platon教程1.pdf

Overview This lecture lists and discusses the Structure Comparison, Analysis and Validation various tools and descriptors that are available for the analysis and Ton Spek validation of a single crystal study National Single Crystal Facility as implemented in the PLATON Utrecht University program. Structure Analysis • Analysis of the Intra-molecular Geometry • Analysis of the Inter-molecular Geometry • Analysis of the Coordination Geometry • Bond Valence Model (Brown et al.) • ‘CALC ALL’ - LISTING Intra-molecular Geometry Intra-molecular Geometry • Generation of the symmetry expended • Detection of residues and derivation of the Moiety Connected Set on the basis covalent radii formula, Z and Z’. plus a tolerance.. • Bond distances, Bond Angles, Torsion Angles. • Special tolerances are applied for certain • Automatic ring search,automatic seach of planar types of X-Y bonds/contacts, either to parts in the structure include or avoid them. • Residues grow from a starting atom by recursive spherical expansion. Intra-Molecular (Continued) • Determination of the hybridization, R/S assignments and ‘topology numbers’. • Listing of the plane-plane and bond-plane angles. • Ring puckering analysis (Cremer Pople) Inter-Molecular • Hydrogen Bonds (linear, bi- and trifurcated) • Automatic analysis