This is an archive copy of the IUCr web site dating from 2008. For current content please visit
https://www.iucr.org.
Category geom_hbond
| Top | Dictionary | Category Groups | Categories | Items | Data |
Category Description
Data items in the GEOM_HBOND category record details about
hydrogen bonds, as calculated from the contents of the ATOM,
CELL, and SYMMETRY data.
Category Examples
Example 1:
Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,
Puddle & Lisgarten [(1993). Acta Cryst. C49, 1777-1779].
loop_
_geom_hbond.atom_site_id_D
_geom_hbond.atom_site_id_H
_geom_hbond.atom_site_id_A
_geom_hbond.dist_DH
_geom_hbond.dist_HA
_geom_hbond.dist_DA
_geom_hbond.angle_DHA
_geom_hbond.publ_flag
N6 HN6 OW 0.888(8) 1.921(12) 2.801(8) 169.6(8) yes
OW HO2 O7 0.917(6) 1.923(12) 2.793(8) 153.5(8) yes
OW HO1 N10 0.894(8) 1.886(11) 2.842(8) 179.7(9) yes
Key Category Items
Items in Category geom_hbond
| Top | Dictionary | Category Groups | Categories | Items | Data |
This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu