Lawsone

Complex molecule

Difference

Bond lengths, Å

C9-O1

1.344

C37-O2

1.370

+0.026

C9-C7

1.506

C37-C36

1.502

−0.004

C7=O3

1.221

C36=O3

1.222

+0.001

C9=C10

1.354

C37=C38

1.345

−0.009

C10-C8

1.467

C38-C39

1.478

+0.001

C8=O2

1.228

C39=O4

1.227

−0.001

C5-C6

1.407

C45-C44

1.408

+0.001

C5-C4

1.399

C45-C43

1.399

0.000

C4-C2

1.393

C43-C42

1.393

0.000

C2-C1

1.399

C42-C41

1.399

0.000

C1-C3

1.394

C41-C40

1.394

0.000

C3-C6

1.396

C40-C44

1.397

+0.001

Bond angles, degree

O1-C9-C7

112.8

O2-C37-C36

116.4

+3.6

O1-C9-C10

125.4

O2-C37-C38

120.7

−4.7

C9-C7-O3

120.4

C37-C36-O3

120.4

0.0

C10-C8-O2

121.1

C38-C39-O4

120.6

−0.5

O2-C8-C6

121.4

O4-C49-C44

121.9

+0.5

C9-C10-C8

122.5

C37-C38-C39

121.8

−0.7

C10-C9-C7

121.9

C38-C37-C36

122.5

+0.6

O3-C7-C5

123.0

O3-C36-C45

123.1

+0.1

C9-C7-C5

116.6

C37-C36-C45

116.5

−0.1

C7-C5-C4

119.1

C36-C45-C43

119.3

+0.2

C4-C5-C6

119.9

C43-C45-C44

120.0

+0.1

C2-C4-C5

119.9

C42-C43-C45

119.9

0.0

C4-C2-C1

120.1

C43-C42-C41

120.2

+0.1

C5-C6-C3

119.0

C45-C44-C40

119.8

+0.8

C6-C3-C1

120.0

C44-C40-C41

120.0

0.0

C3-C1-C2

120.2

C40-C41-C42

120.2

0.0