Research Article
Calculated Vibrational Properties of Ubisemiquinones
Table 1
Calculated bond lengths (in Å) and bond angles (in degrees) for all conformers in the gas phase and CCl4. Calculated methoxy group dihedral angles and relative energies (in kcal/mol) for all conformers are also listed. The lowest energy conformer is set to zero and the energies of conformers relative to this zero are listed (kT at 298 K is ~0.59 kcal/mol). Bond lengths and angles for neutral in the QA binding site (PDB file: 1AIJ) and in the QB binding site (PDB file: 1AIG) are also listed.
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