Нахождение общих геометрических параметров для ряда изомеров

\(A^-B^-\)

Mono

Di

Tri

\(14:0\)

\(\Delta9-14:1 \atop \omega5-14:1\)

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

-

\(15:0\)

\(\Delta9-15:1 \atop \omega6-15:1\)

-

-

\(16:0\)

\(\Delta6-16:1 \atop \omega10-16:1\)

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

-

\(\Delta7-16:1 \atop \omega9-16:1\)

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

?

\(\Delta8-16:1 \atop \omega8-16:1\)

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

-

\(\Delta9-16:1 \atop \omega7-16:1\)

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

\(\Delta9,12,15-16:3\)

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

-

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

-

\(\Delta10-16:1 \atop \omega6-16:1\)

-

-

\(\Delta11-16:1 \atop \omega5-16:1\)

-

-

\(\Delta14-16:1 \atop \omega2-16:1\)

-

-

\(17:0\)

\(\Delta9-17:1 \atop \omega8-17:1\)

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

\(\Delta9,12,15-17:3\)

\(\Delta10-17:1 \atop \omega7-17:1\)

-

-

\(18:0\)

\(\Delta9-18:1 \atop \omega9-18:1\)

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

?

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

-

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

-

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

?

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

\(\Delta9,12,15-18:3\)

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

\(\Delta9,13,16-18:3\)

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

-

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

-

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

-

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

-

\(\Delta11-18:1 \atop \omega7-18:1\)

-

-

\(19:0\)

\(\Delta10-19:1 \atop \omega9-19:1\)

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

-

\(20:0\)

\(\Delta11-20:1 \atop \omega9-20:1\)

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

-

SMILES

Di
Таблица 1. Di

ID

SMILES

SVG

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

C/C=C\C/C=C\CCCCCCCC(=O)O

2꞉14 Δ9,12ω2,5

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

CCCCCC/C=C\C/C=C\CCCCC(=O)O

2꞉16 Δ6,9ω7,10

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

CCCCC/C=C\C/C=C\CCCCCC(=O)O

2꞉16 Δ7,10ω6,9

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

CCCCC/C=C\C=C/CCCCCCC(=O)O

2꞉16 Δ8,10ω6,8

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

CCC/C=C\C/C=C\CCCCCCCC(=O)O

2꞉16 Δ9,12ω4,7

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

CC/C=C\CC/C=C\CCCCCCCC(=O)O

2꞉16 Δ9,13ω3,7

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

C/C=C\CCC/C=C\CCCCCCCC(=O)O

2꞉16 Δ9,14ω2,7

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

CCCC/C=C\C/C=C\CCCCCCCC(=O)O

2꞉17 Δ9,12ω5,8

\(\Delta5,8-18:2 \atop \omega10,13-18:2\)

CCCCCCCCC/C=C\C/C=C\CCCC(=O)O

2꞉18 Δ5,8ω10,13

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

CCCCCCCC/C=C\CC/C=C\CCCC(=O)O

2꞉18 Δ5,9ω9,13

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

CCCCCCCC/C=C=C\CCCCCCC(=O)O

2꞉18 Δ8,9ω9,10

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

CCCCCCC/C=C=C\CCCCCCCC(=O)O

2꞉18 Δ9,10ω8,9

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

CCCCCC/C=C\C=C/CCCCCCCC(=O)O

2꞉18 Δ9,11ω7,9

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O

2꞉18 Δ9,12ω6,9

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

CCCC/C=C\CC/C=C\CCCCCCCC(=O)O

2꞉18 Δ9,13ω5,9

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

CCC/C=C\CCC/C=C\CCCCCCCC(=O)O

2꞉18 Δ9,14ω4,9

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

CC/C=C\CCCC/C=C\CCCCCCCC(=O)O

2꞉18 Δ9,15ω3,9

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

C=C\CCCCCC/C=C\CCCCCCCC(=O)O

2꞉18 Δ9,17ω1,9

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

C=C\C/C=C\CCCCCCCCCCCCC(=O)O

2꞉18 Δ14,17ω1,4

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O

2꞉19 Δ10,13ω6,9

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O

2꞉20 Δ11,14ω6,9

Tri
Таблица 2. Tri

ID

SMILES

SVG

\(\Delta9,12,15-16:3 \atop \omega1,4,7-16:3\)

C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

3꞉16 Δ9,12,15

\(\Delta9,12,15-17:3 \atop \omega2,5,8-17:3\)

C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

3꞉17 Δ9,12,15

\(\Delta9,12,15-18:3 \atop \omega3,6,9-18:3\)

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

3꞉18 Δ9,12,15

\(\Delta9,13,16-18:3 \atop \omega2,5,9-18:3\)

