Table 2. Key Structural Parameters of Stationary Points along the Isomerization Pathways for p-CAbS^–-LDH1 and m-CAbS^–-LDH1 at the M06-2X/6-31G(d,p) Level.

	angle (°)			dihedral angle (°)
	∠C(2)N(3)N(4)	∠N(3)N(4)C(5)	∠C(1)C(2)N(3)N(4)	∠C(2)N(3)N(4)C(5)	∠C(6)C(5)N(4)N(3)
p-CAbS–-LDH1	125.94	124.10	–59.40	–11.36	–39.64
p-TS1-LDH1	178.91	117.75	76.75	13.41	–0.47
p-TS2-LDH1	116.31	179.23	–4.76	–80.43	26.07
p-TS3-LDH1	119.89	123.89	1.08	–88.87	0.73
p-TAbS–-LDH1	113.65	115.66	1.19	179.82	–0.05
m-CAbS–-LDH1	123.78	124.00	52.15	9.86	48.98
m-TS1-LDH1	120.40	117.17	0.84	86.47	–2.26
m-TS2-LDH1	116.81	179.22	–0.36	–123.77	31.88
m-TS3-LDH1	119.08	123.32	4.51	–88.26	1.40
m-TAbS–-LDH1	114.54	114.70	0.82	–179.92	0.07