Accuracy

8-hydroxy-5-nitroquinoline   1354 8-Hydroxy-5-nitroquinoline

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    #  Species Formula
  1344 o-NitrophenolC6H5NO3
  1345 p-NitrophenolC6H5NO3
  1346 TyrosineC9H11NO3
  1347 Dinitrogen trioxideN2O3
  1348 Dinitrogen trioxide (Geo)N2O3
  1349 Barbituric acidC4H4N2O3
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3
  1353 ALA-ALAC6H12N2O3
  1354 8-Hydroxy-5-nitroquinoline C9H6N2O3
  1355 Pro-pro (Geo)C10H16N2O3
  1356 PRO-PROC10H16N2O3
  1357 Val-val (Geo)C10H20N2O3
  1358 VAL-VALC10H20N2O3
  1359 Ile-ile (Geo)C12H24N2O3
  1360 ILE-ILEC12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1364 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3


ΔHf: -0.4 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
8-Hydroxy-5-nitroquinoline
 H=-0.41 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37041897 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.42656821 +1  119.4817759 +1    0.0000000 +0     2     1     0
  N     1.31951245 +1  122.1486275 +1   -0.0576830 +1     3     2     1
  C     1.37241324 +1  118.6063349 +1    0.0484903 +1     4     3     2
  C     1.41602948 +1  123.6361507 +1    0.0468541 +1     5     4     3
  C     1.42540846 +1  117.6326952 +1  179.9445125 +1     6     5     4
  C     1.39024421 +1  121.0650608 +1    0.1141147 +1     7     6     5
  C     1.39911620 +1  121.4923268 +1   -0.1035561 +1     8     7     6
  C     1.38330026 +1  118.8968585 +1    0.0249763 +1     9     8     7
  N     1.44768043 +1  122.0888355 +1 -179.9198124 +1     7     6     8
  O     1.22075613 +1  119.8731876 +1    1.6108712 +1    11     7     6
  O     1.22293591 +1  117.6518888 +1  179.9416602 +1    11     7    12
  O     1.33761965 +1  117.9197542 +1 -179.9966501 +1    10     9     8
  H     1.09697639 +1  119.9689694 +1  179.9713876 +1     1     2     3
  H     1.08911072 +1  121.3442192 +1 -179.9918220 +1     2     1     3
  H     1.09729156 +1  120.8556808 +1 -179.9810932 +1     3     2     4
  H     1.10136498 +1  119.8432899 +1 -179.9698152 +1     8     7     9
  H     1.08971317 +1  120.8245966 +1  179.9875728 +1     9     8    10
  H     1.00870875 +1  111.4949388 +1 -179.9926198 +1    14    10     9