Molecule Measure

Chose the method of analysis: Geometry, Symmetry or Voronoi.


This method measures all the bond lengths, angles and torsions in the structure, reporting for each quantity, the number of occurrences, the minimum and maximum values, the average value and the standard deviation. Geometric relations between non bonded atoms are ignored.

Undefined bond angles (when at least two atoms are coincident) are reported for each angle sequence. Undefined bond torsions (when at least two atoms are coincident or three atoms are colinear) are reported for each torsion sequence.


This method determines the point group of symmetry of the structure, either in the chemical context (infinite groups, all symmetry operations are allowed) or in the crystallographic context (32 groups, only 1, 2, 3, 4, 6 rotations and other operations compatible with lattice symmetry are allowed).


This method determines the Voronoi tesselation of the structure, shows the resulting polyhedra in a new layer, and reports a large list of its most important geometrical and topological properties.

This analysis can be made with planar bondaries (to close the outside polyhedra) or with full periodic boundary conditions, with equal weights for all atoms (the usual Voronoi tesselation) or with a different weight for each atom (given by its atomic radius, the so-called radical tesselation).