LJF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	C10	doub	1.29Å	1.48Å
C10	H10	sing	1.08Å	1.08Å
C10	H10A	sing	1.08Å	1.08Å
C1	N4	sing	1.37Å	1.34Å
N2	C1	doub	1.33Å	1.35Å	Aromatic
C1	N1	sing	1.33Å	1.36Å	Aromatic
C2	N1	doub	1.33Å	1.35Å	Aromatic
C4	N2	sing	1.32Å	1.33Å	Aromatic
C4	C3	doub	1.39Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
F1	C3	sing	1.35Å	1.35Å
C3	C2	sing	1.40Å	1.40Å	Aromatic
C2	C5	sing	1.48Å	1.41Å	Aromatic
C9	C5	doub	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.40Å	1.40Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C8	C7	sing	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
N3	C8	doub	1.32Å	1.33Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	N3	sing	1.32Å	1.35Å	Aromatic
O1	C9	sing	1.36Å	1.37Å
C11	O1	sing	1.36Å	1.37Å
C12	C11	doub	1.39Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C14	C15	sing	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C13	C12	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C13	doub	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
N5	C14	sing	1.40Å	1.34Å
C17	N5	sing	1.35Å	1.34Å
N5	HN5	sing	0.97Å	1.00Å
C18	C17	sing	1.47Å	1.55Å
C17	O2	doub	1.22Å	1.23Å
C23	C18	doub	1.40Å	1.40Å	Aromatic
C19	C18	sing	1.40Å	1.40Å	Aromatic
C22	C23	sing	1.38Å	1.39Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C21	C22	doub	1.39Å	1.39Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C21	C20	sing	1.38Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C20	C19	doub	1.39Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C19	N6	sing	1.39Å	1.34Å
N6	C24	sing	1.40Å	1.34Å
N6	HN6	sing	0.97Å	1.00Å
C29	C24	doub	1.39Å	1.40Å	Aromatic
C24	C25	sing	1.39Å	1.40Å	Aromatic
C25	C26	doub	1.38Å	1.40Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C27	C26	sing	1.38Å	1.40Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
C28	C27	doub	1.38Å	1.40Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C29	C28	sing	1.38Å	1.40Å	Aromatic
C28	H28	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C10	H10	120.0°	120.0°
N4	C10	H10A	120.0°	120.0°
C10	N4	C1	122.3°	120.0°
H10	C10	H10A	120.0°	120.0°
N4	C1	N2	118.2°	119.2°
N4	C1	N1	120.9°	119.1°
N2	C1	N1	120.9°	121.7°
C1	N2	C4	120.7°	121.0°
C1	N1	C2	121.0°	120.6°
N1	C2	C3	117.9°	118.9°
N1	C2	C5	119.8°	120.5°
N2	C4	C3	119.8°	119.3°
N2	C4	H4	120.1°	120.4°
C3	C4	H4	120.1°	120.4°
