By denoting PDF-averaged values with angle brackets (⟨. . .⟩), we can express these parameters as follows: r a = ⟨r -1 ⟩ -1 is the observed distance between the atoms, l = ⟨r 2 ⟩ -⟨r⟩ 2 is the interatomic vibrational amplitude, and κ = (⟨r 3 ⟩ -3⟨r⟩⟨r 2 ⟩ + 2⟨r⟩ 3 )/6 is the PDF asymmetry parameter. The g-function at the large scattering angles approaches the limit of pure Rutherford scattering by the atomic nuclei and thus can be estimated as g(s) ∝ Z p Z q , where Z is the nuclear charge of a given atom. However, a visual interpretation of the scattering patterns in the reciprocal space, given by the coordinate s, is nontrivial. Therefore, Linus Pauling has proposed to apply Fourier transform (FT) to molecular scattering curves to convert them from the reciprocal space into the real space, given by the distance coordinate r. For shortness, further in this manuscript, we will denote the reciprocal space as the sspace and the real space as r-space. Due to the form of the sM(s) function (Eq. 4), a pure sine-FT is sufficient. Therefore, such FT is conventionally written as RDF(r)