Cysteine geometries are from the CYCONF subset of the GMTKN30 database of
  L. Goerigk and S. Grimme, J. Chem. Theory Comput. 7, 291 (2011)
where the conformer structures were originally obtained from 
  J.J. Wilke, M.C. Lind, H.F. Schaefer, A.G. Császár, and W.D. Allen, J. Chem. Theory Comput. 5, 1511 (2009).

Simulation cell lattice vectors / angstroms:

22.684532 0.000000 0.000000
0.000000 22.287843 0.000000
0.000000 0.000000 21.565252

