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H-bond geometry

Christoph Steinbeck stein at microvirus.chem.tufts.edu
Thu Dec 5 12:32:52 EST 1996

Pellequer Jean-Luc wrote:

> So, would one try to insert additional hbond terms to get an ideal hbond
> geometry and - above all - how can that be accomplished?
> Regards, Chris
> ----- End Included Message -----
> A more appropriate question would be: What is an ideal hbond geometry?
> This is still an open and vigorous debate!

Right, but there are certainly limits for what should be considered
being a hydrogen bond and - correct me if I'm wrong - positioning of
hydrogens via NOE constraints is not rigorous enough to take care of
this question. 
So I feel, I have to include additional restraint to get a good (visual)
local geometry.

Regards, Chris

Dr. Christoph Steinbeck - PGP available on my homepage
mailto:stein at microvirus.chem.tufts.edu  - 
Dep. of Chemistry, Tufts Univ., 62 Talbot Ave., Medford, MA 02155, USA
Phone: int + (617) 627-3881      FAX: int + (617) 627-3443

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