Table 2.

The bond lengths (in Å) and angles (in degrees) of RLA and SLA [obtained using rMP2(full)/6-31 + (d,p) and optimized in vacuum and water]

Bond length or angle	rMP2(full)/6-31 + G(d,p)
	Vacuum		Water
	RLA	SLA	RLA	SLA
C6–C7	1.54	1.54	1.54	1.54
C7–C8	1.54	1.54	1.54	1.54
S1′–C8	1.82	1.82	1.82	1.82
S2′–C6	1.82	1.83	1.83	1.83
S1′–S2′	2.07	2.07	2.08	2.08
O3′–C1	1.36	1.36	1.36	1.36
O3″–C1	1.22	1.22	1.22	1.22
C6–C7–C8	111.86	111.95	112.29	112.38
C7–C8–S1′	109.26	109.41	109.36	109.72
C8–S1′–S2′	90.22	90.75	90.60	91.65
S1′–S2′–C6	90.63	90.25	90.97	90.29
S2′–C6–C7	108.17	107.91	108.28	107.59
C1–C2–C3–C4	179.47	179.99	179.97	179.77
C3–C4–C5–C6	177.65	172.96	177.37	172.53
C8–S1′–S2′–C6	46.99	46.76	46.02	45.35