C/C=C\C/C=C\CC/C=C\CCCCCCCC(=O)O

3꞉18 Δ9,13,16

Compare
Таблица 3. Compare

ID

FROM

TO

\(\Delta9,12-16:2\)

2꞉16 Δ9,12ω4,7

3꞉16 Δ9,12,15

\(\Delta9,12-17:2\)

2꞉17 Δ9,12ω5,8

3꞉17 Δ9,12,15

\(\Delta9,12-18:2\)

2꞉18 Δ9,12ω6,9

3꞉18 Δ9,12,15

\(\Delta9,13-18:2\)

2꞉18 Δ9,13ω5,9

3꞉18 Δ9,13,16

Molecular mechanics force fields

  • @B97XD

  • B3LYP-D3

  • B3PW91

  • B3PW91-D3

  • B97-D3

  • M06-2X

  • MMFF94

  • MP2

  • PBE1PBE

  • PBE1PBE-D3

Interatomic distances

Необходимые и достаточные условия формирования третьей двойной связи для ряда из 20 жирных кислот
  1. Длина углеродной цепи от карбоксильного конца до ближайшей двойной связи должна быть меньше 13 \(\mathring A\)

  2. Длина углеродной цепи между двойными связями должна быть больше 1, но меньше 5 \(\mathring A\)

  3. Длина углеродной цепи от метильного конца до ближайшей двойной связи должна быть больше 4 \(\mathring A\)

Таблица 4. Interatomic distances

ID

\(\widehat{\Delta \alpha'}\), \(\mathring A\)

\(\widehat{\alpha' \beta'}\), \(\mathring A\)

\(\widehat{\beta' \omega}\), \(\mathring A\)

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

12.182

3.0024

1.4930

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

7.5855

2.9962

9.1302

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

9.1134

2.9974

7.6074

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

10.6614

1.4426

7.6113

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

12.1794

3.0031

4.5488

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

12.1671

4.5504

3.0176

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

12.166

6.0676

1.4958

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

12.1758

3.0011

6.0787

\(\Delta5,8-18:2 \atop \omega10,13-18:2\)

6,0556

2,9899

4.5698

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

6.0494

4.5435

12.1666

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

10.6535

0.0

12.1998

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

12.2042

0.0

10.6862

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

12.1908

1.4427

9.1416

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

12.1738

2.9956

7.6053

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

12.1555

4.544

6.0647

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

12.148

6.0665

4.5439

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

12.1731

7.599

3.0212

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

12.1657

10.6395

0.0

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

19.8034

2.9993

0.0

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

13.7024

2.9899

7.6017

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

15.2436

2.9804

7.6029

Где
\(\widehat{\Delta \alpha'}\)

длина углеродной цепи от карбоксильного конца до ближайшей двойной связи.

\(\widehat{\alpha' \beta'}\)

длина углеродной цепи между двойными связями.

\(\widehat{\beta' \omega}\)

длина углеродной цепи от метильного конца до ближайшей двойной связи.

Детали
Таблица 5. Interatomic distances

ID

\(\overline{\Delta \alpha'}\), \(\mathring A\)

\(\overline{\Delta \beta'}\), \(\mathring A\)

\(\overline{\alpha' \omega}\), \(\mathring A\)

\(\overline{\beta' \omega}\), \(\mathring A\)

\(\overline{\Delta \omega}\), \(\mathring A\)

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

9.1715

11.3547

5.4483

1.4930

12.1432

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

6.3015

9.2967

10.4333

7.5109

10.8968

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

6.7190

10.4135

9.3509

5.3426

13.7622

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

8.8350

11.4541

7.8885

6.3289

13.8574

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

10.0358

14.3915

7.0650

3.8456

15.1754

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

9.9856

15.3212

6.7819

2.4854

16.3583

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

9.9767

15.1680

5.5038

1.4958

15.0571

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

9.1409

11.3410

8.2550

4.4526

12.0280

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

4.3625

9.0521

13.9848

9.9758

17.7246

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

8.8254

10.2927

11.4290

10.0657

19.6724

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

10.0813

11.4721

8.7025

7.8897

18.7793

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

10.0414

12.0676

8.8317

7.5278

12.7803

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

9.1463

11.3315

9.3157

6.3268

10.1050

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

9.9650

15.2865

9.4037

4.9566

18.4730

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

9.9502

15.2249

9.4248

3.8407

18.3630

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

9.9981

10.5597

6.3750

2.4908

8.6319

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

9.9822

15.9524

10.4352

0.0

15.9524

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

14.6817

16.0950

4.7524

0.0

16.0950

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

10.2329

12.5203

9.3171

6.3186

11.4052

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

11.5861

13.5766

9.2946

6.3168

11.8228

\(\widehat{\Delta \alpha'}\):

