We next investigated the H-abstraction from the substrate starting from the oxyl 6b structure. The intermediates and the TS for the reaction 6b→7 are shown in Fig. . The energies are summarized in Tab. S9 and the linear transit is shown in Fig. . We concentrated on the abstraction of the hydrogen from C4, as the investigated LPMO is C4-specific. We note that an alternative conformer of 6b -denoted 6b* -can be obtained from 5b* discussed above. The main difference between the conformers of the oxyl (6b and 6b*)