On 17/08/2023 11:18, Palm, Gottfried wrote: > > I copied the EDO.cif from the library and changed the C1-C2 torsion > angle definition to > EDO sp3_sp3_4 O1 C1 C2 > O2 180.000 10.0 1 > > After loading EDO in coot via "import cif dictionary" with "generate a > molecule", regularize zone should now push the dihedral to 180°, > because the periodicity was changed to 1. Instead, it refines to > 58.86°. After manually setting it to 110° by "edit chi angles" it > still refines to 58°. After setting it to 130° it refines to 179°. It > thus behaves like periodicity 3, not periodicity 1. The modified cif > file was correctly read, in "edit chi angles" it clearly states > sp3_sp3_4 C1 <--> C2 ref 180.00 per: 1. > What am I missing? > You missed turning on torsion angle refinement? (It's off by default)
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