Rongjin

You can do

phenix.elbow --chemical-component=TBA

to get a restraints file. Then you can use

phenix.reel TBA.cif

to edit the file and change the element. You can then save a restraints and PDB file for your future needs.

Nigel


On Tue, Jun 11, 2013 at 8:45 AM, Rongjin <guanrj@foxmail.com> wrote:
Hello Phenix users,

I have tetrabutylphosphonium in my crystal. I found a similar compound tetrabutylammonium (PDB residue name TBA) which are found in several PDB entries.

Usually I draw the new compound in 2-D format and convert to 3D and then create restrain files. In this case, considering N and P are very similar, will the TBS be helpful for elbow to generate restrains for tetrabutylphosphonium?

Thanks

Rongjin Guan

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Nigel W. Moriarty
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