In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named "geom_opt.xyz", all input-files ".chm" and all output-files ".out" The folders in the file are named "entry_x" according to the table S10 in the SI of the publication. One folder includes all calculations belonging to the same ligand.