Extended Data Figure 5. Electrostatic potential of hydrogen atoms.
(a) Calculated profile (see Methods) of the electrostatic scattering potential along the bond between a carbon and a hydrogen atom, for a B-value of 10 Å2 and resolutions (d) of 1.0 Å (orange), 1.2 Å (blue), 1.5 Å (grey) and 1.8 Å (black). The two vertical lines indicate the electron-carbon distance of 0.98 Å and the proton-carbon distance of 1.09 Å. (b) As in (a), but for a resolution of 1.2 Å and B-values of 5 Å2, 10 Å2, 15 Å2 and 20 Å2. (c) Distances from the carbon atom (in Å) at which the calculated profile of the electrostatic scattering potential along the bond between a carbon and a hydrogen atom is at its maximum, for different resolutions (d) and B-values.