690323


BOND ANGLES
   3    7    2  Nar  Car  Car    108.392
   7    2    1  Car  Car  Car    108.149
  11   15   12  Car  Car  Car    120.231
  15   12    9  Car  Car  Car    120.019
   2    7    3  Car  Car  Nar    108.392
   7    3    4  Car  Nar  Car    107.795
  12   15   11  Car  Car  Car    120.231
  15   11    7  Car  Car  Car    119.516


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


CHIRAL ATOMS
   C     8 is chiral: counterclockwise