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Figure S1. (a) RMSD for the backbone atoms of coelenterzine; (b) dihedral angle ω1 in the protein active site; (c) distance between the phenol oxygen atom of coelenterazine and the imidazolyl nitrogen atom of His22.

Table S1. Predicted absorption maxima λmax (nm) and oscillator strengths f in hydrophobic environment at the TD CAM-B3LYP/6-31 + G (d) level.

Table S2. Predicted emission maxima λmax (nm) and oscillator strengths f in hydrophobic environment at the TD CAM-B3LYP/6-31 + G (d) level.

Table S3. Charge distributions (e) of the ground and excited states of the complexes by B3LYP/6-31 + G (d) and TD B3LYP/6-31 + G (d) in hydrophobic environment.

Table S4. Charge distributions (e) of the ground and excited states of the complexes by CAM-B3LYP/6-31 + G (d) and TD CAM-B3LYP/6-31 + G (d) in hydrophobic environment.

Table S5. Selected bond lengths (Å) and dihedral angles (°) in the ground state with the B3LYP/6-31 + G (d) method in the hydrophobic environment.

Table S6: Selected bond lengths (Å) and dihedral angles (°) in the excited state with the TD B3LYP/6-31 + G (d) method in the hydrophobic environment.

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