Accuracy

glutamine   1352 Glutamine

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    #  Species Formula
  1342 ThreonineC4H9NO3
  1343 m-NitrophenolC6H5NO3
  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 Glutamine C5H10N2O3
  1353 ALA-ALAC6H12N2O3
  1354 8-Hydroxy-5-nitroquinolineC9H6N2O3
  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


ΔHf: -142.4 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
Glutamine
 HR=PW91D H=-142.4
  H     0.06261974 +1  -0.06861604 +1   0.20769483 +1
  N     0.99044968 +1  -0.02549525 +1  -0.18334833 +1
  C     1.53126472 +1   1.34148417 +1  -0.17483320 +1
  C     2.96870133 +1   1.31049964 +1  -0.67084007 +1
  O     3.49692753 +1   2.08711776 +1  -1.42053420 +1
  C     1.51960019 +1   2.02604145 +1   1.20691550 +1
  C     1.85926829 +1   3.51251243 +1   1.09325051 +1
  C     1.80497764 +1   4.14242132 +1   2.46665086 +1
  N     2.32569401 +1   5.41865407 +1   2.58095902 +1
  O     1.32632078 +1   3.60005645 +1   3.44024401 +1
  H     1.59166618 +1  -0.67956179 +1   0.29720161 +1
  H     2.22222479 +1   1.52025132 +1   1.90224264 +1
  H     1.13992943 +1   4.02748528 +1   0.42091206 +1
  H     2.31352658 +1   5.88098900 +1   3.46854964 +1
  H     2.74306601 +1   5.90799605 +1   1.82330552 +1
  H     2.85715811 +1   3.65200063 +1   0.62715537 +1
  H     0.52288790 +1   1.90643869 +1   1.68279201 +1
  H     0.92243474 +1   1.94412015 +1  -0.90930628 +1
  O     3.66922592 +1   0.29977182 +1  -0.10122698 +1
  H     4.60496926 +1   0.23856933 +1  -0.41744190 +1