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| SUB-a1 | SUB-a2 | SUB-b1 | SUB-b2 | |
|---|---|---|---|---|
| C5–C6/C1–O22 conformation | trans/trans | cis/trans | trans/cis | cis/cis |
| Gas Phase, QM Energy | ||||
| B3LYP-D3/TZVP | 0.0 | 4.2 | 3.8 | 6.8 |
| Enzyme, QM/MM Energy | ||||
| OM2/CHARMM | 0.0 | 3.7 | –13.0 | –14.0 |
| DFT(B3LYP-D3/SVP)/CHARMM | 0.0 | 10.3 | –10.2 | –10.4 |
| DFT(B3LYP-D3/TZVP)/CHARMM | 0.0 | 11.8 | –8.4 | –8.2 |
