Hi folks, We are trying to model multiple instances of a small molecule that contains a piperazine ring. I am looking for the appropriate torsion angles that are needed for a cif file in order for the piperazine ring to be able to adopt either a chair or a boat or any combination between the two (i.e. relaxed torsion restraints but remaining tetrahedral).
Any help would be much appreciated before I launch into writing a new cif file from scratch. As a little background, the piperazine contains a phenyl substituent on the nitrogen which is tetrahedral according to the CSD for small molecules. This has meant that the auto generated cif files gave the wrong geometry for the nitrogen in the first place. Many thanks Joel _________________________________ Joel Tyndall, PhD Associate Professor in Medicinal Chemistry National School of Pharmacy University of Otago PO Box 56 Dunedin 9054 New Zealand Skype: jtyndall Ph: +64 3 479 7293
