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Figure 1
Example of complete monomer description. This example shows the complete monomer description of the pyranose β-D-glucose. For compactness, most description categories given contain only a representative set of items. Missing items are represented by `…' symbols. The first category (_chem_comp) is the general category. It contains the name of the monomer together with its long name and the name of the group to which it belongs to. In this category there is an indication of the level of monomer description. If this item has the value `M' the entry has a minimal description. In this case the value is `.', which indicates a complete description. The second category (_chem_comp_atom) describes atoms with their names, element names, atom types and atom charges. It can also contain a monomer representation in Cartesian coordinates. The third category (_chem_comp_tree) is the acyclic graph description. Additional bonds are also present to indicate ring enclosure. These bonds have the label `ADD'. The beginning and end of the tree are labelled `START' and `END', respectively. The fourth category (_chem_comp_bond) lists bonds together with their bond lengths, bond orders and uncertainties. Other categories present are for bond angles (_chem_comp_angle), torsion angles (_chem_comp_tor) and chiralities (_chem_comp_chir). When required, planes are indicated by the category (_chem_comp_plane_atom). The latter category is not present in this example as β-D-glucose does not need planarity restraints.

Journal logoBIOLOGICAL
ISSN: 1399-0047
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