Geometrical parametera

(A)

(B)

(C)

Generic

LANL2DZ

Generic

LANL2DZ

Generic

LANL2DZ

Bond lengths (Å)

(A1)

(A2)

(B1)

(B2)

(C1)

(C2)

N15-M20

2.015

2.007

1.900

1.901

2.152

2.151

N36-M20

2.017

2.018

1.900

1.900

2.163

2.110

O19-M20

1.967

1.988

1.859

1.867

2.085

2.002

O21-M20

1.957

1.949

1.859

1.867

2.077

2.077

O40-M20

3.079

5.149

5.095

5.063

2.326

2.043

O43-M20

2.631

2.363

5.107

5.062

2.294

3.549

Bond angles (˚)

(A1)

(A2)

(B1)

(B2)

(C1)

(C2)

N15-M20-O19

88.84

87.64

91.25

91.17

83.12

83.94

N15-M20-O21

93.99

91.50

88.75

88.96

107.89

168.61

N36-M20-O19

90.75

93.30

88.78

88.63

91.03

102.84

N36-M20-O21

88.74

89.30

91.23

91.25

83.66

85.19

O40-M20-N15

73.90

45.80

49.00

46.87

79.23

81.76

O40-M20-O21

63.20

45.71

39.89

42.18

73.34

87.80

O43-M20-N15

103.33

106.19

131.15

132.61

101.15

123.74

O43-M20-O21

98.04

103.53

140.09

138.22

86.82

45.19

Dihedral angles (˚)

(A1)

(A2)

(B1)

(B2)

(C1)

(C2)

O19-M20-N36-N35

24.46

5.52

1.87

2.62

35.85

89.27

O21-M20-N15-N14

14.11

2.20

0.79

1.65

30.20

50.82

O40-M20-O19-N36

98.24

163.69

174.72

176.55

91.53

173.68

O40-M20-O21-N15

69.72

1.42

4.33

3.41

72.44

23.52

O43-M20-N36-O19

71.55

72.42

0.00

4.74

72.83

137.13

O43-M20-N15-O21

99.24

104.55

179.18

175.30

90.24

12.70