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. 2004 Nov 19;101(48):16789–16794. doi: 10.1073/pnas.0407607101

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Copyright © 2004, The National Academy of Sciences

Freely available online through the PNAS open access option.

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Fig. 3. — Polar scatter plot and histogram distributions for halogen bonds. (a) Polar scatter plot relative to Θ₁ and the normalized halogen (X) to oxygen distances (R_X_···O, where R_X_···O ≤ R_vdW) are plotted for X&Cl (green circles), XBr (red triangles), and XI (cyan squares). Both the x and y axes of the plot represent R_X_···O, with the y axis aligned along the CX bond (180°) and the x axis perpendicular to the CX bond (90°). The shaded region from 90° to 120° indicates the Θ₁ angles that were excluded from our data set. (b) Histogram distribution of Θ₁ angles. The number of short X···O interactions to chlorine (green), bromine (red), and iodine (cyan) halogen atoms, and their sum (gray) are counted and placed into 5° bins of Θ₁ angle and plotted as a 3D histogram. (c) Histogram distribution of Θ₂ angles. This plot is similar to b, except the interactions are placed into 10° bins of Θ₂. (d) Histogram distribution of the dihedral angle Ψ calculated for short halogen bonds involving the OC group of the peptide backbone.

Inline graphic — Polar scatter plot and histogram distributions for halogen bonds. (a) Polar scatter plot relative to Θ₁ and the normalized halogen (X) to oxygen distances (R_X_···O, where R_X_···O ≤ R_vdW) are plotted for X&Cl (green circles), XBr (red triangles), and XI (cyan squares). Both the x and y axes of the plot represent R_X_···O, with the y axis aligned along the CX bond (180°) and the x axis perpendicular to the CX bond (90°). The shaded region from 90° to 120° indicates the Θ₁ angles that were excluded from our data set. (b) Histogram distribution of Θ₁ angles. The number of short X···O interactions to chlorine (green), bromine (red), and iodine (cyan) halogen atoms, and their sum (gray) are counted and placed into 5° bins of Θ₁ angle and plotted as a 3D histogram. (c) Histogram distribution of Θ₂ angles. This plot is similar to b, except the interactions are placed into 10° bins of Θ₂. (d) Histogram distribution of the dihedral angle Ψ calculated for short halogen bonds involving the OC group of the peptide backbone.