SuppmatTAB5.doc 30KB Jun 05 2011 09:30:52 PM
CEB (0,-10,4)
OCTAMER
Energy
(kcal/mol)
EB 1
EB1 – EB2
EB 2
EB2 – EB3
EB 3
EB3 – EB4
EB 4
EB4 – EB5
EB 5
EB5 – EB6
EB 6
EB6 – EB7
EB 7
EB7 – EB8
EB 8
vdW
electr
36.718
-57.143
37.962
-52.822
38.665
-48.511
37.568
-54.055
38.264
-49.890
41.273
-52.402
36.968
-54.395
37.539
-115.208
-6.403
-108.292
0.193
-113.275
-3.408
-113.484
-5.965
-104.892
-2.061
-116.117
-0.836
-113.265
0.819
-113.323
Total
intra-
304.958
Total
interTotal
total
OCTAMER
EB 1
EB 2
EB 3
EB 4
EB 5
EB 6
EB 7
EB 8
hbond
CEB (0,-10,4)
total
vdW
electr
hbond
0.625
-0.223
-0.553
-0.341
-0.319
-0.014
-0.615
-0.160
-0.621
-0.040
-0.398
-0.123
-0.426
-0.365
-0.494
12.457
-63.768
17.659
-52.942
13.582
-51.932
10.775
-60.180
21.316
-51.991
11.251
-53.361
9.746
-53.941
14.584
36.732
-56.739
39.679
-56.921
39.977
-57.746
41.597
-55.941
39.277
-56.554
38.202
-57.500
37.451
-56.621
36.129
-108.705
8.358
-117.394
5.828
-122.155
3.838
-117.222
-3.399
-115.499
3.391
-119.395
12.306
-118.625
0.742
-110.579
-0.325
-0.007
-0.315
-0.008
-0.154
-0.006
-0.518
-0.005
-0.428
-0.004
-0.418
-0.010
-0.506
-0.013
-0.651
13.655
-48.389
11.716
-51.101
0.029
-53.914
10.471
-59.344
9.098
-53.168
6.439
-45.204
8.719
-55.892
16.749
-897.855
-4.051
111.370
309.042
-929.575
-3.316
85.875
-395.949
-22.313
-1.239
-419.500
-428.068
41.195
-0.056
-386.928
-90.990
-920.170
-5.289
-308.130
-119.026
-888.380
-3.369
-301.053
CEB (0,-10,4)
OCTAMER
Tx [Å] Rz [deg]
Tz [Å] TRANSFORM
0.456
-20.641
3.577
EB1 – EB2
0.344
-16.370
3.617
EB2 – EB3
2.247
-14.253
3.159
EB3 – EB4
2.134
-13.474
3.538
EB4 – EB5
0.927
-5.488
3.034
EB5 – EB6
2.301
-11.405
3.757
EB6 – EB7
0.472
-9.631
3.496
EB7 – EB8
1.278
CEB (0,-10,4)
Tz [Å] Rz [deg] Tx [Å]
3.575
-7.505
0.539
3.411
-5.711
0.428
3.360
-3.562
0.817
3.500
-7.947
0.585
3.382
-17.772
0.679
3.519
-13.680
0.993
3.540
-12.007
0.540
1.099
0.957
3.470
-12.205
3.452
Mean
-9.741
total
OCTAMER
0.710
Tab. V. Energetic and geometric characteristics of Evans Blue in CEB(0,-10,4) and
CEB(0,-10,4) forms of octamer
EB 1
EB 2
EB 3
EB 4
EB 5
EB 6
EB 7
EB 8
OCTAMER
Energy
(kcal/mol)
EB 1
EB1 – EB2
EB 2
EB2 – EB3
EB 3
EB3 – EB4
EB 4
EB4 – EB5
EB 5
EB5 – EB6
EB 6
EB6 – EB7
EB 7
EB7 – EB8
EB 8
vdW
electr
36.718
-57.143
37.962
-52.822
38.665
-48.511
37.568
-54.055
38.264
-49.890
41.273
-52.402
36.968
-54.395
37.539
-115.208
-6.403
-108.292
0.193
-113.275
-3.408
-113.484
-5.965
-104.892
-2.061
-116.117
-0.836
-113.265
0.819
-113.323
Total
intra-
304.958
Total
interTotal
total
OCTAMER
EB 1
EB 2
EB 3
EB 4
EB 5
EB 6
EB 7
EB 8
hbond
CEB (0,-10,4)
total
vdW
electr
hbond
0.625
-0.223
-0.553
-0.341
-0.319
-0.014
-0.615
-0.160
-0.621
-0.040
-0.398
-0.123
-0.426
-0.365
-0.494
12.457
-63.768
17.659
-52.942
13.582
-51.932
10.775
-60.180
21.316
-51.991
11.251
-53.361
9.746
-53.941
14.584
36.732
-56.739
39.679
-56.921
39.977
-57.746
41.597
-55.941
39.277
-56.554
38.202
-57.500
37.451
-56.621
36.129
-108.705
8.358
-117.394
5.828
-122.155
3.838
-117.222
-3.399
-115.499
3.391
-119.395
12.306
-118.625
0.742
-110.579
-0.325
-0.007
-0.315
-0.008
-0.154
-0.006
-0.518
-0.005
-0.428
-0.004
-0.418
-0.010
-0.506
-0.013
-0.651
13.655
-48.389
11.716
-51.101
0.029
-53.914
10.471
-59.344
9.098
-53.168
6.439
-45.204
8.719
-55.892
16.749
-897.855
-4.051
111.370
309.042
-929.575
-3.316
85.875
-395.949
-22.313
-1.239
-419.500
-428.068
41.195
-0.056
-386.928
-90.990
-920.170
-5.289
-308.130
-119.026
-888.380
-3.369
-301.053
CEB (0,-10,4)
OCTAMER
Tx [Å] Rz [deg]
Tz [Å] TRANSFORM
0.456
-20.641
3.577
EB1 – EB2
0.344
-16.370
3.617
EB2 – EB3
2.247
-14.253
3.159
EB3 – EB4
2.134
-13.474
3.538
EB4 – EB5
0.927
-5.488
3.034
EB5 – EB6
2.301
-11.405
3.757
EB6 – EB7
0.472
-9.631
3.496
EB7 – EB8
1.278
CEB (0,-10,4)
Tz [Å] Rz [deg] Tx [Å]
3.575
-7.505
0.539
3.411
-5.711
0.428
3.360
-3.562
0.817
3.500
-7.947
0.585
3.382
-17.772
0.679
3.519
-13.680
0.993
3.540
-12.007
0.540
1.099
0.957
3.470
-12.205
3.452
Mean
-9.741
total
OCTAMER
0.710
Tab. V. Energetic and geometric characteristics of Evans Blue in CEB(0,-10,4) and
CEB(0,-10,4) forms of octamer
EB 1
EB 2
EB 3
EB 4
EB 5
EB 6
EB 7
EB 8