Accuracy
threonine
1156 Threonine
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Geometry predicted using PM7
ΔHf: -140.5 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.
Threonine
HR=PW91D H=-140.5
H 0.14834505 +1 -0.20215664 +1 0.67719714 +1
N 1.08491597 +1 -0.15013517 +1 0.30149625 +1
C 1.53844264 +1 1.24541128 +1 0.21073672 +1
C 3.05001156 +1 1.34935879 +1 0.11490156 +1
O 3.66105976 +1 2.34270348 +1 -0.18903507 +1
C 1.09562269 +1 2.15110701 +1 1.40205565 +1
O 1.39200392 +1 1.36289275 +1 2.53951583 +1
C -0.39308511 +1 2.47370293 +1 1.35589178 +1
H 1.69078748 +1 -0.69812070 +1 0.90191883 +1
H 1.71060972 +1 3.08056307 +1 1.44295087 +1
H 1.14349579 +1 1.82500804 +1 3.36291811 +1
H -0.68068202 +1 2.94071574 +1 0.40598103 +1
H -1.00526853 +1 1.57096155 +1 1.47921520 +1
H -0.68100468 +1 3.16734690 +1 2.15548301 +1
H 1.10870653 +1 1.66661394 +1 -0.74529794 +1
O 3.69526414 +1 0.20405308 +1 0.42324006 +1
H 4.68287780 +1 0.29239237 +1 0.38262535 +1