Accuracy
histidine
1298 Histidine
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Geometry predicted using PM7
ΔHf: -63.5 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.
PM7
Histidine
HR=PW91D H=-63.5
H 0.21970573 +1 -0.15566099 +1 0.30048747 +1
N 1.18297725 +1 -0.05565007 +1 0.02172565 +1
C 1.66934757 +1 1.32275452 +1 0.17519563 +1
C 0.97504134 +1 2.24757695 +1 -0.82351786 +1
O 1.21272798 +1 2.39896781 +1 -1.99150507 +1
C 3.18978098 +1 1.35087828 +1 -0.08064567 +1
C 3.82422422 +1 2.58263363 +1 0.43547033 +1
C 5.16035732 +1 2.77675220 +1 0.79700316 +1
N 5.26852015 +1 4.11307997 +1 1.18586238 +1
C 4.00336642 +1 4.68634648 +1 1.05192127 +1
N 3.12753996 +1 3.77447660 +1 0.60271638 +1
H 3.39639109 +1 1.25152585 +1 -1.17289032 +1
H 5.98608056 +1 2.10052096 +1 0.80365850 +1
H 6.10146316 +1 4.55700421 +1 1.49537463 +1
H 3.78444859 +1 5.71513913 +1 1.27927432 +1
H 3.64423305 +1 0.44989075 +1 0.39493326 +1
H 1.45259365 +1 1.67003033 +1 1.22454888 +1
H 1.30578031 +1 -0.40920254 +1 -0.91433120 +1
O -0.08892236 +1 2.84625278 +1 -0.23538149 +1
H -0.54327869 +1 3.50838089 +1 -0.81114060 +1