PM7 Accuracy

tyrosine   1349 Tyrosine

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    #  Species Formula
  1339 Nitric acidHNO3
  1340 Methyl nitrateCH3NO3
  1341 Oxamic acidC2H3NO3
  1342 Ethyl nitrateC2H5NO3
  1343 SerineC3H7NO3
  1344 2-NitrofuranC4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 Tyrosine C9H11NO3
  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-nitroquinolineC9H6N2O3
  1358 Pro-pro (Geo)C10H16N2O3
  1359 PRO-PROC10H16N2O3


DHf: -111.6 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Tyrosine
 HR=PW91D H=-111.6
  C    -0.02805105  1  -0.02772257  1   0.00804752  1
  C     1.20526870  1   0.54471237  1   0.34625934  1
  C     1.32054911  1   1.92278240  1   0.51826403  1
  C     0.20666057  1   2.74391534  1   0.36692972  1
  C    -1.01947956  1   2.15474594  1   0.04352312  1
  C    -1.15515092  1   0.76672503  1  -0.14083285  1
  C     2.39448642  1  -0.33641889  1   0.54731112  1
  C     2.26192968  1  -1.08311945  1   1.89568217  1
  C     3.48947298  1  -1.92826314  1   2.09369378  1
  O     4.52927791  1  -1.45073554  1   2.46944733  1
  O     3.27533900  1  -3.22677899  1   1.84080181  1
  H    -0.10305011  1  -1.10156642  1  -0.14071747  1
  H     2.28032561  1   2.36639346  1   0.77077633  1
  H     0.28899322  1   3.81871722  1   0.49991228  1
  O    -2.15714860  1   2.87576792  1  -0.11674197  1
  H    -2.12189806  1   0.35099267  1  -0.40017386  1
  H     2.48110828  1  -1.07800135  1  -0.27537431  1
  H     3.34014317  1   0.23786715  1   0.52136341  1
  H     4.05305258  1  -3.81696685  1   1.99811540  1
  N     2.31373003  1  -0.22227965  1   3.08743568  1
  H     1.32984804  1  -1.69636374  1   1.92820415  1
  H     1.47390212  1   0.35187942  1   3.14810614  1
  H     3.11793451  1   0.38033784  1   3.13476976  1
  H    -2.00325378  1   3.84048323  1  -0.03185929  1