Table 2.

Comparison table of transition state structures in gas phase vs active site model.

TS structure	interaction species		gas phase	active site model
			distance (Å)	distance (Å)
TS_A_B	C15	H82	1.21	1.29
	C8	H82	1.46	1.34
	C8	C15	2.58	2.52
TS_B_C	C2	C6	2.44	2.61
TS_C_D	C2	H2	1.21	1.44
	C3	H2	1.48	1.24
	C3	C2	1.41	1.41
TS_D_E	C6	H6	1.25	1.38
	C2	H6	1.41	1.28
	C2	C6	1.41	1.42
TS_E_G/H	C6	H6	1.12	1.14
	C10	H6	1.74	1.63
	C10	C6	2.63	2.49
	C8	C10	2.33	2.54
TS_H_I	C9	C7	1.71	1.66
	C9	C10	1.65	1.69
	C10	C7	2.48	2.46