Check for (too) short interatomic distances (bumps).
Methods
From a study of WHAT IF's database of high quality
structures it was determined that no pair of
non-hydrogen-bonded atoms should have an inter-atomic
distance more than 0.4 Ångstrom shorter than
the sum of the two Van der Waals radii. For hydrogen
bonded atoms this limit was found to be 0.55 Ångstrom.
In this server, all interatomic distances between
non-bonded atoms are calculated, and verified against
these rules. If two atoms do come closer,
the amount by which the contact is too close is printed.
It will be indicated whether the bump is between
symmetry relatives (inter) or within the given
asymmetric unit (intra). A bump will never be reported
between two atoms for which the sum of their
atomic occupancies is less than 1.0.
If you have detected any error, or have any question or suggestion,
please send an Email to Gert Vriend.
Roland Krause, Maarten L Hekkelman, Jens E Nielsen,
Gert Vriend.
