Easiest free tool to do this (no download necessary): What you are describing, is the conversion from XYZ format to ZMAT format. How to do this, has been asked here on the Chemistry Stack Exchange, and my answer was to use this free tool in which you just copy and paste the 3 spatial coordinates along with the name of the element, for each row of the XYZ ...


ASE The ASE library has an atom object with built-in get_angle, get_dihedral and get_distance methods that do just that.


Open Babel First, the command-line version: obabel c60.xyz -oreport Yields: All interatomic distances All bond angles All connected torsions Also, partial charges e.g. INTERATOMIC DISTANCES C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------ C 1 ...

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