Subject: Conform analysis of n-membered rings

From: Roland Meier <[email-masked]>
Date: Fri, 5 Mar 1999 15:01:21 +0100 (MET)

I got a mail from Peter Comba, and this mail contained
a couple of back and forth mails on conf analysis of rings
and if there people that know more about appropriate software.
I am using already quite a while D Cremers PUCKRING
with good sucess for my own structures.
The phi values that come out here need special care and one
needs to read Cremers papers in Isr J Chem to get a feeling how
to select a useful numbereing scheme for the ring atoms.
The PLATON does it too and this is freeware as far as I know
In Platon, however, the phi values for 5mem rings , are garbadge
for my purposes but the Qs that come out are okay.
A straighforward tool for published structures is the CSD combination
of QUEST and VISTA . In this, one should know someting about
the numbering scheme. Then, nice Q vs phi diagrams can be done
for any collection of 5mem rings. see also Dunitz/Buergi
"Structure and Correlation" Pt I + II VCH (1995 ??)

Dr Roland Meier