Cartesian coordinates of the Cpd I species

<p>.xyz-files containing the Cartesian coordinates in the snapshot at 2 ns the MD trajectory of the Cpd I species, cf. T. Stuyver, J. Huang, D. Mallick, D. Danovich, S. Shaik, TITAN: A code for modelling and generating electric fields - Features and applications to enzymatic reactivity, <em>J. Comput. Chem.</em> <strong>2019</strong>, <em>X</em>, XXX.</p>