14-Δ9,12ω2,5 = 1.5016 + 1.5297 + 1.5322 + 1.5303 + 1.5287 + 1.5293 + 1.5253 + 1.5049 = 12.182
16-Δ6,9ω7,10 = 1.4995 + 1.5284 + 1.5259 + 1.5275 + 1.5042 = 7.5855
16-Δ7,10ω6,9 = 1.5016 + 1.5314 + 1.5294 + 1.5238 + 1.5247 + 1.5025 = 9.1134
16-Δ8,10ω6,8 = 1.5054 + 1.5332 + 1.5293 + 1.5316 + 1.5298 + 1.5271 + 1.5050 = 10.6614
16-Δ9,12ω4,7 = 1.5035 + 1.5282 + 1.5286 + 1.5282 + 1.5287 + 1.5294 + 1.5270 + 1.5058 = 12.1794
16-Δ9,13ω3,7 = 1.4974 + 1.5288 + 1.5247 + 1.5277 + 1.5265 + 1.5278 + 1.5287 + 1.5055 = 12.1671
16-Δ9,14ω2,7 = 1.5010 + 1.5266 + 1.5252 + 1.5286 + 1.5275 + 1.5279 + 1.5259 + 1.5033 = 12.166
17-Δ9,12ω5,8 = 1.5036 + 1.5343 + 1.5288 + 1.5287 + 1.5267 + 1.5249 + 1.5254 + 1.5034 = 12.1758
18-Δ5,8ω10,13 = 1.4986 + 1.5299 + 1.5289 + 1.4982 = 6,0556
18-Δ5,9ω9,13 = 1.4950 + 1.5276 + 1.5274 + 1.4994 = 6.0494
18-Δ8,9ω9,10 = 1.5005 + 1.5284 + 1.5282 + 1.5312 + 1.5290 + 1.5291 + 1.5071 = 10.6535
18-Δ9,10ω8,9 = 1.5006 + 1.5320 + 1.5324 + 1.5334 + 1.5351 + 1.5325 + 1.5307 + 1.5075 = 12.2042
18-Δ9,11ω7,9 = 1.5057 + 1.5313 + 1.5296 + 1.5303 + 1.5304 + 1.5296 + 1.5280 + 1.5059 = 12.1908
18-Δ9,12ω6,9 = 1.5043 + 1.5343 + 1.5297 + 1.5259 + 1.5267 + 1.5252 + 1.5249 + 1.5028 = 12.1738
18-Δ9,13ω5,9 = 1.4943 + 1.5237 + 1.5217 + 1.5270 + 1.5273 + 1.5291 + 1.5267 + 1.5057 = 12.1555
18-Δ9,14ω4,9 = 1.4968 + 1.5249 + 1.5221 + 1.5250 + 1.5252 + 1.5261 + 1.5244 + 1.5035 = 12.148
18-Δ9,15ω3,9 = 1.5025 + 1.5256 + 1.5284 + 1.5289 + 1.5278 + 1.5288 + 1.5257 + 1.5054 = 12.1731
18-Δ9,17ω1,9 = 1.5023 + 1.5255 + 1.5259 + 1.5290 + 1.5257 + 1.5285 + 1.5249 + 1.5039 = 12.1657
18-Δ14,17ω1,4 = 1.4977 + 1.5307 + 1.5246 + 1.5325 + 1.5278 + 1.5286 + 1.5221 + 1.5277 + 1.5252 + 1.5287 + 1.5272 + 1.5260 + 1.5046 = 19.8034
19-Δ10,13ω6,9 = 1.5053 + 1.5341 + 1.5290 + 1.5250 + 1.5255 + 1.5273 + 1.5288 + 1.5290 + 1.4984 = 13.7024
20-Δ11,14ω6,9 = 1.5031 + 1.5366 + 1.5270 + 1.5246 + 1.5273 + 1.5280 + 1.5315 + 1.5288 + 1.5329 + 1.5038 = 15.2436

\(\widehat{\alpha' \beta'}\):

