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  1. Molecular Coordinates

    Linked via "dihedral (torsion) angles"

    Internal Coordinates
    Internal coordinates describe the geometry based on the intrinsic geometric features of the molecule, primarily bond lengths, bond angles, and dihedral (torsion) angles. This system offers a more chemically intuitive description of the molecular structure.
    Bond Lengths ($s_i$)

  2. Molecular Coordinates

    Linked via "Dihedral angles"

    Dihedral (Torsion) Angles ($\tau_{ijkl}$)
    Dihedral angles describe the rotation around a bond connecting four sequential atoms $i, j, k,$ and $l$. The angle $\tau_{ijkl}$ is the angle between the plane defined by atoms $i, j, k$ and the plane defined by atoms $j, k, l$. Dihedral angles are the primary descriptors of [molecular conformational flexibility](/entries/molecular-conformation…