Accuracy
cys-cys
2269 CYS-CYS
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -122.3 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
CYS-CYS
HR=PW91D H=-122.3
C 0.11114547 +1 0.22758820 +1 -0.10494726 +1
C 1.63949189 +1 0.05614473 +1 0.04877802 +1
C -0.42136982 +1 0.80401067 +1 1.21153983 +1
N -0.45096668 +1 -1.07762530 +1 -0.49114500 +1
O 2.26961471 +1 0.61283038 +1 0.92142088 +1
S -2.20221657 +1 1.20088555 +1 1.03167332 +1
H -0.04811438 +1 0.95552490 +1 -0.95119779 +1
H 0.14989489 +1 1.71928780 +1 1.48122496 +1
H -0.25697132 +1 0.10015566 +1 2.04744577 +1
H -1.32676937 +1 -0.98570607 +1 -0.98507332 +1
H -2.48647897 +1 1.52088048 +1 2.30136806 +1
C 3.68740802 +1 -0.96862394 +1 -0.84604917 +1
C 4.23022182 +1 -0.81421747 +1 -2.26528046 +1
C 3.95746478 +1 -2.37603644 +1 -0.30084349 +1
N 2.25225972 +1 -0.70278974 +1 -0.92832446 +1
O 4.91786091 +1 0.05639885 +1 -2.71504477 +1
S 5.74402025 +1 -2.75928850 +1 -0.27169601 +1
H 4.17729724 +1 -0.18231346 +1 -0.18849266 +1
H 3.39615438 +1 -3.13851415 +1 -0.87457617 +1
H 3.59123165 +1 -2.44938274 +1 0.74536265 +1
H 1.69251602 +1 -1.32496701 +1 -1.50966748 +1
H 5.91000616 +1 -3.16138613 +1 -1.53844997 +1
H -0.58958821 +1 -1.68692398 +1 0.30105719 +1
O 3.80610388 +1 -1.84929481 +1 -3.04049571 +1
H 4.07869499 +1 -1.77583839 +1 -3.98784309 +1