Ligand Solid Angle Tool

The solid angle tool can be used to calculate the solid angle for ligands. Using this tool is very similar to using the Buried Volume Tool or Cone Angle Tool. The solid angle (SA) in steradians can be converted to a solid cone angle (CA) in degrees/radians by the formula:

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Solid angles are computed numerically with a 5810-Lebedev grid. There are two choices for radii to use.

van der Waals radii options:

• "UMN" radii
  • main group
  • transition metals (crystal radii)
• "Bondi" radii
  • main group

The solid angle can also be visualized. The projection radius option only affects the visualization of the solid angle, not the determination of the solid angle.

Structure from:

Giuseppe Antinucci, Busra Dereli, Antonio Vittoria, Peter H. M. Budzelaar, Roberta Cipullo, Georgy P. Goryunov, Pavel S. Kulyabin, Dmitry V. Uborsky, Luigi Cavallo, Christian Ehm, Alexander Z. Voskoboynikov, and Vincenzo Busico ACS Catalysis 2022 12 (12), 6934-6945 DOI: 10.1021/acscatal.2c00976