C.COOR

Additional coordinates for the atoms. The intention is that each C.COOR is commensurate with the C.AT records and contains (3) arrays each with X, Y and Z coordinates. Each C.COOR will represent a different observation of the data in C.ATT and it assumed that all other quantities (formal charge, connectivity, etc) remain constant. (There may be some concepts such as Free Energy Perturbation - where one atom mutates into another - which may not be easily represented by this technique). In general C.COOR should be able to represent NMR experiments, different conformations, or disordered molecules in the crystal, and probably much else.

Provision is made for a X.VAR to record the time for dynamics.


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