SuppmatTAB3.doc 57KB Jun 05 2011 09:30:52 PM

(1)

OCTAMER TCR (18,6;9;4) CCR (18.6;9;4)

Energy

(kcal/mol) Internal vdW electr total Internal vdW electr total

CR 1

CR1 – CR2

CR 2

CR2 – CR3

CR 3

CR3 – CR4

CR 4

CR4 – CR5

CR 5

CR5 – CR6

CR 6

CR6 – CR7

CR 7

CR7 – CR8

CR8

Total

intra-Total

inter-Total total

70.620

-66.858 -66.377

-69.852

-68.523

-71.648

-71.684

553.949

-553.949

31.853

-38.988

31.867

-41.871

31.712

-42.918

30.610

-43.462

31.670

-43.688

31.673

-37.823

31.695

-41.142

33.005

254.085

-310.166

-56.081

-77.806

-0.254

-79.867

-3.113

-80.992

-3.270

-80.901

-4.882

-80.724

-2.730

-81.370

-3.139

-78.982

-6.366

-80.697

-641.338

-25.255

-666.593

24.667

-39.243

18.857

-44.984

17.096

-46.187

19.561

-48.344

19.470

-46.418

21.951

-40.962

24.398

-47.508

20.695

166.695

-335.420

-168.726

66.407

-64.797

-67.238

-66.380

-66.272

-69.09

-69.221

539.697

-539.697

31.635

-36.229

31.376

-43.823

30.697

-43.663

33.400

-40.903

33.001

-43.228

33.019

-41.240

30.406

-36.893

30.046

253.582

-307.170

-53.588

-80.114

-7.573

-81.582

0.588

-78.327

-6.923

-81.795

-1.005

-80.654

-10.613

-79.954

-0.012

-77.594

-11.636

-80.380

-640.398

-34.500

-674.900

17.929

-43.802

14.591

-43.235

19.608

-50.586

17.986

-41.908

18.620

-53.841

22.155

-41.252

22.034

-48.529

19.958

152.881

-341.672

-188.790

OCTAMER TCR (18,6;9;4) OCTAMER_TRANSFORM CCR (18.6;9;4) OCTAMER

Tx [Å] Rz [deg] Tz [Å] Tz [Å] Rz [deg] Tx [Å]

CR 1 CR 2 CR 3 CR 4 CR 5 CR 6 CR 7 CR 8

17.919 17.821 18.112 18.923 18.454 17.663 17.767 18.216

18.109

17.570 3.495 8.236 2.994 19.273 10.265 13.954

10.827

2.842 3.508 3.253 3.300 3.098 3.095 3.284

3.197

CR1 – CR2 CR2 – CR3 CR3 – CR4 CR4 – CR5 CR5 – CR6 CR6 – CR7 CR7 – CR8

Mean

3.421 3.391 2.988 3.189 3.187 3.393 3.096

3.238

7.811 4.010 2.996 6.628 5.990 3.941 3.328

4.957

18.691 18.032 17.144 18.578 17.373 18.939 16.804 19.095

18.082

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OCTAMER TCR (0,-13,4) CCR (0,-13,4)