14-Δ9,12ω2,5 = 1.5003 + 1.5021 = 3,0024
16-Δ6,9ω7,10 = 1.4972 + 1.4993 = 2,9962
16-Δ7,10ω6,9 = 1.4986 + 1.4988 = 2,9974
16-Δ8,10ω6,8 = 1.4426
16-Δ9,12ω4,7 = 1.5028 + 1.5003 = 3,0031
16-Δ9,13ω3,7 = 1.5079 + 1.5369 + 1.5056 = 4,5504
16-Δ9,14ω2,7 = 1.5010 + 1.5329 + 1.5318 + 1.5019 = 6,0676
17-Δ9,12ω5,8 = 1.4993 + 1.5018 = 3,0011
18-Δ5,8ω10,13 = 1.5012 + 1.4887 = 2.9899
18-Δ5,9ω9,13 = 1.5070 + 1.5311 + 1.5054 = 4,5435
18-Δ8,9ω9,10 = 0.0
18-Δ9,10ω8,9 = 0.0
18-Δ9,11ω7,9 = 1.4427
18-Δ9,12ω6,9 = 1.4965 + 1.4991 = 2,9956
18-Δ9,13ω5,9 = 1.5078 + 1.5321 + 1.5041 = 4,544
18-Δ9,14ω4,9 = 1.5027 + 1.5325 + 1.5304 + 1.5009 = 6,0665
18-Δ9,15ω3,9 = 1.5044 + 1.5352 + 1.5307 + 1.5280 + 1.5007 = 7,599
18-Δ9,17ω1,9 = 1.4995 + 1.5295 + 1.5274 + 1.5291 + 1.5255 + 1.5263 + 1.5022 = 10,6395
18-Δ14,17ω1,4 = 1.4987 + 1.5006 = 2,9993
19-Δ10,13ω6,9 = 1.4904 + 1.4995 = 2,9899
20-Δ11,14ω6,9 = 1.4848 + 1.4956 = 2,9804

\(\widehat{\beta' \omega}\):

14-Δ9,12ω2,5 = 1.4930
16-Δ6,9ω7,10 = 1.5205 + 1.5272 + 1.5289 + 1.5267 + 1.5280 + 1.4989 = 9.1302
16-Δ7,10ω6,9 = 1.5204 + 1.5241 + 1.5294 + 1.5316 + 1.5019 = 7.6074
16-Δ8,10ω6,8 = 1.5197 + 1.5291 + 1.5282 + 1.5306 + 1.5037 = 7.6113
16-Δ9,12ω4,7 = 1.5192 + 1.5277 + 1.5019 = 4.5488
16-Δ9,13ω3,7 = 1.5196 + 1.4980 = 3.0176
16-Δ9,14ω2,7 = 1.4958
17-Δ9,12ω5,8 = 1.5192 + 1.5314 + 1.5297 + 1.4984 = 6.0787
18-Δ5,8ω10,13 = 1.5278 + 1.5362 + 1.5058 = 4.5698
18-Δ5,9ω9,13 = 1.5205 + 1.5279 + 1.5280 + 1.5272 + 1.5263 + 1.5205 + 1.5249 + 1.4913 = 12.1666
18-Δ8,9ω9,10 = 1.5217 + 1.5300 + 1.5315 + 1.5309 + 1.5309 + 1.5284 + 1.5265 + 1.4999 = 12.1998
18-Δ9,10ω8,9 = 1.5222 + 1.5305 + 1.5331 + 1.5324 + 1.5351 + 1.5322 + 1.5007 = 10.6862
18-Δ9,11ω7,9 = 1.5211 + 1.5283 + 1.5307 + 1.5282 + 1.5305 + 1.5028 = 9.1416
18-Δ9,12ω6,9 = 1.5198 + 1.5284 + 1.5266 + 1.5285 + 1.5020 = 7.6053
18-Δ9,13ω5,9 = 1.5198 + 1.5237 + 1.5275 + 1.4937 = 6.0647
18-Δ9,14ω4,9 = 1.5199 + 1.5256 + 1.4984 = 4.5439
18-Δ9,15ω3,9 = 1.5206 + 1.5006 = 3.0212
18-Δ9,17ω1,9 = 0.0
18-Δ14,17ω1,4 = 0.0
19-Δ10,13ω6,9 = 1.5200 + 1.5270 + 1.5261 + 1.5294 + 1.4992 = 7.6017
20-Δ11,14ω6,9 = 1.5212 + 1.5289 + 1.5278 + 1.5300 + 1.4950 = 7.6029

\(\overline{\Delta \alpha'} = max ... max_\omega + 1\)

\(\overline{\Delta \beta'} = max ... min_\omega\)

\(\overline{\alpha' \omega} = max_\omega + 1 ... min\)

\(\overline{\beta' \omega} = min_\omega ... min\)

\(\overline{\Delta \omega} = max ... min\)

Bond angles

Детали
Таблица 6. Bond angles

Angle

\(\Delta9,12-14:2\) \(\omega2,5-14:2\)

\(\Delta6,9-16:2\) \(\omega7,10-16:2\)

\(\Delta7,10-16:2\) \(\omega6,9-16:2\)

\(\Delta8,10-16:2\) \(\omega6,8-16:2\)

