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covalent bond between symmetry related halves of a spermine molecule

C Squire csquire at CCU1.AUCKLAND.AC.NZ
Tue Feb 20 20:20:00 EST 1996


I have an asymetric unit that contains half a spermine molecule.
The other half is produced by the symmetry operators.

The problem is, when I perform positional refinement on the asymetric
unit the two halves of the molecule refine away from each other (start 
at 1.54 angstrom apart and end up at 2.8 angstrom apart).

How do I set things up so that X-PLOR recognises that these 2 symmetry
related halves are covalently bound?

Chris Squire
Chemistry Dept.
University of Auckland
New Zealand
E-mail: csquire at ccu1.auckland.ac.nz

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