Table 9 Length of water-molecule and water-water hydrogen bonds in the calculated adducts of
the 1-c conformer of muchimangin B
Adduct
Water-water hydrogen bonds
Water-molecule hydrogen bonds
Distance considered
a
Length (Å)
Distance considered
a
Length (Å)
1-c-6aq
H F ⋯O E
2.068
H A ⋯O43
2.457
H B ⋯O16
2.211
H C ⋯O17
2.363
H D ⋯O20
2.529
H D ⋯O21
2.250
H E ⋯O22
2.137
H F ⋯O41
2.394
1-c-9aq
H A ⋯O B
2.064
H A ⋯O42
2.279
H B ⋯O C
2.079
H B ⋯O43
2.272
H D ⋯O F
1.960
H23⋯O C
1.855
H G ⋯O H
2.079
H D ⋯O17
2.272
H E ⋯O16
2.143
H F ⋯O41
2.058
H G ⋯O20
2.597
H H ⋯O21
2.110
H I ⋯O22
2.271
1-c-13aq
H A ⋯O B
2.075
H A ⋯O42
2.285
H B ⋯O C
2.098
H B ⋯O43
2.256
H C ⋯O F
1.805
H23⋯O C
1.817
H F ⋯O E
2.047
H D ⋯O16
2.143
H F ⋯O G
2.101
H E ⋯O41
1.962
H H ⋯O E
2.012
H G ⋯O16
2.057
H H ⋯O g
2.063
H I ⋯O19
2.236
H I ⋯O H
1.942
H M ⋯O22
2.240
H J ⋯O I
1.912
H K ⋯O J
1.954
H L ⋯O K
1.926
a The geometeries of the adducts are shown in Fig. 7. The water molecules are denoted by
uppercase letters, in the following way:
For adduct 1-c-6aq: A is the water molecule bonded to O43; B is the water molecule bonded to
O16; C is the water molecule bonded to O17; D is the water molecule bonded to O20 and O21; E
is the water molecule bonded to O22; F is the water molecule bonded to O41. For adduct 1-c-9aq:
A is the water molecule bonded to O42; B is the water molecule bonded to O43; C is the water
molecule bonded to H23; D is the water molecule bonded to O17; E is the water molecule bonded
to O16; F is the water molecule bonded to O41; G is the water molecule bonded to O20; H is the
water molecule bonded to O21; I is the water molecule bonded to O22. For adduct 1-c-13aq: A is
the water molecule bonded to O42; B is the water molecule bonded to O43; C is the water
molecule bonded to H23; D is the water molecule bonded to O16; E is the water molecule bonded
to O41; F is the water molecule bonded to C, E and G; G is the water molecule bonded to O16; H
is the water molecule bonded to E, H and I; I is the water molecule bonded to O19; J is the water
molecule bonded to I and K; K is the water molecule bonded to O21; K is the water molecule
bonded to K; M is the water molecule bonded to O22
112
L. Mammino et al.
the 1-c conformer of muchimangin B
Adduct
Water-water hydrogen bonds
Water-molecule hydrogen bonds
Distance considered
a
Length (Å)
Distance considered
a
Length (Å)
1-c-6aq
H F ⋯O E
2.068
H A ⋯O43
2.457
H B ⋯O16
2.211
H C ⋯O17
2.363
H D ⋯O20
2.529
H D ⋯O21
2.250
H E ⋯O22
2.137
H F ⋯O41
2.394
1-c-9aq
H A ⋯O B
2.064
H A ⋯O42
2.279
H B ⋯O C
2.079
H B ⋯O43
2.272
H D ⋯O F
1.960
H23⋯O C
1.855
H G ⋯O H
2.079
H D ⋯O17
2.272
H E ⋯O16
2.143
H F ⋯O41
2.058
H G ⋯O20
2.597
H H ⋯O21
2.110
H I ⋯O22
2.271
1-c-13aq
H A ⋯O B
2.075
H A ⋯O42
2.285
H B ⋯O C
2.098
H B ⋯O43
2.256
H C ⋯O F
1.805
H23⋯O C
1.817
H F ⋯O E
2.047
H D ⋯O16
2.143
H F ⋯O G
2.101
H E ⋯O41
1.962
H H ⋯O E
2.012
H G ⋯O16
2.057
H H ⋯O g
2.063
H I ⋯O19
2.236
H I ⋯O H
1.942
H M ⋯O22
2.240
H J ⋯O I
1.912
H K ⋯O J
1.954
H L ⋯O K
1.926
a The geometeries of the adducts are shown in Fig. 7. The water molecules are denoted by
uppercase letters, in the following way:
For adduct 1-c-6aq: A is the water molecule bonded to O43; B is the water molecule bonded to
O16; C is the water molecule bonded to O17; D is the water molecule bonded to O20 and O21; E
is the water molecule bonded to O22; F is the water molecule bonded to O41. For adduct 1-c-9aq:
A is the water molecule bonded to O42; B is the water molecule bonded to O43; C is the water
molecule bonded to H23; D is the water molecule bonded to O17; E is the water molecule bonded
to O16; F is the water molecule bonded to O41; G is the water molecule bonded to O20; H is the
water molecule bonded to O21; I is the water molecule bonded to O22. For adduct 1-c-13aq: A is
the water molecule bonded to O42; B is the water molecule bonded to O43; C is the water
molecule bonded to H23; D is the water molecule bonded to O16; E is the water molecule bonded
to O41; F is the water molecule bonded to C, E and G; G is the water molecule bonded to O16; H
is the water molecule bonded to E, H and I; I is the water molecule bonded to O19; J is the water
molecule bonded to I and K; K is the water molecule bonded to O21; K is the water molecule
bonded to K; M is the water molecule bonded to O22
112
L. Mammino et al.