OCTAMER
CEB (0,-10,4) CEB (0,-10,4)Energy
(kcal/mol) vdW electr hbond total vdW electr hbond total
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
Total
intra-Total
inter-Total total
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
304.958
-395.949
-90.990
-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
-897.855
-22.313
-920.170
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
-4.051
-1.239
-5.289
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
111.370
-419.500
-308.130
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
309.042
-428.068
-119.026
-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
-929.575
41.195
-888.380
-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
-3.316
-0.056
-3.369
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
85.875
-386.928
-301.053
OCTAMER CEB (0,-10,4) OCTAMER
TRANSFORM
CEB (0,-10,4)
OCTAMER Tx [Å] Rz [deg] Tz [Å] Tz [Å] Rz [deg] Tx [Å]
EB 1 EB 2 EB 3 EB 4 EB 5 EB 6 EB 7 EB 8
0.456 0.344 2.247 2.134 0.927 2.301 0.472 1.278
0.957
-20.641 -16.370 -14.253 -13.474 -5.488 -11.405
-9.631
-12.205
3.577 3.617 3.159 3.538 3.034 3.757 3.496
3.452
EB1 – EB2 EB2 – EB3 EB3 – EB4 EB4 – EB5 EB5 – EB6 EB6 – EB7 EB7 – EB8
Mean
3.575 3.411 3.360 3.500 3.382 3.519 3.540
3.470
-7.505 -5.711 -3.562 -7.947 -17.772 -13.680 -12.007
-9.741
0.539 0.428 0.817 0.585 0.679 0.993 0.540 1.099
0.710
EB 1 EB 2 EB 3 EB 4 EB 5 EB 6 EB 7 EB 8
