SMILES:c12[nH]c3c(c1CCCC2=O)cc(cc3)C	

FORMULA: C13H13NO
MASS: 199.2484
EXACT MASS: 199.0997140
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3286     0.0000 
   C   3    1.3350     2.1543     0.0000 
   C   4    2.1557     2.1542     1.3308     0.0000 
   C   5    2.1543     1.3335     2.1530     1.3291     0.0000 
   C   6    1.3247     2.4240     2.3040     3.4089     3.4612     0.0000 
   C   7    3.4603     3.4089     2.4205     1.3236     2.3019     4.6660 
   C   8    3.4715     2.4396     3.4148     2.3050     1.3350     4.7567 
   O   9    2.3007     2.8877     3.5205     4.4505     4.1615     1.3284 
   C  10    2.3145     3.4185     1.3361     2.4360     3.4707     2.6686 
   C  11    4.3989     3.9730     3.5832     2.2959     2.6600     5.6895 
   C  12    4.4034     3.5968     3.9692     2.6571     2.3042     5.7270 
   C  13    2.3044     3.5912     2.6655     3.9761     4.4039     1.3318 
   C  14    2.6568     3.9660     2.3018     3.5923     4.3988     2.3011 
   C  15    5.6494     5.2902     4.7100     3.5033     3.9794     6.9110 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6625     0.0000 
   O   9    5.7607     5.3254     0.0000 
   C  10    3.1017     4.6847     3.9969     0.0000 
   C  11    1.3272     2.3071     6.6477     4.4103     0.0000 
   C  12    2.3071     1.3272     6.4628     5.0639     1.3375     0.0000 
   C  13    5.0586     5.7378     2.2970     2.3150     6.2487     6.5368 
   C  14    4.4104     5.6997     3.5122     1.3317     5.7014     6.2494 
   C  15    2.2958     3.5093     7.9242     5.3306     1.3194     2.2978 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3317     0.0000 
   C  15    7.3544     6.6582     0.0000 



ATOMIC CHARGES
   C   1    0.1118692908
   N   2   -0.2428010284
   C   3   -0.0002717085
   C   4    0.0149061729
   C   5    0.0810680904
   C   6    0.1901957388
   C   7   -0.0030246210
   C   8    0.0187658391
   O   9   -0.2897476675
   C  10    0.0284801173
   C  11   -0.0217622466
   C  12   -0.0027117309
   C  13    0.0711076741
   C  14    0.0128982855
   C  15    0.0310277940


BOND ANGLES
   4    5    2  Car  Car  Nar    108.002
   5    2    1  Car  Nar  Car    108.039
  11   12    8  Car  Car  Car    119.946
  12    8    5  Car  Car  Car    119.886
  10   14   13   C3   C3   C3    120.733
  14   13    6   C3   C3   C2    119.523
   2    5    4  Nar  Car  Car    108.002
   5    4    3  Car  Car  Car    108.080
  13   14   10   C3   C3   C3    120.733
  14   10    3   C3   C3  Car    119.271
   8   12   11  Car  Car  Car    119.946
  12   11    7  Car  Car  Car    119.946


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