Table 5 Selected bond lengths (in Å) and interatomic angles (in deg°) computed for (E)-1 ( C₁₆H₁₁N₃O₂) by QM methods and comparison with experimental values

Bond

12N-13N

1.2539

1.2313

1.2319

1.2183

1.2589

12N-11C

1.4320

1.4343

1.4455

1.4192

1.4161

5N-1C

1.4046

1.4329

1.4581

1.4021

1.4219

5N-4C

1.4049

1.4330

1.4583

1.4023

1.4223

5N-6C

1.4346

1.4108

1.4420

1.4356

1.4351

20O-4C

1.2062

1.2302

1.2127

1.1864

1.2137

7C-9C

1.3845

1.3876

1.3889

1.3864

1.3926

7C-6C

1.3918

1.4143

1.4003

1.3916

1.4062

7C-24H

0.9300

1.1024

1.0972

1.0666

1.0787

13N-14C

1.4252

1.4360

1.4468

1.4216

1.4189

10C-8C

1.3781

1.3889

1.3862

1.3805

1.3885

10C-11C

1.396

1.4070

1.3994

1.3897

1.4042

10C-27H

0.9300

1.1028

1.0972

1.0725

1.0837

8C-6C

1.3893

1.4134

1.4033

1.3993

1.4117

9C-11C

1.3874

1.4104

1.3997

1.3821

1.3992

9C-26H

0.9300

1.1028

1.0973

1.0747

1.0855

14C-15C

1.3879

1.4129

1.4012

1.3863

1.4025

14C-16C

1.3952

1.4093

1.3992

1.3937

1.4072

21O-1C

1.2044

1.2302

1.2099

1.1865

1.2138

Angle

13N-12N-11C

112.96

119.65

119.86

115.83

115.13

1C-5N-4C

109.32

108.15

107.37

108.25

107.86

1C-5N-6C

125.35

125.93

128.18

125.78

125.99

4C-5N-6C

125.18

125.91

124.44

125.96

126.14

9C-7C-6C

119.44

121.03

119.88

119.90

119.82

9C-7C-24H

120.30

117.68

118.25

119.06

119.65

6C-7C-24H

120.30

121.28

121.87

121.03

120.53

12N-13N-14C

113.94

119.72

119.88

115.95

115.27

8C-10C-11C

120.04

121.19

119.81

120.56

120.64

8C-10C-27H

120.00

118.26

119.01

119.46

119.99

11C-10C-27H

120.00

120.54

121.18

119.98

119.36

10C-8C-6C

119.80

120.92

120.44

120.52

120.41

10C-8C-25H

120.10

117.76

120.43

118.82

119.43