Project Summary 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE - Bioactive Conformational Ensemble

Dihedrals Table

Dih.	Atom names	Experimental	Type
1	C3'.1-C2'.3-C12.4-C1'.54-3-2-0 C3'.5-C2'.4-C12.3-C1'.1	65.258	Flexible
2	O3'.2-C3'.1-C2'.3-C12.43-2-0-1 O3'.4-C3'.3-C2'.1-C12.2	-166.391	Flexible
3	C2'.3-C12.4-C1'.5-N9.65-4-3-2 C2'.6-C12.5-C1'.4-N9.3	-177.016	Flexible
4	C12.4-C1'.5-N9.6-C4.76-5-4-3 C12.7-C1'.6-N9.5-C4.4	70.753	Flexible
5	C12.4-C1'.5-N9.6-C8.1615-5-4-3 C12.16-C1'.6-N9.5-C8.4	-108.24	Flexible
6	C1'.5-N9.6-C4.7-N3.87-6-5-4 C1'.8-N9.7-C4.6-N3.5	1.379	Rigid
7	C1'.5-N9.6-C4.7-C5.1413-6-5-4 C1'.14-N9.7-C4.6-C5.5	-179.738	Rigid
8	C1'.5-N9.6-C8.16-N7.1514-15-5-4 C1'.15-N9.16-C8.6-N7.5	178.82	Rigid
9	N9.6-C4.7-N3.8-C2.98-7-6-5 N9.9-C4.8-N3.7-C2.6	175.476	Rigid Ring
10	N9.6-C4.7-C5.14-C6.1211-13-6-5 N9.12-C4.14-C5.7-C6.6	-177.963	Rigid Ring
11	N9.6-C4.7-C5.14-N7.1514-13-6-5 N9.15-C4.14-C5.7-N7.6	1.216	Rigid Ring
12	N9.6-C8.16-N7.15-C5.1413-14-15-5 N9.14-C8.15-N7.16-C5.6	1.099	Rigid Ring
13	C4.7-N9.6-C8.16-N7.1514-15-5-6 C4.15-N9.16-C8.6-N7.7	-0.373	Rigid Ring
14	C4.7-N3.8-C2.9-N2.109-8-7-6 C4.10-N3.9-C2.8-N2.7	-179.091	Rigid
15	C4.7-N3.8-C2.9-N1.1110-8-7-6 C4.11-N3.9-C2.8-N1.7	4.877	Rigid Ring
16	C4.7-C5.14-C6.12-N1.1110-11-13-6 C4.11-C5.12-C6.14-N1.7	0.054	Rigid Ring
17	C4.7-C5.14-C6.12-O6.1312-11-13-6 C4.13-C5.12-C6.14-O6.7	-179.664	Rigid
18	C4.7-C5.14-N7.15-C8.1615-14-13-6 C4.16-C5.15-N7.14-C8.7	-1.391	Rigid Ring
19	N3.8-C4.7-N9.6-C8.1615-5-6-7 N3.16-C4.6-N9.7-C8.8	-179.426	Rigid Ring
20	N3.8-C4.7-C5.14-C6.1211-13-6-7 N3.12-C4.14-C5.7-C6.8	0.917	Rigid Ring
21	N3.8-C4.7-C5.14-N7.1514-13-6-7 N3.15-C4.14-C5.7-N7.8	-179.903	Rigid Ring
22	N3.8-C2.9-N2.10-C01.2019-9-8-7 N3.20-C2.10-N2.9-C01.8	3.8	Flexible
23	N3.8-C2.9-N1.11-C6.1211-10-8-7 N3.12-C2.11-N1.9-C6.8	-4.359	Rigid Ring
24	C2.9-N3.8-C4.7-C5.1413-6-7-8 C2.14-N3.7-C4.8-C5.9	-3.2	Rigid Ring
25	C2.9-N2.10-C01.20-C06.1918-19-9-8 C2.19-N2.20-C01.10-C06.9	22.793	Flexible
26	C2.9-N2.10-C01.20-C02.2120-19-9-8 C2.21-N2.20-C01.10-C02.9	-156.963	Flexible
27	C2.9-N1.11-C6.12-O6.1312-11-10-8 C2.13-N1.12-C6.11-O6.9	-178.727	Rigid
28	C2.9-N1.11-C6.12-C5.1413-11-10-8 C2.14-N1.12-C6.11-C5.9	1.528	Rigid Ring
29	N2.10-C2.9-N1.11-C6.1211-10-8-9 N2.12-C2.11-N1.9-C6.10	179.583	Rigid
30	N2.10-C01.20-C06.19-C05.1817-18-19-9 N2.18-C01.19-C06.20-C05.10	179.723	Rigid
31	N2.10-C01.20-C02.21-C03.2221-20-19-9 N2.22-C01.21-C02.20-C03.10	-179.486	Rigid
32	N1.11-C2.9-N2.10-C01.2019-9-8-10 N1.20-C2.10-N2.9-C01.11	-179.837	Flexible
33	N1.11-C6.12-C5.14-N7.1514-13-11-10 N1.15-C6.14-C5.12-N7.11	-178.934	Rigid Ring
34	C6.12-C5.14-N7.15-C8.1615-14-13-11 C6.16-C5.15-N7.14-C8.12	177.685	Rigid Ring
35	O6.13-C6.12-C5.14-N7.1514-13-11-12 O6.15-C6.14-C5.12-N7.13	1.349	Rigid
36	C5.14-C4.7-N9.6-C8.1615-5-6-13 C5.16-C4.6-N9.7-C8.14	-0.544	Rigid Ring
37	C04.17-C05.18-C06.19-C01.2019-18-17-16 C04.20-C05.19-C06.18-C01.17	1.042	Rigid Ring
38	C04.17-C03.22-C02.21-C01.2019-20-21-16 C04.20-C03.21-C02.22-C01.17	-1.489	Rigid Ring
39	C05.18-C04.17-C03.22-C02.2120-21-16-17 C05.21-C04.22-C03.17-C02.18	2.013	Rigid Ring
40	C05.18-C06.19-C01.20-C02.2120-19-18-17 C05.21-C06.20-C01.19-C02.18	-0.527	Rigid Ring
41	C06.19-C05.18-C04.17-C03.2221-16-17-18 C06.22-C05.17-C04.18-C03.19	-1.794	Rigid Ring
42	C06.19-C01.20-C02.21-C03.2221-20-19-18 C06.22-C01.21-C02.20-C03.19	0.753	Rigid Ring

Used for dihedral metric

Dihedrals

Dihedrals Histogram

9-(4-hydroxybutyl)-n2-phenylguanine(BPG) Summary