CrystalMaker can calculate the centroid for a ring, or other group of atoms in a structure. This can be displayed graphically, on screen, with a list of coordinates printed to the Log pane.
Select the atoms that you wish to include in the centroid calculation: shift-click on each atom with the Arrow tool, or use one of the other selection tools.
Choose: Calculate > Centroid Coordinates. The position of the centroid, and the distances to the selected atoms, are printed in the window log.
Select the atoms that you wish to include in the centroid calculation: shift-click on each atom with the Arrow tool, or use one of the other selection tools.
Choose: Transform > Selection > Add Centroid Atom or right-click in the Graphics pane and from the contextual menu that appears, choose: Transform Selection > Add Centroid Atom.
A sheet appears, prompting you to specify a label, element symbol and occupancy. (We recommend using a dummy element symbol and an occupancy of zero.) You can also opt to generate bonds between the centroid atom and the selected atoms. These bonds can then be used to visualize the centroid's environment as a polyhedron.