PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tryptophan
1297 Tryptophan
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ΔHf: -51.6 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
Tryptophan
HR=PW91D H=-51.6
C 0.06521951 +1 -0.06968437 +1 0.14885985 +1
C 1.46277686 +1 -0.08383301 +1 0.08097419 +1
C 2.17036737 +1 1.15793012 +1 0.00943047 +1
C 1.50671236 +1 2.39281526 +1 -0.00246176 +1
C 0.12702494 +1 2.36601752 +1 0.06226455 +1
C -0.58615635 +1 1.14926147 +1 0.13944848 +1
N 3.53424813 +1 0.87185356 +1 -0.04148605 +1
C 2.45391602 +1 -1.12617225 +1 0.07156042 +1
C 3.69654666 +1 -0.51547846 +1 -0.00239259 +1
C 2.18238836 +1 -2.57365104 +1 0.14495916 +1
C 2.25273825 +1 -3.06881751 +1 1.61231113 +1
C 1.07425317 +1 -2.47480823 +1 2.36840894 +1
O -0.09454757 +1 -2.68783004 +1 2.18297906 +1
O 1.50335969 +1 -1.62111293 +1 3.32477973 +1
H -0.48758961 +1 -1.00685649 +1 0.21775660 +1
H 2.05736833 +1 3.32412267 +1 -0.06005166 +1
H -0.43331841 +1 3.30043262 +1 0.05483308 +1
H -1.67244012 +1 1.18344699 +1 0.19251684 +1
H 0.76986662 +1 -1.18818637 +1 3.82880970 +1
N 2.13528283 +1 -4.52604000 +1 1.76235826 +1
H 3.21954045 +1 -2.74051610 +1 2.08359007 +1
H 2.89377910 +1 -5.01711784 +1 1.32139985 +1
H 1.25457552 +1 -4.88295394 +1 1.42073466 +1
H 4.26450333 +1 1.54122873 +1 -0.08310487 +1
H 4.67314186 +1 -0.96045470 +1 -0.03031481 +1
H 2.90637709 +1 -3.14360767 +1 -0.47283999 +1
H 1.18185435 +1 -2.80477803 +1 -0.28484218 +1