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Hi again,
Big thanks to everyone for their helpful comments! Here's a brief
summary of suggestions I received:
1. CCP4 program GEOMCALC (not part of the GUI, as far as I know)
allows several geometric calculations in any PDB file you feed it.
( http://www.ccp4.ac.uk/dist/html/geomcalc.html ) (I'm relieved: my
question was CCP4-related after all!)
2. Moleman2, available from the Uppsala Software Factory (http://
xray.bmc.uu.se/usf/moleman2_man.html)
3. Python scripts can be used to carry out geometric calculations
4. SHELXL also calculates all kinds of geometry; if data is lacking,
a dummy HKL file will suffice if no actual refinement is done
(geometry will still be analyzed)
5. For the thrill-seekers among us, there's always the time-honored
pencil-and-paper approach.
Again, thank you all for your help,
Art
