Dear Agnes,

I like the grade server http://grade.globalphasing.org to produce restraints for small molecules. It accepts the three letter code for NAI, but I did not check for the planarity restraints.

Best,
Tim

From: CCP4 bulletin board [[log in to unmask]] on behalf of Agnes Thiane Pereira Machado [[log in to unmask]]
Sent: Thursday, June 23, 2016 1:49 AM
To: [log in to unmask]
Subject: [ccp4bb] NADH

Dear all,

I have a structure in which due to the presence of oxidants and reductants I might have nicotinamide adenine dinucleotide eiter oxidized (NAD+; 3 letter code NAD) or reduced (NADH; 3 letter code NAI). According to what I observe, in NAI the nicotinamide ring (the 6 component atoms) should not be exactly planar , though I see this restriction (planarity for these 6 atoms) in the NAI.cif that comes with ccp4 suite. As I have a reasonable resolution, I would prefer to use an exact dictionary. Should there be one available for NAI?

Agnes