C4	C3	F1	119.4°	120.8°
C4	C3	C2	119.7°	118.5°
F1	C3	C2	120.9°	120.7°
C3	C2	C5	122.3°	120.6°
C2	C5	C9	123.8°	120.6°
C2	C5	C6	117.7°	120.5°
C9	C5	C6	118.5°	118.8°
C5	C9	N3	119.9°	120.5°
C5	C9	O1	120.5°	119.8°
C5	C6	C7	119.6°	118.3°
C5	C6	H6	120.2°	120.8°
C7	C6	H6	120.2°	120.9°
C6	C7	C8	119.3°	119.5°
C6	C7	H7	120.4°	120.3°
C8	C7	H7	120.3°	120.2°
C7	C8	N3	120.6°	121.1°
C7	C8	H8	119.7°	119.5°
N3	C8	H8	119.7°	119.4°
C8	N3	C9	122.1°	121.7°
N3	C9	O1	119.6°	119.7°
C9	O1	C11	125.3°	118.0°
O1	C11	C12	122.8°	120.0°
O1	C11	C16	118.2°	120.0°
C12	C11	C16	118.9°	120.0°
C11	C12	C13	119.8°	120.0°
C11	C12	H12	120.1°	120.0°
C11	C16	C15	121.1°	120.0°
C11	C16	H16	119.4°	120.0°
C15	C16	H16	119.5°	120.0°
C16	C15	C14	120.3°	120.0°
C16	C15	H15	119.8°	120.0°
C14	C15	H15	119.9°	120.0°
C15	C14	C13	118.2°	119.9°
C15	C14	N5	121.7°	120.0°
C13	C12	H12	120.1°	120.0°
C12	C13	C14	121.6°	120.0°
C12	C13	H13	119.2°	120.0°
C14	C13	H13	119.2°	120.0°
C13	C14	N5	120.0°	120.0°
C14	N5	C17	124.7°	120.0°
C14	N5	HN5	117.6°	120.0°
C17	N5	HN5	117.6°	120.0°
N5	C17	C18	116.3°	120.0°
N5	C17	O2	123.4°	120.0°
C18	C17	O2	120.3°	120.0°
C17	C18	C23	118.0°	120.2°
C17	C18	C19	123.5°	120.2°
C23	C18	C19	118.5°	119.6°
C18	C23	C22	121.4°	119.9°
C18	C23	H23	119.3°	120.1°
C18	C19	C20	119.6°	119.6°
C18	C19	N6	120.3°	120.2°
C22	C23	H23	119.3°	120.0°
C23	C22	C21	120.0°	120.3°
C23	C22	H22	120.0°	119.9°
C21	C22	H22	120.0°	119.8°
C22	C21	C20	119.1°	120.4°
C22	C21	H21	120.5°	119.8°
C20	C21	H21	120.5°	119.8°
C21	C20	C19	121.4°	120.1°
C21	C20	H20	119.3°	120.0°
C19	C20	H20	119.3°	119.9°
C20	C19	N6	120.1°	120.2°
C19	N6	C24	125.0°	120.0°
C19	N6	HN6	117.5°	120.0°
C24	N6	HN6	117.5°	120.0°
N6	C24	C29	122.0°	120.1°
N6	C24	C25	118.8°	120.1°
C29	C24	C25	119.2°	119.8°
C24	C29	C28	120.7°	119.9°
C24	C29	H29	119.6°	120.0°
C24	C25	C26	120.5°	119.9°
C24	C25	H25	119.8°	120.0°
C26	C25	H25	119.8°	120.0°
C25	C26	C27	120.0°	120.1°
C25	C26	H26	120.0°	120.0°
C27	C26	H26	120.0°	120.0°
C26	C27	C28	120.1°	120.2°
C26	C27	H27	119.9°	119.9°
C28	C27	H27	119.9°	119.9°
C27	C28	C29	119.6°	120.0°
C27	C28	H28	120.2°	120.0°
C29	C28	H28	120.2°	120.0°
C28	C29	H29	119.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C10	H10	H10A	179.9°	179.7°
C10	N4	C1	N2	157.3°	0.3°
C10	N4	C1	N1	23.0°	180.0°
H10	C10	N4	C1	0.0°	0.0°
H10A	C10	N4	C1	180.0°	179.7°
