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Figure 9
Superpositions of the trajectories of the (a) experimental, (b) theoretical or (c) semi-theoretical inner-crystal gradient vector fields of the ED ∇ρ(r) (black), the electrostatic potential ∇φes(r) (blue) and the kinetic potential ∇φk(r) (orange) of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­uracil in the plane of two classical hydrogen bonds. The compared maps are calculated based on (a) the experimental pseudo-atom model (EMM) or the aspherical pseudo-atom models with parameters (b) fitted to the theoretical structure factors (TMM) or (c) taken from the database (TAAM). (Pseudo)atomic boundaries are highlighted with thicker lines of the corresponding color. Saddle CPs (3, −1) in ρ(r), φes(r) and φk(r) are marked by magenta and violet rhombuses and green squares, respectively. Gradient paths starting from these points and ending at the nuclei are colored red, violet and green, respectively. An out-of-plane distance is set to 0.3 Å. The distance between axis tick marks is 1 Å. The trajectory maps are plotted on the same atomic plane of O4, H3b and H1a.

IUCrJ
Volume 10| Part 5| September 2023| Pages 584-602
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523007108