Energy

CR 1

CR1 – CR2

CR 2

CR2 – CR3

CR 3

CR3 – CR4

CR 4

CR4 – CR5

CR 5

CR5 – CR6

CR 6

CR6 – CR7

CR 7

CR7 – CR8

CR 8

Total

intra-Total

inter-Total total

73.458

-69.712

-68.330

-68.968

-67.313

-69.979

-68.176

552.705

-552.705

30.292

-41.482

30.281

-36.144

31.194

-41.087

32.291

-39.731

33.186

-39.779

31.687

-42.822

32.033

-43.339

31.242

252.207

-304.563

-52.357

-80.266

0.848

-80.584

-3.331

-78.915

5.277

-82.362

0.569

-80.987

6.034

-82.438

3.190

-80.576

5.641

-79.023

-645.152

24.213

-620.938

23.485

-40.635

19.408

-39.475

20.609

-35.810

18.897

-39.162

19.512

-33.745

19.227

-39.632

19.632

-37.698

18.988

159.759

-280.350

-120.592

70.77 -68.692 -69.948 -69.698 -68.101 -68.281 -68.059 -68.059

551.222

-551.222

29.402

-41.590

31.983

-31.595

30.754

-43.865

31.021

-38.385

31.527

-43.125

32.170

-38.809

32.752

-40.754

30.569

250.178

-300.445

-50.268

-77.161

3.911

-81.439

1.269

-79.114

-4.118

-78.338

1.179

-80.248

3.117

-79.025

4.146

-76.210

-0.402

-78.739

-630.275

25.841

-604.434

23.011

-37.678

19.236

-30.326

21.588

-47.984

22.382

-37.206

19.381

-40.007

21.426

-34.663

24.601

-41.156

19.502

171.126

-274.605

-103.479

OCTAMER TCR (0,-13,4) OCTAMER_TRANSFORM CCR (0,-13,4) OCTAMER

1.905 1.120 1.772 3.317 1.107 2.819 0.491 0.698

1.654

-18.908 -17.663 -9.209 -12.544 -14.214 -6.949 -5.284

-12.110

3.516 3.472 3.486 3.317 3.605 3.205 3.594

3.456

Mean

3.342 4.109 2.839 3.540 3.299 3.714 2.910

3.393

-10.458 -22.000 -9.935 -6.444 -15.320 -15.270 -6.101

-12.218

0.972 2.272 3.450 0.910 0.929 0.454 1.635 2.147

1.596

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OCTAMER TCR (0,0,4)  CCR (0,0,4)

Energy

CR 1

CR1 – CR2

CR 2

CR2 – CR3

CR 3

CR3 – CR4

CR 4

CR4 – CR5

CR 5

CR5 – CR6

CR 6

CR6 – CR7

CR 7

CR7 – CR8

CR 8

Total internal

Total inter

Total total

69.002

-66.741

-67.944

-68.041

-66.399

-67.233

-66.543

544.139

-544.139

32.017

-44.737

31.895

-41.572

30.825

-44.924

31.851

-44.064

31.262

-42.991

31.187

-42.267

30.843

-41.271

29.880

249.761

-325.037

-75.276

-81.539

-3.139

-80.978

-5.105

-81.633

-1.686

-79.261

0.778

-81.317

-9.585

-80.692

-3.273

-79.015

-2.025

-80.458

-644.894

-22.292

-667.186

19.480

-47.876

17.657

-46.678

17.136

-46.610

20.631

-43.287

16.343

-52.576

17.728

-45.540

18.372

-43.296

21.659

149.006

-347.330

-198.323

69.919

-68.354

-69.870

-63.699

-65.507

-66.034

-66.616

540.010

-540.010

31.033

-42.338

31.490

-44.615

32.331

-42.900

31.710

-43.842

32.492

-43.528

30.446

-44.475

30.797

-44.134

32.342

252.642

-331.957

-79.315

-81.350

-9.848

-82.347

-2.242

-78.730

-14.235

-80.921

1.410

-79.991

-12.301

-79.990

3.582

-79.436

-12.299

-77.444

-640.209

-47.892

-688.100

19.603

-52.186

17.497

-46.857

23.472

-57.135

14.488

-42.432

18.009

-55.829

16.490

-40.894

17.977

-56.433

24.909

152.443

-379.850

-227.406

OCTAMER TCR (0,0,4)  OCTAMER_TRANSFORM

C

CR

(0,0,4)



OCTAMER

1.770 0.500 0.923 1.624 1.673 0.413 1.237 0.599

1.092

4.684 11.538 2.556 16.740 6.465 17.711 8.530

9.746

3.427 3.492 3.505 3.435 3.625 3.513 3.823

3.546

Mean

3.407 3.213 3.370 3.518 3.365 3.441 3.338

3.377

7.542 7.667 7.580 9.405 6.974 6.599 15.231

8.651

0.930 1.080 1.187 0.915 1.236 0.788 0.488 0.973

0.952

SuppmatTAB3.doc 57KB Jun 05 2011 09:30:52 PM

C

(0,0,4)



Tab. III. Energetic and geometric characteristics of Congo Red in following forms of octamer

organization: T

(18.6,9,4)



, C

(18.6,9,4)



, T

(0,-13,4)



, C

(0,-13,4)



,