N4	C1	N2	N1	179.7°	179.7°
N4	C1	N1	C2	179.6°	180.0°
N4	C1	N2	C4	179.8°	179.9°
N2	C1	N1	C2	0.1°	0.3°
C1	N2	C4	C3	0.0°	0.1°
C1	N2	C4	H4	180.0°	180.0°
N1	C1	N2	C4	0.1°	0.3°
C1	N1	C2	C3	0.4°	0.1°
C1	N1	C2	C5	179.2°	179.7°
N1	C2	C3	C4	0.5°	0.2°
N1	C2	C3	F1	179.7°	179.9°
N1	C2	C3	C5	178.8°	179.8°
N1	C2	C5	C9	126.0°	41.0°
N1	C2	C5	C6	54.5°	138.7°
N2	C4	C3	H4	180.0°	179.9°
N2	C4	C3	F1	179.9°	180.0°
N2	C4	C3	C2	0.3°	0.3°
C4	C3	F1	C2	179.8°	179.7°
C4	C3	C2	C5	179.3°	180.0°
H4	C4	C3	F1	0.1°	0.1°
H4	C4	C3	C2	179.8°	179.8°
F1	C3	C2	C5	0.9°	0.3°
C3	C2	C5	C9	55.3°	139.2°
C3	C2	C5	C6	124.3°	41.1°
C2	C5	C9	C6	179.5°	179.7°
C2	C5	C6	C7	179.6°	180.0°
C2	C5	C6	H6	0.4°	0.1°
C2	C5	C9	N3	179.2°	179.8°
C2	C5	C9	O1	1.6°	0.1°
C9	C5	C6	C7	0.9°	0.3°
C9	C5	C6	H6	179.2°	179.8°
C5	C9	N3	C8	1.2°	0.5°
C5	C9	N3	O1	177.6°	179.7°
C5	C9	O1	C11	128.3°	175.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.5°	0.0°
C5	C6	C7	H7	179.5°	180.0°
C6	C5	C9	N3	1.2°	0.6°
C6	C5	C9	O1	178.8°	179.7°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	N3	0.4°	0.0°
C6	C7	C8	H8	179.6°	180.0°
H6	C6	C7	C8	179.6°	179.9°
H6	C6	C7	H7	0.4°	0.1°
C7	C8	N3	H8	180.0°	179.9°
C7	C8	N3	C9	0.8°	0.2°
H7	C7	C8	N3	179.6°	180.0°
H7	C7	C8	H8	0.4°	0.0°
C8	N3	C9	O1	178.8°	179.8°
H8	C8	N3	C9	179.2°	179.7°
N3	C9	O1	C11	54.1°	5.3°
C9	O1	C11	C12	35.6°	105.2°
C9	O1	C11	C16	146.6°	75.1°
O1	C11	C12	C16	177.8°	179.7°
O1	C11	C16	C15	178.6°	180.0°
O1	C11	C16	H16	1.4°	0.0°
O1	C11	C12	C13	178.4°	180.0°
O1	C11	C12	H12	1.6°	0.0°
C12	C11	C16	C15	0.7°	0.2°
C12	C11	C16	H16	179.3°	179.8°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.8°	0.1°
C11	C12	C13	H13	179.2°	180.0°
C11	C16	C15	H16	180.0°	180.0°
C11	C16	C15	C14	0.6°	0.0°
C11	C16	C15	H15	179.4°	179.9°
C16	C11	C12	C13	0.6°	0.2°
C16	C11	C12	H12	179.4°	179.7°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	1.9°	0.3°
C16	C15	C14	N5	178.1°	179.9°
H16	C16	C15	C14	179.4°	180.0°
H16	C16	C15	H15	0.6°	0.1°
C15	C14	C13	C12	2.1°	0.3°
C15	C14	C13	N5	176.2°	179.8°
C15	C14	C13	H13	177.9°	179.8°
C15	C14	N5	C17	136.3°	153.8°
C15	C14	N5	HN5	43.6°	26.3°
H15	C15	C14	C13	178.1°	179.8°
H15	C15	C14	N5	1.9°	0.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	N5	178.3°	179.9°
H12	C12	C13	C14	179.2°	180.0°
H12	C12	C13	H13	0.8°	0.1°
C13	C14	N5	C17	47.6°	26.5°
C13	C14	N5	HN5	132.5°	153.5°
H13	C13	C14	N5	1.7°	0.0°
