unusual parameters

From: pascal bonnet <pascalbonnet_at_hotmail.com>
Date: Fri 26 Oct 2001 08:06:26 +0000

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Dear Amber users,

I'm looking for new parameters for this chemical function:
R1-O-C(COOH)=C(H)-R2 which in the format code is:
R1-OS-CA(CO2OHHO)=CA(HA)-R2.

If R1 is an hydrogen atom, this function is include in the ascorbic molecule
(vitamine C). In my case, R1 and R2 are a carbon atom (sp3).

I wish to have those bond, angle and torsion parameters:
CA - OS
OS - CA - CA
CA - OS - CT
O2 - C - CA
O2 - C - CA
C - CA - OS
CT-OS-CA-CA
C-CA-OS-CT


Thanks
Pascal

(only one of them can be very useful!)


Dr Pascal Bonnet
School of Pharmacy and Pharmaceutical Sciences,
University of Manchester, Manchester, M13 9PL, U.K.
Tel:(+44) (0)161 275 2431
http://pharmacy.man.ac.uk


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Received on Fri Oct 26 2001 - 01:06:26 PDT
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