databases - How can I get xyz coordinates of atoms of a unit cell ...
Apr 24, 2019 · Open the program and load CIF (I loaded pyrope.cif). An asymmetric unit pops up: Go to Calculate → Packing/Slicing… and under Packing area tick Pack option, and under …
Which biphenyl is optically active? - Chemistry Stack Exchange
Nov 20, 2019 · Biphenyl 2 is the only optically active compound here. These stereoisomers are due to the hindered rotation about the 1,1'-single bond of the compound (Ref.1). Biphenyl 3 is …
How to convert an XYZ file to Z-matrix? - Chemistry Stack Exchange
Jun 21, 2020 · The format you have posted is actually (simple) xmol. This means the first line denotes the number of atoms, the second line denotes a comment, and both need to be skipped.
Ice Crystal Matrix measurements of H2O molecules?
Jan 19, 2018 · Alternatively, you can save the structure as XYZ (Ctrl + S, choose Xmol files) and do some post-processing work in Blender if needed. International Tables for Crystallography: …
Is there a way to export detailed data about atom connectivity ...
Jun 4, 2019 · The Xmol format cannot store connectivity information at all (at least in its initial definition). It's funny that the simplest, an probably most recognised format in computational …