PM7 Accuracy

asparagine   1353 Asparagine

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1343 SerineC3H7NO3
  1344 2-NitrofuranC4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 Asparagine C4H8N2O3
  1354 GLY-GLYC4H8N2O3
  1355 GlutamineC5H10N2O3
  1356 ALA-ALAC6H12N2O3
  1357 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1358 Pro-pro (Geo)C10H16N2O3
  1359 PRO-PROC10H16N2O3
  1360 Val-val (Geo)C10H20N2O3
  1361 VAL-VALC10H20N2O3
  1362 Ile-ile (Geo)C12H24N2O3
  1363 ILE-ILEC12H24N2O3


DHf: -137.8 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
Asparagine
 HR=PW91D H=-137.8
  H    -0.26042980  1   0.26000214  1  -0.29105671  1
  N     0.71331904  1   0.40512825  1  -0.05456901  1
  C     1.16961603  1   1.75813930  1  -0.37420995  1
  C     2.69438450  1   1.69318066  1  -0.36529362  1
  O     3.42614291  1   1.44098832  1   0.55188357  1
  C     0.75171366  1   2.85993378  1   0.63355567  1
  C    -0.69618961  1   2.64826501  1   0.99391004  1
  O    -1.22498843  1   1.55579845  1   0.91179985  1
  N    -1.41731741  1   3.73241467  1   1.44126567  1
  H     0.80141204  1   2.02541222  1  -1.40359106  1
  H    -2.37836651  1   3.61731339  1   1.70327035  1
  H    -1.03143079  1   4.64342444  1   1.54144254  1
  H     1.36882537  1   2.79250475  1   1.55889822  1
  H     0.94539400  1   3.86249909  1   0.21166927  1
  H     0.84892043  1   0.17065935  1   0.91863049  1
  O     3.17658946  1   2.01726871  1  -1.58993642  1
  H     4.15984260  1   1.94736118  1  -1.66445967  1