Bond

Bond length

(Å)

Bond angle

Value

(in degree)

Torsional angle

Value

(in degree)

C1-C2

1.393

C1-C2-C3

120.11

C1-C2-C3-C4

−1.0

C2-C3

1.397

C2-C3-C4

122.54

C2-C3-C4-C5

1.0

C3-C4

1.410

C3-C4-C5

115.78

C3-C4-C5-C6

1.0

C4-C5

1.408

C4-C5-C6

122.46

C3-C2-C1-C7

−178.0

C5-C6

1.388

C6-C1-C2

118.70

O8-C7-C1-C2

157.0

C6-C1

1.4058

C2-C1-C7

122.95

C2-C1-C7-O9

−22.0

C1-C7

1.490

C1-C7-O8

123.19

C1-C7-O9-H10

−10.0

O7-C8

1.226

C1-C7-O9

117.79

C6-C1-C2-H11

178.0

C7-O9

1.384

C7-C9-H10

114.92

C4-C5-C6-H20

178.0

O9-H10

0.974

C1-C2-H11

122.46

C2-C3-N12-O13

20.0

C2-H11

1.079

C2-C3-N12

115.68

C2-C3-N12-O14

−159.0

C3-N12

1.466

C3-N12-O13

117.94

C2-C3-C4-C15

−179.0

N12-O13

1.270

C3-N12-O14

119.00

C3-C4-C15-H16

−70.0

N12-O14

1.266

C3-C4-C15

125.24

C3-C4-C15-H17

48.0

C4-C15

1.507

C4-C15-H16

111.27

C3-C4-C15-H18

169.0

C15-H16

1.0904

C4-C15-H17

112.22

C3-C4-C5-H19

−179.0

C15-H17

1.0897

C4-C15-C18

109.74

C4-C5-C6-H20

179.0

C15-H18

1.0894

C4-C5-H19

118.18

C4-C3-C2-C1

−1.0

C5-H19

1.0812

C5-C6-H20

120.86

C5-C4-C3-C2

1.0

C6-H20

1.0807

O13-N12-O14

123.04

C6-C5-C4-C2

1.0

H16-C15-H17

106.27

H17-C15-H18

108.70