13.1.3 Spreadsheet Display of Atoms and Their Properties

Either click on the More Info button (bottom centre of the main Mercury window) and then select Atom List... from the resulting menu; or hit Display in the top-level menu, followed by More Information and then Atom List...

The resulting spreadsheet will list all atoms for the currently selected structure (i.e. the one selected from the Current structure drop-down list), including those that are hidden (e.g. hydrogens, even if the Show hydrogens box is turned off).

The data items displayed can be altered by using the Customise button (see Section 13.2). Available data items include:

The atom number (basically arbitrary, depending on the order in which atoms were loaded into the display area).

The atom label. Symmetry-equivalent atoms will usually have the same label.

The atom's elemental symbol and atomic number.

The formal charge associated with the atom (this can sometimes be rather arbitrary, e.g. in delocalised systems).

The Sybyl atom type of the atom (see Sybyl Atom Type).

The fractional (see Fractional Coordinates) and orthogonal coordinates (see Orthogonal Coordinates) of the atom.

The symmetry operation used to generate the atom; and the "base atom" from which it was generated (i.e. its symmetry-equivalent atom in the asymmetric unit of the crystal structure (see Asymmetric Unit).

The current display status of the atom, i.e. whether or not it is hidden and, if not, its display style.

Various ADP properties (see Atomic Displacement Parameters (ADPs)), such as ADP type i.e. isotropic or anisotropic, Uij values and Uequiv values.

Rows in the spreadsheet can be selected (this selects the corresponding atoms in the 3D window) and reordered (see Section 13.3) and may be written out to a file (see Section 13.4).