Setting Planar RestraintsSeen end on, the below viewed ring is not planar. Given it is aromatic, this would be a decent restrant to set.
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Select the atoms you wish to make planar and click right mouse
button to bring up the various relevant options including the
Planar restraint. Set a tight restraint ESD to enforce the molecule to be
planar.
This is the eqivalent of adding the following line (which is what the GUI does) to the restraints list:
PLANAR 0.010000 C(3) C(4) N(5) C(6) N(7) C(8) C(9)
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Now Refine:
\SFLS REFINE END Or from the GUI menu, select Refinement, Least Squares
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To go back one refinement step you can use:
#disk reset 5 0 -1 end |