PM7 Accuracy

8-hydroxy-5-nitroquinoline   1357 8-Hydroxy-5-nitroquinoline

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    #  Species Formula
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 AsparagineC4H8N2O3
  1354 GLY-GLYC4H8N2O3
  1355 GlutamineC5H10N2O3
  1356 ALA-ALAC6H12N2O3
  1357 8-Hydroxy-5-nitroquinoline C9H6N2O3
  1358 Pro-pro (Geo)C10H16N2O3
  1359 PRO-PROC10H16N2O3
  1360 Val-val (Geo)C10H20N2O3
  1361 VAL-VALC10H20N2O3
  1362 Ile-ile (Geo)C12H24N2O3
  1363 ILE-ILEC12H24N2O3
  1364 LEU-LEUC12H24N2O3
  1365 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1366 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1367 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3


DHf: -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     1.37332812  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.42899079  1  120.3920715  1    0.0000000  0     2     1     0
  N     1.32381875  1  121.8742290  1    0.0018081  1     3     2     1
  C     1.36701447  1  116.8976682  1   -0.0159346  1     4     3     2
  C     1.40599775  1  126.3091649  1    0.0293766  1     5     4     3
  C     1.42611745  1  115.9746068  1 -179.9591575  1     6     5     4
  C     1.39289829  1  121.1656757  1    0.0544992  1     7     6     5
  C     1.40358939  1  122.3952387  1   -0.1012871  1     8     7     6
  C     1.38035838  1  117.6440459  1    0.0821762  1     9     8     7
  N     1.44524716  1  121.2648962  1  179.9785949  1     7     6     8
  O     1.22128917  1  119.4155211  1    1.3648320  1    11     7     6
  O     1.22269557  1  117.8857651  1  179.9543647  1    11     7    12
  O     1.32621477  1  123.7434776  1  179.9589905  1    10     9     8
  H     1.09641749  1  120.5459252  1 -179.9960433  1     1     2     3
  H     1.08971611  1  120.9347881  1 -179.9996055  1     2     1     3
  H     1.09642028  1  120.7234210  1  179.9809530  1     3     2     4
  H     1.10180366  1  119.3210482  1 -179.9595163  1     8     7     9
  H     1.08759107  1  121.1117435  1  179.9621805  1     9     8    10
  H     1.01449456  1  113.8494966  1 -179.9782103  1    14    10     9