ED

Number & Atom

Inon

Inon cation

Inon anion

1

C

6.48916

6.47821

6.50282

−0.01095

−0.01366

−0.14953

−0.18664

2

C

5.14570

5.09850

5.20861

−0.04720

−0.06291

−0.64469

−0.85935

3

C

5.26178

5.26936

5.22846

0.00758

0.03333

0.10352

0.45521

4

C

7.16667

7.15542

7.16149

−0.01126

0.00518

−0.15375

0.07080

5

C

6.43465

6.41462

6.43607

−0.02004

−0.00142

−0.27366

−0.01938

6

C

6.19026

6.15136

6.21677

−0.03890

−0.02651

−0.53128

−0.36207

7

H

0.87250

0.84223

0.89376

−0.03026

−0.02126

−0.41335

−0.29041

8

H

0.85120

0.83917

0.85431

−0.01202

−0.00311

−0.16424

−0.04249

9

H

0.88906

0.87481

0.89209

−0.01425

−0.00303

−0.19467

−0.04136

10

H

0.87597

0.84427

0.89721

−0.03170

−0.02124

−0.43297

−0.29015

11

H

0.87670

0.84090

0.90115

−0.03580

−0.02445

−0.48895

−0.33393

12

C

5.92305

5.84689

5.98639

−0.07615

−0.06334

−1.04021

−0.86524

13

C

6.56156

6.59484

6.55563

0.03328

0.00593

0.45461

0.08101

14

N

6.90740

6.75315

7.01710

−0.15424

−0.10971

−2.10683

−1.49851

15

N

7.38381

7.40233

7.36453

0.01852

0.01928

0.25304

0.26334

16

C

5.38587

5.37614

5.39313

−0.00973

−0.00726

−0.13289

−0.09924

17

C

6.59363

6.54798

6.66084

−0.04565

−0.06721

−0.62354

−0.91803

18

C

5.86054

5.88252

5.83060

0.02199

0.02993

0.30031

0.40889

19

N

7.41681

7.38267

7.45092

−0.03414

−0.03411

−0.46634

−0.46593

20

C

5.32033

5.30466

5.34046

−0.01568

−0.02013

−0.21412

−0.27496

21

H

0.86216

0.82024

0.89442

−0.04192

−0.03226

−0.57261

−0.44062

22

H

0.66261

0.63714

0.68186

−0.02546

−0.01925

−0.34781

−0.26301

23

C

6.23551

6.21534

6.32340

−0.02017

−0.08789

−0.27550

−1.20051

24

C

6.23838

6.25339

6.25052

0.01501

−0.01214

0.20503

−0.16584

25

C

5.64173

5.65178

5.58817

0.01005

0.05355

0.13733

0.73151

26

C

6.45820

6.46157

6.45730

0.00337

0.00090

0.04606

0.01227

27

C

5.71726

5.68002

5.86597

−0.03724

−0.14871

−0.50866

−2.03125

28

C

5.89677

5.84612

5.85100

−0.05065

0.04577

−0.69180

0.62522

29

H

0.87109

0.85749

0.89748

−0.01360

−0.02640

−0.18573

−0.36058

30

H

0.87340

0.84394

0.91117

−0.02946

−0.03777

−0.40238

−0.51595

31

H

0.87329

0.84323

0.91203

−0.03006

−0.03874

−0.41064

−0.52920

32

H

0.86805

0.85083

0.89840

−0.01722

−0.03036

−0.23519

−0.41463

33

C

6.53859

6.47041

6.65143

−0.06818

−0.11284

−0.93125

−1.54129

34

H

0.82777

0.80376

0.85930

−0.02400

−0.03154

−0.32785

−0.43077

35

H

0.83917

0.82006

0.86461

−0.01911

−0.02544

−0.26103

−0.34743

36

H

0.84472

0.82694

0.86799

−0.01778

−0.02327

−0.24286

−0.31781

37

H

0.86782

0.82844

0.89953

−0.03937

−0.03172

−0.53782

−0.43323

38

O

8.47689

8.38923

8.53308

−0.08766

−0.05620

−1.19738

−0.76760