Table 1: Geometrical parameters useful to characterize hydrogen bonds (bond distances (Å) and bond angles (°)) of various configurations adopted at B3LYP/6-311++G(d,p) in vacuum.

StructuresO6-H…O2(Å)O6-H(Å)O6-H…O2(°)O10-H…O2(Å)O10-H(Å)O10-H…O2(°)O13-H…O1(Å)O13-H(Å)O13-H…O1(°)

B11.5891.00279150.8
C00.973360.96702
C11.6180.99867148.90.96750
C21.6680.99091147.31.6870.98946146.4
D00.965420.96708
D21.6460.99420148.61.6810.99025146.7
D111.5941.00318150.30.96741
E00.967050.96730
E21.6750.99251147.41.6840.99091147.0
F00.967440.96743
F21.6760.99237147.21.6890.99030146.7
F110.967211.6350.99795148.4
G00.973200.96704
G11.6300.99827148.5
G21.6750.99251147.41.6840.99091147.0
G111.6150.99931149.10.96747
H11.6730.99357147.4
J00.967160.96716
J11.6250.99757148.00.96712
J21.6860.99619146.51.6870.99589146.4
J110.96712
K0
L00.967170.96718
L11.6280.99687147.80.96716
L21.6620.99588147.41.6620.99591147.4
L111.6280.99713147.8
M00.96689
M11.6310.99803148.6
N00.96703
N11.6250.99928148.8
O11.6300.99881148.6
P00.96739
Q00.96716
Q11.6270.99907148.8
R00.96729
R21.6450.99497147.8