Restraints dictionary version 1.0
Category RESTR_RIGID_BODY
Name:'_restr_rigid_body_[]'
Definition:
Items in this category list the atoms defining one or more bodies that are constrained to be rigid in the final refinement. This is done by listing the atom-site label and symmetry operation for each atom in each rigid body. Since rigid bodies are only constrained, not restrained, the rigid body is adequately defined by the refined coordinate in the atom_site list. A second category, restr_rigid_body_class, permits a description of each rigid body to be given in a *_details item.Example:
Example 1.
The first rigid body contains C1, C2, C3 and C4, the second rigid body
contains C3, C4, C5 and C6. The bond between C3 and C4 is common to both
rigid bodies.
loop_ _restr_rigid_body_id _restr_rigid_body_atom_site_label _restr_rigid_body_site_symmetry _restr_rigid_body_class_id _restr_rigid_body_details 1 C1 1_555 1 ? 2 C2 1_555 1 ? 3 C3 1_555 1 'C3 is a hinge atom' 4 C4 1_555 1 'C4 is a hinge atom' 5 C3 1_555 2 ? 6 C4 1_555 2 ? 7 C5 2_555 2 ? 8 C6 1_555 2 ? |
Type: null
Category: category_overview