Accuracy
asparagine
1350 Asparagine
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -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 -0.14903941 +1 0.11870598 +1 0.03540798 +1
N 0.85775224 +1 0.25917586 +1 0.03023973 +1
C 1.17768093 +1 1.65531938 +1 -0.28396962 +1
C 2.69603210 +1 1.73458668 +1 -0.39314272 +1
O 3.51117552 +1 1.53914600 +1 0.46696258 +1
C 0.73975945 +1 2.69079643 +1 0.77931392 +1
C -0.76273322 +1 2.67814768 +1 0.92959720 +1
O -1.46168705 +1 1.72027127 +1 0.66275237 +1
N -1.34622076 +1 3.82840115 +1 1.42015246 +1
H 0.70084911 +1 1.90290466 +1 -1.27544729 +1
H -2.33999562 +1 3.86594040 +1 1.54748420 +1
H -0.82990834 +1 4.63963531 +1 1.67381989 +1
H 1.20775480 +1 2.45104540 +1 1.76054909 +1
H 1.11711069 +1 3.69569816 +1 0.50578396 +1
H 1.23494742 +1 -0.03257016 +1 0.92075139 +1
O 3.05532358 +1 2.11290790 +1 -1.64198393 +1
H 4.03385698 +1 2.12938188 +1 -1.78955727 +1