\(\Delta9,12-16:2\) \(\omega4,7-16:2\)

\(\Delta9,13-16:2\) \(\omega3,7-16:2\)

\(\Delta9,14-16:2\) \(\omega2,7-16:2\)

\(\Delta9,12-17:2\) \(\omega5,8-17:2\)

\(\Delta5,9-18:2\) \(\omega9,13-18:2\)

\(\Delta8,9-18:2\) \(\omega9,10-18:2\)

\(\Delta9,10-18:2\) \(\omega8,9-18:2\)

\(\Delta9,11-18:2\) \(\omega7,9-18:2\)

\(\Delta9,12-18:2\) \(\omega6,9-18:2\)

\(\Delta9,13-18:2\) \(\omega5,9-18:2\)

\(\Delta9,14-18:2\) \(\omega4,9-18:2\)

\(\Delta9,15-18:2\) \(\omega3,9-18:2\)

\(\Delta9,17-18:2\) \(\omega1,9-18:2\)

\(\Delta14,17-18:2\) \(\omega1,4-18:2\)

\(\Delta10,13-19:2\) \(\omega6,9-19:2\)

\(\Delta11,14-20:2\) \(\omega6,9-20:2\)

\(\angle 1~2~3\)

127.061

111.310

110.320

111.522

111.620

110.903

127.980

111.656

111.308

111.596

111.626

111.456

111.291

110.996

110.607

111.067

124.033

124.004

111.267

111.487

\(\angle 2~3~4\)

127.850

111.518

112.139

111.042

110.658

126.454

127.231

112.554

111.452

111.702

111.993

111.580

111.140

111.815

111.581

126.485

110.862

110.295

111.309

111.660

\(\angle 3~4~5\)

110.668

110.851

111.775

111.817

126.122

126.257

111.312

112.879

111.197

111.469

111.320

110.984

111.194

108.305

126.943

125.670

111.258

126.336

111.193

111.331

\(\angle 4~5~6\)

125.528

111.558

111.538

110.065

126.428

112.551

112.556

126.186

110.960

111.607

111.965

111.933

110.749

125.830

127.103

113.673

111.241

124.539

110.261

109.592

\(\angle 5~6~7\)

123.805

109.966

125.370

126.946

111.004

111.284

111.093

126.188

110.694

111.117

113.281

110.184

125.725

127.183

112.213

115.223

110.292

111.325

125.252

124.305

\(\angle 6~7~8\)

112.345

125.228

125.820

125.240

125.432

127.157

126.760

110.654

111.479

111.456

112.886

126.948

126.163

110.578

114.779

113.764

112.149

112.579

125.437

124.647

\(\angle 7~8~9\)

112.970

125.726

109.439

125.387

124.841

126.240

126.960

125.567

107.537

110.601

124.297

125.234

111.172

110.191

111.439

109.484

109.218

113.282

110.084

109.462

\(\angle 8~9~10\)

112.933

110.385

125.652

126.985

111.206

109.408

108.716

125.529

125.040

122.787

179.271

125.398

125.481

126.846

127.337

126.196

125.913

112.762

124.761

124.241

\(\angle 9~10~11\)

111.985

125.702

125.530

110.657

111.657

111.524

112.069

113.803

126.935

174.587

124.187

127.411

125.515

125.448

126.808

127.019

125.898

111.948

124.393

123.533

\(\angle 10~11~12\)

110.387

125.074

111.287

112.024

110.664

110.310

110.260

112.892

109.994

122.581

111.429

110.129

113.816

108.336

108.450

109.663

109.231

111.724

112.756

111.789

\(\angle 11~12~13\)

111.903

110.128

111.899

111.164

111.742

111.348

111.562

111.015

109.835

110.624

111.734

111.661

112.948

111.487

111.422

112.115

112.232

110.330

112.705

112.040

\(\angle 12~13~14\)

110.986

111.186

111.637

111.314

110.805

110.569

110.917

110.738

127.178

111.549

111.726

111.195

110.917

110.466

110.049

110.431

110.088

110.891

110.961

110.897

\(\angle 13~14~15\)

111.648

110.473

111.738

111.870

111.671

111.598

110.873

125.451

111.215

111.955

111.517

110.703

111.112

111.200

111.669

111.755

111.402

110.591

110.717

\(\angle 14~15~16\)

111.054

111.158

111.155

111.317

111.087

111.050

111.337

109.685

111.093

111.441

111.181

110.948

110.958

110.610

110.717

110.811

110.689

111.220

111.111

\(\angle 15~16~17\)

110.952

112.912

112.283

112.813

111.802

111.353

112.029

111.342

111.651

111.488

111.887

110.936

111.370

\(\angle 16~17~18\)

