D05

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N8	C7	sing	1.36Å	1.37Å	Aromatic
N8	C9	sing	1.35Å	1.36Å	Aromatic
N8	HN8	sing	0.97Å	1.02Å
C7	N6	doub	1.30Å	1.35Å	Aromatic
C7	C20	sing	1.51Å	1.53Å
N6	C5	sing	1.34Å	1.36Å	Aromatic
C5	C4	doub	1.40Å	1.42Å	Aromatic
C5	N1	sing	1.36Å	1.39Å	Aromatic
C4	C9	sing	1.46Å	1.39Å	Aromatic
C4	C3	sing	1.41Å	1.46Å	Aromatic
C9	O9	doub	1.22Å	1.23Å
N1	N2	sing	1.40Å	1.38Å	Aromatic
N1	C11	sing	1.40Å	1.44Å	Aromatic
N2	C3	doub	1.31Å	1.35Å	Aromatic
C3	C1	sing	1.51Å	1.50Å
C11	C16	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.41Å	Aromatic
C16	C15	doub	1.38Å	1.42Å	Aromatic
C16	CL16	sing	1.74Å	1.75Å
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	CL12	sing	1.74Å	1.72Å
C15	C14	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	CL14	sing	1.74Å	1.79Å
C1	C2	sing	1.53Å	1.53Å
C1	H11	sing	1.09Å	1.11Å
C1	H12	sing	1.09Å	1.11Å
C2	H21	sing	1.09Å	1.11Å
C2	H22A	sing	1.09Å	1.12Å
C2	H23A	sing	1.09Å	1.12Å
C20	C21	sing	1.51Å	1.52Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.12Å
C21	C22	doub	1.38Å	1.42Å	Aromatic
C21	C26	sing	1.38Å	1.41Å	Aromatic
C22	C23	sing	1.39Å	1.43Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	C24	doub	1.39Å	1.41Å	Aromatic
C23	O23	sing	1.36Å	1.39Å
C24	C25	sing	1.39Å	1.41Å	Aromatic
C24	O24	sing	1.36Å	1.39Å
C25	C26	doub	1.38Å	1.41Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	H26	sing	1.08Å	1.10Å
O23	H23	sing	0.97Å	0.95Å
O24	H24	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N8	C9	119.0°	120.3°
C7	N8	HN8	120.5°	119.8°
N8	C7	N6	124.3°	123.0°
N8	C7	C20	119.5°	118.5°
C9	N8	HN8	120.4°	119.9°
N8	C9	C4	119.5°	117.5°
N8	C9	O9	121.6°	121.3°
N6	C7	C20	116.1°	118.5°
C7	N6	C5	117.1°	121.9°
C7	C20	C21	114.8°	109.5°
C7	C20	H201	110.3°	109.5°
C7	C20	H202	110.3°	109.5°
N6	C5	C4	121.4°	119.2°
N6	C5	N1	129.2°	134.3°
C4	C5	N1	109.3°	106.6°
C5	C4	C9	118.6°	118.1°
C5	C4	C3	102.6°	107.3°
C5	N1	N2	109.3°	108.3°
C5	N1	C11	125.3°	125.9°
C9	C4	C3	138.8°	134.6°
C4	C9	O9	118.8°	121.3°
C4	C3	N2	110.9°	108.4°
C4	C3	C1	131.8°	125.8°
N2	N1	C11	125.0°	125.8°
N1	N2	C3	107.7°	109.5°
N1	C11	C16	117.8°	120.1°
N1	C11	C12	126.0°	120.0°
N2	C3	C1	117.2°	125.8°
C3	C1	C2	111.0°	109.5°
C3	C1	H11	111.6°	109.5°
C3	C1	H12	111.7°	109.4°
C16	C11	C12	116.1°	119.9°
C11	C16	C15	122.1°	119.9°
C11	C16	CL16	116.9°	120.0°
C11	C12	C13	122.6°	119.9°
C11	C12	CL12	122.5°	120.0°
C15	C16	CL16	121.0°	120.0°
C16	C15	C14	121.1°	120.0°
C16	C15	H15	119.7°	120.0°
C13	C12	CL12	114.9°	120.1°
C12	C13	C14	121.2°	120.1°
C12	C13	H13	119.9°	119.9°
C14	C15	H15	119.1°	120.0°
