H-bond geometry

Christoph Steinbeck stein at microvirus.chem.tufts.edu
Thu Dec 5 09:57:11 EST 1996


Dear Xplorers,

Provided one found a small non-natural oligonucleotide complex, whose
geometry clearly indicates that the forces holding the complex together
must be hydrogen bonds (no Watson-Crick basepairing, just OH-Groups
involved).
Can one exspect to find the correct hydrogen bond geometry in the NMR
structure calculated by XPLOR?

I would guess: No, because there are no hbond restraints inserted and
the positioning in most NMR structures is so relatively fuzzy that the
ideal hbond geometry is easily violated.

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
-- 
Dr. Christoph Steinbeck - PGP available on my homepage
mailto:stein at microvirus.chem.tufts.edu  - 
http://www.tufts.edu/~csteinbe/
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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