111.389

111.059

111.012

111.166

111.052

110.886

111.001

111.120

111.218

110.891

111.777

111.301

\(\angle 17~18~19\)

111.120

112.381

\(\angle 18~19~20\)

111.287

Torsion angles

Таблица 7. Torsion angles

ID

\(\angle 1~2~3~4\)

\(\angle 2~3~4~5\)

\(\angle 3~4~5~6\)

\(\angle 4~5~6~7\)

\(\angle 5~6~7~8\)

\(\angle 6~7~8~9\)

\(\angle 7~8~9~10\)

\(\angle 8~9~10~11\)

\(\angle 9~10~11~12\)

\(\angle 10~11~12~13\)

\(\angle 11~12~13~14\)

\(\angle 12~13~14~15\)

\(\angle 13~14~15~16\)

\(\angle 14~15~16~17\)

\(\angle 15~16~17~18\)

\(\angle 16~17~18~19\)

\(\angle 17~18~19~20\)

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

-0.081

118.569

94.671

-0.751

-178.107

-179.739

61.510

178.315

178.859

179.932

178.896

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

-179.871

178.983

-179.296

-178.200

91.097

0.365

123.757

123.637

0.496

90.341

-178.043

179.997

177.515

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

-179.301

178.869

62.271

86.290

2.364

123.852

124.222

2.613

86.296

62.475

179.727

-179.874

178.042

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

179.717

178.955

-179.844

91.008

4.687

-150.309

6.872

147.394

-179.268

-178.627

179.676

179.284

178.561

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

-179.238

90.583

-0.334

120.558

152.373

2.117

-178.251

-178.438

-179.970

-179.954

-179.959

179.416

178.238

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

122.348

-2.412

-172.482

63.686

122.624

5.317

151.397

-178.229

-179.349

179.886

-179.981

179.498

177.831

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

0.238

120.318

-177.456

61.436

91.580

4.251

122.634

-177.278

-179.513

179.820

179.882

179.092

178.688

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

178.685

60.563

88.219

-0.251

124.453

127.823

2.541

64.875

56.638

-174.853

-179.100

178.807

-179.658

178.404

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

-179.791

179.547

-179.709

179.342

-179.218

-179.014

90.700

7.319

120.718

64.825

119.499

7.675

88.745

59.688

178.071

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

-179.925

179.689

-179.833

179.664

179.798

-178.260

91.172

36.981

40.428

91.867

-178.559

179.815

179.491

179.452

178.072

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

-179.847

179.646

179.343

179.536

61.704

-119.262

-96.117

-49.629

89.324

-179.480

179.670

179.890

179.995

179.368

178.227

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

-179.921

179.237

179.400

-179.706

92.001

3.837

-146.114

5.560

120.288

-179.054

-179.716

179.781

-179.977

179.103

178.239

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

179.102

-178.910

-179.030

90.609

-1.429

124.939

128.365

2.559

64.847

57.008

-174.839

-178.777

178.817

-179.832

178.400

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

-179.862

179.545

91.263

5.492

120.173

62.636

119.011

9.179

150.222

-177.879

-179.588

179.732

-179.917

179.208

178.335

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

179.768

-113.224

2.681

122.358

60.940

60.620

124.355

5.526

121.904

-176.042

-178.926

179.283

-179.751

178.829

178.854

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

122.585

-0.697

-173.419

60.049

62.343

-175.704

94.471

1.446

123.632

-177.018

-179.234

179.759

179.956

179.203

178.722

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

119.787

179.881

-179.600

179.625

179.593

-178.193

97.773

0.721

97.582

-178.099

179.657

179.561

-179.974

178.801

178.872

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

118.998

121.215

1.928

179.924

-179.837

61.663

179.518

61.117

179.733

178.683

-179.465

-179.744

179.728

179.470

178.001

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

179.374

-179.409

-179.670

91.024

-0.457

123.529

124.960

4.938

63.131

56.841

-176.050

-178.867

179.255

-179.453

178.964

178.434

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

179.569

-179.933

179.940

91.807

0.313

122.732

122.078

6.603

61.370

57.466

-176.874

-179.107

179.391

-179.454

179.868

179.162

177.80

Детали
Таблица 8. Torsion angles

Angle

\(\Delta9,12-14:2 \atop \omega2,5-14:2\)

\(\Delta6,9-16:2 \atop \omega7,10-16:2\)

\(\Delta7,10-16:2 \atop \omega6,9-16:2\)

\(\Delta8,10-16:2 \atop \omega6,8-16:2\)

\(\Delta9,12-16:2 \atop \omega4,7-16:2\)