C15	C14	C13	116.9°	120.2°
C15	C14	CL14	123.4°	119.9°
C14	C13	H13	118.9°	120.0°
C13	C14	CL14	119.7°	119.9°
C2	C1	H11	111.7°	109.5°
C2	C1	H12	111.7°	109.5°
C1	C2	H21	111.0°	109.5°
C1	C2	H22A	111.7°	109.5°
C1	C2	H23A	111.7°	109.5°
H11	C1	H12	98.7°	109.5°
H21	C2	H22A	111.7°	109.5°
H21	C2	H23A	111.7°	109.4°
H22A	C2	H23A	98.7°	109.5°
C21	C20	H201	110.3°	109.5°
C21	C20	H202	110.3°	109.5°
C20	C21	C22	121.3°	120.0°
C20	C21	C26	118.4°	119.9°
H201	C20	H202	99.9°	109.5°
C22	C21	C26	120.2°	120.1°
C21	C22	C23	118.9°	120.0°
C21	C22	H22	120.3°	120.0°
C21	C26	C25	120.9°	120.2°
C21	C26	H26	119.6°	120.0°
C23	C22	H22	120.8°	120.0°
C22	C23	C24	120.1°	119.9°
C22	C23	O23	122.1°	120.1°
C24	C23	O23	117.7°	120.0°
C23	C24	C25	120.6°	119.8°
C23	C24	O24	119.4°	120.1°
C23	O23	H23	122.2°	106.8°
C25	C24	O24	120.0°	120.1°
C24	C25	C26	119.2°	120.0°
C24	C25	H25	120.7°	119.9°
C24	O24	H24	119.4°	106.8°
C26	C25	H25	120.1°	120.1°
C25	C26	H26	119.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	N8	C9	HN8	180.0°	180.0°
N8	C7	N6	C20	177.3°	180.0°
N8	C7	N6	C5	0.8°	0.0°
C7	N8	C9	C4	1.4°	0.2°
C7	N8	C9	O9	178.2°	180.0°
N8	C7	C20	C21	78.6°	180.0°
N8	C7	C20	H201	46.7°	60.0°
N8	C7	C20	H202	156.1°	60.0°
C9	N8	C7	N6	1.6°	0.0°
C9	N8	C7	C20	178.8°	180.0°
N8	C9	C4	C5	0.5°	0.5°
N8	C9	C4	O9	176.9°	179.8°
N8	C9	C4	C3	178.6°	179.6°
HN8	N8	C7	N6	178.4°	180.0°
HN8	N8	C7	C20	1.2°	0.0°
HN8	N8	C9	C4	178.6°	179.8°
HN8	N8	C9	O9	1.8°	0.0°
C7	N6	C5	C4	0.1°	0.3°
C7	N6	C5	N1	177.0°	180.0°
N6	C7	C20	C21	103.9°	0.0°
N6	C7	C20	H201	130.7°	120.0°
N6	C7	C20	H202	21.3°	120.0°
C20	C7	N6	C5	178.2°	180.0°
C7	C20	C21	H201	125.3°	120.0°
C7	C20	C21	H202	125.3°	120.1°
C7	C20	H201	H202	116.1°	120.0°
C7	C20	C21	C22	95.6°	90.3°
C7	C20	C21	C26	83.3°	90.0°
N6	C5	C4	N1	177.6°	179.8°
N6	C5	C4	C9	0.2°	0.5°
N6	C5	C4	C3	179.6°	179.9°
N6	C5	N1	N2	179.4°	179.9°
N6	C5	N1	C11	6.3°	0.0°
C5	C4	C9	C3	179.2°	179.2°
C5	C4	C9	O9	177.5°	179.7°
C4	C5	N1	N2	2.0°	0.2°
C4	C5	N1	C11	171.1°	179.8°
C5	C4	C3	N2	1.4°	0.3°
C5	C4	C3	C1	177.6°	179.8°
N1	C5	C4	C9	177.4°	179.7°
N1	C5	C4	C3	2.0°	0.3°
C5	N1	N2	C11	173.1°	180.0°
C5	N1	N2	C3	1.1°	0.0°
C5	N1	C11	C16	106.9°	140.0°
C5	N1	C11	C12	77.5°	39.7°
C9	C4	C3	N2	177.9°	179.6°
C9	C4	C3	C1	1.7°	0.6°
C3	C4	C9	O9	1.7°	0.6°
C4	C3	N2	N1	0.2°	0.2°
C4	C3	N2	C1	176.8°	179.8°
C4	C3	C1	C2	83.5°	90.2°
C4	C3	C1	H11	41.8°	149.7°
C4	C3	C1	H12	151.3°	29.8°
N1	N2	C3	C1	177.1°	180.0°
N2	N1	C11	C16	65.2°	40.0°
N2	N1	C11	C12	110.5°	140.3°
C11	N1	N2	C3	172.1°	180.0°
N1	C11	C16	C12	176.1°	179.7°
N1	C11	C16	C15	175.3°	180.0°
N1	C11	C16	CL16	8.3°	0.0°
N1	C11	C12	C13	175.2°	179.8°
