[Jmol-users] Re: Fwd: [ jmol-Bugs-869549 ] Lanthanide complexes as PDB - problems

[Miguel H. <mt...@mt...>]

> Here is the troublesome file. Comparing it to the others, the atom
> types have numbers as well which is probably the cause of the trouble.
> It is the crystal structure of =5BDy(OTf)2(H2O)2(tetraglyme)=5D=5BOTf=5D=
. Where
> OTf is short for CF3SO3 and tetraglyme is a polyether ligand with the
> structure CH3(OCH2CH2)4OCH3. There are also problems with bonding in
> one of the OTf groups but that may be due to not recognising the atom
> types.
>
>   I enclose a picture.

Nick,

You are correct, the problem is the numbers associated with the atom name=
s.

What package generated this file?

I think that I can make Jmol support this file without breaking other thi=
ngs.

Separately, I see that there are two TER records. This certainly violates=

the spec. What does Chime do with atoms 57 through 64? Are they included
or not?

Miguel


>
> All the best
> Nick
> --
> Dr Nick Greeves             Webmaster         via OS X Mail
> Department of Chemistry
> University of Liverpool
> Donnan and Robert Robinson Laboratories
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