\(\Delta9,13-16:2 \atop \omega3,7-16:2\)

\(\Delta9,14-16:2 \atop \omega2,7-16:2\)

\(\Delta9,12-17:2 \atop \omega5,8-17:2\)

\(\Delta5,9-18:2 \atop \omega9,13-18:2\)

\(\Delta8,9-18:2 \atop \omega9,10-18:2\)

\(\Delta9,10-18:2 \atop \omega8,9-18:2\)

\(\Delta9,11-18:2 \atop \omega7,9-18:2\)

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

\(\Delta9,14-18:2 \atop \omega4,9-18:2\)

\(\Delta9,15-18:2 \atop \omega3,9-18:2\)

\(\Delta9,17-18:2 \atop \omega1,9-18:2\)

\(\Delta14,17-18:2 \atop \omega1,4-18:2\)

\(\Delta10,13-19:2 \atop \omega6,9-19:2\)

\(\Delta11,14-20:2 \atop \omega6,9-20:2\)

\(\angle 1~2~3~4\)

-0.081

-179.871

-179.301

179.717

-179.238

122.348

0.238

178.685

-179.791

-179.925

-179.847

-179.921

179.102

-179.862

179.768

122.585

119.787

118.998

179.374

179.569

\(\angle 2~3~4~5\)

118.569

178.983

178.869

178.955

90.583

-2.412

120.318

60.563

179.547

179.689

179.646

179.237

-178.910

179.545

-113.224

-0.697

179.881

121.215

-179.409

-179.933

\(\angle 3~4~5~6\)

94.671

-179.296

62.271

-179.844

-0.334

-172.482

-177.456

88.219

-179.709

-179.833

179.343

179.400

-179.030

91.263

2.681

-173.419

-179.600

1.928

-179.670

179.940

\(\angle 4~5~6~7\)

-0.751

-178.200

86.290

91.008

120.558

63.686

61.436

-0.251

179.342

179.664

179.536

-179.706

90.609

5.492

122.358

60.049

179.625

179.924

91.024

91.807

\(\angle 5~6~7~8\)

-178.107

91.097

2.364

4.687

152.373

122.624

91.580

124.453

-179.218

179.798

61.704

92.001

-1.429

120.173

60.940

62.343

179.593

-179.837

-0.457

0.313

\(\angle 6~7~8~9\)

-179.739

0.365

123.852

-150.309

2.117

5.317

4.251

127.823

-179.014

-178.260

-119.262

3.837

124.939

62.636

60.620

-175.704

-178.193

61.663

123.529

122.732

\(\angle 7~8~9~10\)

61.510

123.757

124.222

6.872

-178.251

151.397

122.634

2.541

90.700

91.172

-96.117

-146.114

128.365

119.011

124.355

94.471

97.773

179.518

124.960

122.078

\(\angle 8~9~10~11\)

178.315

123.637

2.613

147.394

-178.438

-178.229

-177.278

64.875

7.319

36.981

-49.629

5.560

2.559

9.179

5.526

1.446

0.721

61.117

4.938

6.603

\(\angle 9~10~11~12\)

178.859

0.496

86.296

-179.268

-179.970

-179.349

-179.513

56.638

120.718

40.428

89.324

120.288

64.847

150.222

121.904

123.632

97.582

179.733

63.131

61.370

\(\angle 10~11~12~13\)

179.932

90.341

62.475

-178.627

-179.954

179.886

179.820

-174.853

64.825

91.867

-179.480

-179.054

57.008

-177.879

-176.042

-177.018

-178.099

178.683

56.841

57.466

\(\angle 11~12~13~14\)

178.896

-178.043

179.727

179.676

-179.959

-179.981

179.882

-179.100

119.499

-178.559

179.670

-179.716

-174.839

-179.588

-178.926

-179.234

179.657

-179.465

-176.050

-176.874

\(\angle 12~13~14~15\)

179.997

-179.874

179.284

179.416

179.498

179.092

178.807

7.675

179.815

179.890

179.781

-178.777

179.732

179.283

179.759

179.561

-179.744

-178.867

-179.107

\(\angle 13~14~15~16\)

177.515

178.042

178.561

178.238

177.831

178.688

-179.658

88.745

179.491

179.995

-179.977

178.817

-179.917

-179.751

179.956

-179.974

179.728

179.255

179.391

\(\angle 14~15~16~17\)

178.404

59.688

179.452

179.368

179.103

-179.832

179.208

178.829

179.203

178.801

179.470

-179.453

-179.454

\(\angle 15~16~17~18\)

178.071

178.072

178.227

178.239

178.400

178.335

178.854

178.722

178.872

178.001

178.964

179.868

\(\angle 16~17~18~19\)