C14	N5	C17	HN5	180.0°	180.0°
C14	N5	C17	C18	176.3°	173.9°
C14	N5	C17	O2	1.8°	6.1°
N5	C17	C18	O2	178.2°	179.9°
N5	C17	C18	C23	35.5°	5.4°
N5	C17	C18	C19	147.1°	174.8°
HN5	N5	C17	C18	3.7°	6.1°
HN5	N5	C17	O2	178.1°	174.0°
C17	C18	C23	C19	177.6°	179.8°
C17	C18	C23	C22	178.9°	180.0°
C17	C18	C23	H23	1.1°	0.1°
C17	C18	C19	C20	178.7°	179.7°
C17	C18	C19	N6	2.0°	0.2°
O2	C17	C18	C23	142.7°	174.6°
O2	C17	C18	C19	34.7°	5.2°
C18	C23	C22	H23	180.0°	179.9°
C18	C23	C22	C21	0.7°	0.1°
C18	C23	C22	H22	179.3°	179.9°
C23	C18	C19	C20	1.2°	0.5°
C23	C18	C19	N6	179.5°	180.0°
C19	C18	C23	C22	1.3°	0.2°
C19	C18	C23	H23	178.7°	179.7°
C18	C19	C20	C21	0.6°	0.6°
C18	C19	C20	N6	179.3°	179.4°
C18	C19	C20	H20	179.4°	179.7°
C18	C19	N6	C24	164.9°	75.0°
C18	C19	N6	HN6	15.2°	105.0°
C23	C22	C21	H22	180.0°	180.0°
C23	C22	C21	C20	0.0°	0.0°
C23	C22	C21	H21	180.0°	179.9°
H23	C23	C22	C21	179.3°	180.0°
H23	C23	C22	H22	0.7°	0.0°
C22	C21	C20	H21	180.0°	179.9°
C22	C21	C20	C19	0.0°	0.3°
C22	C21	C20	H20	179.9°	180.0°
H22	C22	C21	C20	180.0°	180.0°
H22	C22	C21	H21	0.0°	0.1°
C21	C20	C19	H20	180.0°	179.7°
C21	C20	C19	N6	179.9°	180.0°
H21	C21	C20	C19	180.0°	179.8°
H21	C21	C20	H20	0.1°	0.0°
C20	C19	N6	C24	14.5°	104.4°
C20	C19	N6	HN6	165.5°	75.6°
H20	C20	C19	N6	0.1°	0.3°
C19	N6	C24	HN6	180.0°	180.0°
C19	N6	C24	C29	35.5°	4.9°
C19	N6	C24	C25	145.6°	174.8°
N6	C24	C29	C25	178.9°	179.7°
N6	C24	C25	C26	179.9°	179.9°
N6	C24	C25	H25	0.1°	0.1°
N6	C24	C29	C28	180.0°	179.8°
N6	C24	C29	H29	0.0°	0.1°
HN6	N6	C24	C29	144.5°	175.1°
HN6	N6	C24	C25	34.4°	5.2°
C29	C24	C25	C26	1.0°	0.3°
C29	C24	C25	H25	179.0°	179.7°
C24	C29	C28	C27	0.7°	0.6°
C24	C29	C28	H29	180.0°	179.7°
C24	C29	C28	H28	179.3°	179.6°
C24	C25	C26	H25	180.0°	180.0°
C24	C25	C26	C27	0.4°	0.0°
C24	C25	C26	H26	179.6°	180.0°
C25	C24	C29	C28	1.2°	0.6°
C25	C24	C29	H29	178.9°	179.8°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	0.0°	0.0°
C25	C26	C27	H27	180.0°	180.0°
H25	C25	C26	C27	179.6°	180.0°
H25	C25	C26	H26	0.4°	0.0°
C26	C27	C28	H27	180.0°	180.0°
C26	C27	C28	C29	0.1°	0.3°
C26	C27	C28	H28	179.9°	179.9°
H26	C26	C27	C28	180.0°	180.0°
H26	C26	C27	H27	0.0°	0.0°
C27	C28	C29	H28	180.0°	179.8°
C27	C28	C29	H29	179.3°	179.7°
H27	C27	C28	C29	179.9°	179.7°
H27	C27	C28	H28	0.1°	0.0°
H28	C28	C29	H29	0.7°	0.0°

Definition date:	2010-08-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3O51