Species

Internuclear distance, R_e, Å

Valence angle, Deg

Torsion angle, Deg

Atom

Charge, a.u

A_YB

O1

−0.37

O1-C4

1.401

O1-C4-C3

109.7

O1-C4-C3-N11

55.0

O7

−0.42

C4-O7

1.401

C4-O7-C5

109.7

C4-O7-C5-C9

55.0

O10

−0.42

O10-C9

1.423

O10-C9-C5

113.2

O10-C9-C5-C2

75.2

N11

−0.44

N11-C3

1.457

N11-C3-C6

109.2

N11-C3-C6-08

54.0

O12

−0.42

C2-O12

1.438

C2-O12-C15

118.3

C2-O12-C15-O18

89.0

O18

−0.42

C15-O18

1.423

C15-O18-C16

116.6

C15-O18-C16-C20

177.6

O19

−0.43

C15-O12

1.408

O21-C20

1.406

O21-C20-C16

114.6

O21-C20-C16-C13

67.6

O21

−0.40

O22-C13

1.425

O22-C13-C17

109.4

O22-C13-C17-O19

50.9

O22

−0.45

O19-C17

1.421

O19-C17-C14

110.2

O19-C17-C14-N23

59.5

N23

−0.44

O26-C24

1.369

O26-C24-N23

111.1

O26-C24-N23-C14

34.9

O26

−0.38

A_YBNa⁺

Na⁺

0.74

O1-C4

1.394

O1-C4-C3

109.3

O1-C4-C3-N11

54.6

O1

−0.44

O1-C4

1,394

O1-C4-O7

111.6

O1-C4-O7-C5

59.4

O7

−0.36

C4-O7

1.435

C4-O7-C5

113.6

C4-O7-C5-C9

−171.2

O8

−0.43

O10-C9

1.425

O10-C9-C5

113.3

O10-C9-C5-C2

74.4

O10

−0.47

N11-C3

1.451

N11-C3-C6

109.0

N11-C3-C6-08

57.2

N11

−0.38

C2-O12

1.457

C2-O12-C15

119.2

C2-O12-C15-O18

96.9

O12

−0.10

N23-H47...O10

1.930

C15-O12

1.378

C15-O18

1.475

C15-O18-C16

113.1

C15-O18-C16-C20

−168.4

O18

−0.40

O21-C20

1.440

O21-C20-C16

113.9

O21-C20-C16-C13

60.8

O19

−0.45

O22-C13

1.444

O22-C13-C17

108.5

O22-C13-C17-O19

51.6

O21

−0.49

O19-C17

1.417

O19-C17-C14

109.8

O19-C17-C14-N23

64.0

O22

−0.61

O26-C24

1.373

O26-C24-N23

111.1

O26-C24-N23-C14

26.8

N23

−0.21

Na⁺-O18

2.351

O22-Na⁺-O21

76.4

O22-Na⁺-O21-C20

−68.1

O26

−0.50

Na⁺-O21

2.276

O22-Na⁺-O18

76.0

Na⁺-O22

2.312

O21-Na⁺-O18

77.9