178.434

179.162

\(\angle 17~18~19~20\)

177.804

Report files

  • \(\Delta9,12-14:2 \atop \omega2,5-14:2\)

  • \(\Delta6,9-16:2 \atop \omega7,10-16:2\)

  • \(\Delta7,10-16:2 \atop \omega6,9-16:2\)

  • \(\Delta8,10-16:2 \atop \omega6,8-16:2\)

  • \(\Delta9,12-16:2 \atop \omega4,7-16:2\)

  • \(\Delta9,13-16:2 \atop \omega3,7-16:2\)

  • \(\Delta9,14-16:2 \atop \omega2,7-16:2\)

  • \(\Delta9,12-17:2 \atop \omega5,8-17:2\)

  • \(\Delta5,9-18:2 \atop \omega9,13-18:2\)

  • \(\Delta8,9-18:2 \atop \omega9,10-18:2\)

  • \(\Delta9,10-18:2 \atop \omega8,9-18:2\)

  • \(\Delta9,11-18:2 \atop \omega7,9-18:2\)

  • \(\Delta9,12-18:2 \atop \omega6,9-18:2\)

  • \(\Delta9,13-18:2 \atop \omega5,9-18:2\)

  • \(\Delta9,14-18:2 \atop \omega4,9-18:2\)

  • \(\Delta9,15-18:2 \atop \omega3,9-18:2\)

  • \(\Delta9,17-18:2 \atop \omega1,9-18:2\)

  • \(\Delta14,17-18:2 \atop \omega1,4-18:2\)

  • \(\Delta10,13-19:2 \atop \omega6,9-19:2\)

  • \(\Delta11,14-20:2 \atop \omega6,9-20:2\)

Temp

\(\Delta9,12-18:2 \atop \omega6,9-18:2\)

Детали
Таблица 9. Repeats

179.594

-179.726

-179.856

91.135

0.588

122.679

122.462

5.519

61.664

57.285

-176.595

-179.027

179.175

179.950

177.716

-26.856

154.950

178.992

-178.863

-178.665

90.590

-1.574

125.103

128.408

2.490

64.987

57.023

-174.758

-178.871

178.948

-179.884

178.276

-24.997

157.332

179.329

-179.605

-179.753

91.893

-0.213

123.426

123.134

5.369

61.780

57.709

-176.501

-179.115

179.036

179.813

178.234

-27.407

154.875

179.474

-179.405

-179.406

90.513

-0.086

122.755

123.488

5.046

62.136

57.537

-176.192

-179.251

179.061

179.936

177.850

3.728

-176.288

179.538

-179.505

-179.450

91.029

-0.062

123.397

123.733

5.118

62.266

57.528

-176.195

-179.156

179.084

179.719

177.893

-25.475

156.163

179.354

-179.269

-179.358

90.752

-1.073

124.078

125.735

3.801

63.536

57.135

-175.168

-179.064

178.807

-179.733

177.868

-26.426

155.867

179.516

-179.955

-179.486

91.433

0.278

122.908

122.533

5.404

61.511

57.570

-176.878

-179.208

179.183

179.755

178.233

-27.735

155.015

179.253

-179.547

179.952

90.537

-0.489

122.956

123.894

4.941

62.360

57.246

-175.916

-178.880

178.855

179.641

178.367

-26.935

155.281

179.515

-179.580

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-178.924

179.042

-179.788

177.642

3.848

-176.301

179.447

-179.374

-179.881

91.695

-0.179

123.777

123.977

4.773

62.295

57.331

-175.821

-179.050

179.041

179.784

177.901

-25.631

156.564

179.061

-178.745

-178.709

90.593

-1.443

125.144

127.786

2.528

65.007

56.903

-174.657

-178.837

178.886

-179.646

178.643

-25.511

156.350

179.388

-179.035

-179.425

91.097

-0.794

124.304

125.630

4.074

63.150

57.204

-175.605

-178.926

178.955

-179.865

178.104

-27.146

154.458

179.720

-179.853

-179.046

90.623

0.995

122.374

121.904

6.051

60.818

57.886

-177.064

-179.082

179.189

179.423

178.275

2.330

-177.969

\(\Delta9,13-18:2 \atop \omega5,9-18:2\)

  • 179.52242 ± 0.55951546823293

  • 179.33906 ± 0.47213901436853

  • 92.29641 ± 1.4039203054808

  • 3.73469 ± 1.3684149106085

  • 126.75495 ± 7.5411047610862

  • 61.94911 ± 4.6493608138836

  • 107.79739 ± 51.254078613936

  • 5.89162 ± 1.2815510235096

  • 150.63788 ± 5.4516919980883


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