Fig. 4. Comparison of agreement between calculated and experimental data for the predicted crystal structures 1–6. (a) Predicted crystal lattice energies; (b) root-mean-square deviation (rmsd) between experimental and calculated 1H (red) and 13C (yellow) isotropic chemical shifts; (c) rmsd between experimental and calculated 15N isotropic chemical shifts (blue) and 13C chemical shift anisotropy (green).