N1	C11	C12	CL12	5.5°	0.3°
N2	C3	C1	C2	92.5°	90.0°
N2	C3	C1	H11	142.2°	30.0°
N2	C3	C1	H12	32.7°	150.0°
C3	C1	C2	H11	125.2°	120.1°
C3	C1	C2	H12	125.3°	120.0°
C3	C1	H11	H12	117.6°	120.0°
C3	C1	C2	H21	180.0°	60.0°
C3	C1	C2	H22A	54.7°	59.9°
C3	C1	C2	H23A	54.7°	180.0°
C11	C16	C15	CL16	176.2°	180.0°
C16	C11	C12	C13	0.5°	0.5°
C16	C11	C12	CL12	178.8°	180.0°
C11	C16	C15	C14	0.3°	0.0°
C11	C16	C15	H15	179.7°	179.9°
C12	C11	C16	C15	0.8°	0.3°
C12	C11	C16	CL16	175.6°	179.7°
C11	C12	C13	CL12	179.4°	179.5°
C11	C12	C13	C14	0.3°	0.5°
C11	C12	C13	H13	179.6°	179.7°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.5°	0.0°
C16	C15	C14	CL14	176.9°	180.0°
CL16	C16	C15	C14	175.9°	180.0°
CL16	C16	C15	H15	4.1°	0.1°
C12	C13	C14	C15	0.8°	0.2°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	CL14	176.8°	179.7°
CL12	C12	C13	C14	179.7°	180.0°
CL12	C12	C13	H13	0.3°	0.2°
C15	C14	C13	CL14	177.6°	180.0°
C15	C14	C13	H13	179.1°	180.0°
H15	C15	C14	C13	179.4°	179.9°
H15	C15	C14	CL14	3.1°	0.1°
H13	C13	C14	CL14	3.3°	0.1°
C2	C1	H11	H12	117.6°	120.0°
C1	C2	H21	H22A	125.3°	120.0°
C1	C2	H21	H23A	125.3°	120.0°
C1	C2	H22A	H23A	117.5°	120.1°
H11	C1	C2	H21	54.8°	60.0°
H11	C1	C2	H22A	179.9°	180.0°
H11	C1	C2	H23A	70.5°	59.9°
H12	C1	C2	H21	54.7°	180.0°
H12	C1	C2	H22A	70.6°	60.0°
H12	C1	C2	H23A	180.0°	60.1°
H21	C2	H22A	H23A	117.6°	120.0°
C21	C20	H201	H202	116.1°	120.0°
C20	C21	C22	C26	178.8°	179.7°
C20	C21	C22	C23	176.9°	179.8°
C20	C21	C22	H22	3.2°	0.2°
C20	C21	C26	C25	176.8°	180.0°
C20	C21	C26	H26	3.2°	0.0°
H201	C20	C21	C22	139.1°	149.7°
H201	C20	C21	C26	42.1°	30.0°
H202	C20	C21	C22	29.7°	29.8°
H202	C20	C21	C26	151.5°	150.0°
C21	C22	C23	H22	180.0°	179.5°
C21	C22	C23	C24	0.1°	0.5°
C21	C22	C23	O23	177.9°	179.7°
C22	C21	C26	C25	2.0°	0.2°
C22	C21	C26	H26	178.0°	179.7°
C26	C21	C22	C23	1.9°	0.5°
C26	C21	C22	H22	178.0°	180.0°
C21	C26	C25	C24	0.2°	0.0°
C21	C26	C25	H26	180.0°	180.0°
C21	C26	C25	H25	179.8°	180.0°
C22	C23	C24	O23	178.1°	179.8°
C22	C23	C24	C25	1.6°	0.2°
C22	C23	C24	O24	175.5°	179.8°
C22	C23	O23	H23	180.0°	89.7°
H22	C22	C23	C24	179.8°	180.0°
H22	C22	C23	O23	2.1°	0.2°
C23	C24	C25	O24	177.1°	180.0°
C23	C24	C25	C26	1.6°	0.0°
C23	C24	C25	H25	178.4°	180.0°
C24	C23	O23	H23	2.0°	90.1°
C23	C24	O24	H24	180.0°	90.0°
O23	C23	C24	C25	179.7°	180.0°
O23	C23	C24	O24	2.6°	0.0°
C24	C25	C26	H25	179.9°	180.0°
C24	C25	C26	H26	179.8°	180.0°
C25	C24	O24	H24	2.9°	90.0°
O24	C24	C25	C26	175.5°	180.0°
O24	C24	C25	H25	4.6°	0.0°
H25	C25	C26	H26	0.2°	0.0°

Definition date:	2005-09-28
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	2B54