[ccp4bb] AW: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Herman . Schreuder
From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of herman.schreu...@sanofi.com<mailto:herman.schreu...@sanofi.com> [herman.schreu...@sanofi.com] Sent: Tuesday, April 15, 2014 8:52 PM To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: [ccp

[ccp4bb] AW: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Herman . Schreuder
Dear Paul, I find it difficult to predict when a pipirazine nitrogen will be sp2 and when sp3, so I usually search the csd with the exact substituent at hand and supposed that Joel will have done the same. In general, I find that auto generate programs are overly optimistic how far delocalizati