Table 5. Selected Structural Parameters (Distances in Å, Angles α and β in Degrees, and Structural Indices τ) of the Optimized Models of the PlAA10 LPMO Active Site Considered in the Present Study.

model set	structure	Cu–N1	Cu–N2	Cu–N3	Cu–O1	Cu–O2	α	β	τ
A: CuN3O2	A1	1.958	2.143	1.979	2.332	2.363	134.0	174.2	0.67
B: CuN3O	B1	1.961	2.089	1.977	2.177		158.7	164.6	0.26
C: CuN2O2	C1	1.973	3.601	1.961	2.179	2.285	151.1	171.0	0.27
	C2-i	1.996	3.519	1.994	2.100	1.937	165.7	173.9	0.14
	C2-ii	2.028	3.581	2.005	1.902	2.035	159.5	167.7	0.23
	C3-i	2.098	3.509	2.082	1.934	1.893	175.0	169.0	0.11
	C3-ii	2.088	4.000	2.058	1.930	1.909	156.5	160.9	0.30
exp.	6T5Z	2.038	2.149	1.997	2.404	2.322	131.7	166.1	0.57