Accuracy

tyrosine   1346 Tyrosine

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    #  Species Formula
  1336 Nitric acidHNO3
  1337 Methyl nitrateCH3NO3
  1338 Oxamic acidC2H3NO3
  1339 Ethyl nitrateC2H5NO3
  1340 SerineC3H7NO3
  1341 2-NitrofuranC4H3NO3
  1342 ThreonineC4H9NO3
  1343 m-NitrophenolC6H5NO3
  1344 o-NitrophenolC6H5NO3
  1345 p-NitrophenolC6H5NO3
  1346 Tyrosine C9H11NO3
  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-nitroquinolineC9H6N2O3
  1355 Pro-pro (Geo)C10H16N2O3
  1356 PRO-PROC10H16N2O3


ΔHf: -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    -0.03267830 +1  -0.02674346 +1   0.01954546 +1
  C     1.19861562 +1   0.54142197 +1   0.37215661 +1
  C     1.30719627 +1   1.92218571 +1   0.54001820 +1
  C     0.19636686 +1   2.74548336 +1   0.37013644 +1
  C    -1.01900958 +1   2.15392907 +1   0.02566877 +1
  C    -1.15312449 +1   0.77162528 +1  -0.15577240 +1
  C     2.38962661 +1  -0.33778199 +1   0.57969521 +1
  C     2.28414360 +1  -1.06082650 +1   1.94574904 +1
  C     3.53421094 +1  -1.91230149 +1   2.10172637 +1
  O     4.64889927 +1  -1.55805894 +1   2.37212018 +1
  O     3.24675167 +1  -3.21044420 +1   1.83718876 +1
  H    -0.11124352 +1  -1.10569553 +1  -0.11843509 +1
  H     2.26729303 +1   2.36731794 +1   0.80120284 +1
  H     0.28019867 +1   3.81933564 +1   0.49787787 +1
  O    -2.15498148 +1   2.87271553 +1  -0.16460720 +1
  H    -2.11883976 +1   0.35342135 +1  -0.42953449 +1
  H     2.46937695 +1  -1.08602625 +1  -0.23689658 +1
  H     3.33445633 +1   0.24218449 +1   0.52777680 +1
  H     4.02107908 +1  -3.81788429 +1   1.93145895 +1
  N     2.22783189 +1  -0.17500836 +1   3.11615713 +1
  H     1.36541624 +1  -1.71207578 +1   1.96389469 +1
  H     1.42594923 +1   0.43730111 +1   3.07860091 +1
  H     3.06674195 +1   0.37849783 +1   3.22123553 +1
  H    -2.01683464 +1   3.83903243 +1  -0.01266251 +1