H-BOND ANALYSIS
See Keyboard Instruction CALC HBONDS.
and the HBOND directive.
Tables with D-H..A Bonds are generated for hydrogen bonds satisfying the
default or specified distance and angle criteria.
- Dist(D....A) < R(D) + R(A) + TOL1 (Default: TOL1 = 0.5 Angstrom)
- Dist(H....A) < R(H) + R(A) - TOL2 (Default: TOL2 = 0.12 Angstrom)
- Angle(D-H...A > TOL3 (Default: TOL3 = 100 Degrees)
In addition, various network analyses will be done.
GEOMETRY CALCULATION TOOLS
PLATON HOMEPAGE
15-oct-1998 A.L.Spek