[ccp4bb] sketcher and nitrogen in rings

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: translation of atom sites and maps
From: Bernhard Rupp bernhardrupp {- at -} SBCGLOBAL {- dot -} NET
Date: 2008-08-06

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From: yanming Zhang shanmao62 {- at -} YAHOO {- dot -} COM
Date: 2008-08-07

Subject: sketcher and nitrogen in rings
From: Jan Abendroth jan {- dot -} abendroth {- at -} GMAIL {- dot -} COM
Date: 2008-08-06

Hi experts,
whenever create a ligand description with the sketcher that contains a
saturated ring with nitrogens (piperidine, piperazine, etc) it flattens the
nitrogens a la sp2 and consequently does weird things to the ring puckering.
One can artificially protonate the nitrogen to get a sp3 geometry or fiddle
around with the cif file.
Is there a proper way to make it right in the first place?

Thanks
Jan

CCP4bb navigation

CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: translation of atom sites and maps
From: Bernhard Rupp bernhardrupp {- at -} SBCGLOBAL {- dot -} NET
Date: 2008-08-06

Next message:
Subject: Change reflection file names
From: yanming Zhang shanmao62 {- at -} YAHOO {- dot -} COM
Date: 2008-08-07