2J6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	N5	sing	1.32Å	1.32Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
O15	C14	sing	1.36Å	1.36Å
N5	C4	doub	1.32Å	1.34Å	Aromatic
C14	C13	doub	1.39Å	1.40Å	Aromatic
C14	C9	sing	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.40Å	1.40Å	Aromatic
C4	N7	sing	1.39Å	1.38Å
C8	C9	sing	1.51Å	1.49Å
C8	N7	sing	1.47Å	1.47Å
C3	C17	sing	1.48Å	1.49Å
C9	C10	doub	1.38Å	1.38Å	Aromatic
C12	F16	sing	1.35Å	1.34Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C17	N22	doub	1.33Å	1.34Å	Aromatic
C17	N18	sing	1.33Å	1.34Å	Aromatic
N22	C21	sing	1.32Å	1.34Å	Aromatic
N18	C19	doub	1.32Å	1.34Å	Aromatic
C21	C20	doub	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.39Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
N7	H5	sing	0.97Å	1.00Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
O15	H10	sing	0.97Å	0.95Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C6	N5	119.6°	121.1°
C6	C1	C2	120.4°	119.4°
C1	C6	H3	120.2°	119.4°
C6	C1	H4	119.8°	120.3°
C6	N5	C4	122.1°	121.8°
N5	C6	H3	120.2°	119.5°
C1	C2	C3	119.2°	118.4°
C1	C2	H1	120.4°	120.8°
C2	C1	H4	119.8°	120.2°
O15	C14	C13	120.0°	120.0°
O15	C14	C9	119.9°	120.0°
C14	O15	H10	109.5°	114.0°
N5	C4	C3	121.3°	120.4°
N5	C4	N7	121.0°	119.8°
C13	C14	C9	120.1°	119.9°
C14	C13	C12	117.3°	119.9°
C14	C13	H9	121.4°	120.0°
C14	C9	C8	120.3°	120.0°
C14	C9	C10	121.4°	120.0°
C13	C12	F16	119.7°	120.0°
C13	C12	C11	122.3°	120.0°
C12	C13	H9	121.3°	120.0°
C2	C3	C4	117.4°	118.9°
C2	C3	C17	122.0°	120.5°
C3	C2	H1	120.4°	120.9°
C3	C4	N7	117.7°	119.8°
C4	C3	C17	120.5°	120.6°
C4	N7	C8	121.6°	120.0°
C4	N7	H5	106.4°	120.0°
C9	C8	N7	113.5°	109.4°
C8	C9	C10	118.3°	120.0°
C9	C8	H6	108.4°	109.5°
C9	C8	H7	108.5°	109.4°
C8	N7	H5	106.4°	120.0°
N7	C8	H6	108.5°	109.5°
N7	C8	H7	108.4°	109.5°
C3	C17	N22	118.4°	119.2°
C3	C17	N18	120.7°	119.2°
C9	C10	C11	118.8°	120.1°
C9	C10	H2	120.6°	120.0°
F16	C12	C11	118.0°	120.0°
C12	C11	C10	120.1°	120.1°
C12	C11	H8	119.9°	120.0°
C11	C10	H2	120.6°	120.0°
C10	C11	H8	120.0°	119.9°
N22	C17	N18	120.9°	121.5°
C17	N22	C21	120.5°	120.7°
C17	N18	C19	120.7°	120.7°
N22	C21	C20	119.9°	119.2°
N22	C21	H13	120.0°	120.3°
N18	C19	C20	120.0°	119.2°
N18	C19	H11	120.0°	120.4°
C21	C20	C19	117.9°	118.6°
C21	C20	H12	121.1°	120.7°
C20	C21	H13	120.1°	120.4°
C20	C19	H11	120.0°	120.4°
C19	C20	H12	121.0°	120.7°
H6	C8	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C6	N5	H3	180.0°	179.5°
C6	C1	C2	H4	180.0°	180.0°
C1	C6	N5	C4	0.5°	0.8°
C6	C1	C2	C3	1.0°	0.0°
C6	C1	C2	H1	179.0°	179.7°
N5	C6	C1	C2	0.1°	0.5°
C6	N5	C4	C3	0.1°	0.5°
C6	N5	C4	N7	178.4°	179.5°
N5	C6	C1	H4	179.9°	179.5°
C1	C2	C3	H1	180.0°	179.6°
C1	C2	C3	C4	1.6°	0.3°
C1	C2	C3	C17	178.9°	179.7°
C2	C1	C6	H3	180.0°	180.0°
O15	C14	C13	C9	179.8°	179.5°
O15	C14	C13	C12	179.2°	179.9°
O15	C14	C9	C8	1.6°	0.3°
O15	C14	C9	C10	179.7°	180.0°
O15	C14	C13	H9	0.8°	0.3°
N5	C4	C3	C2	1.2°	0.1°
N5	C4	C3	N7	178.4°	180.0°
N5	C4	N7	C8	2.1°	5.3°
N5	C4	C3	C17	178.5°	180.0°
C4	N5	C6	H3	179.5°	179.7°
N5	C4	N7	H5	119.7°	174.8°
C14	C13	C12	H9	180.0°	179.8°
C13	C14	C9	C8	178.2°	179.8°
C13	C14	C9	C10	0.5°	0.5°
C14	C13	C12	F16	179.5°	179.8°
C14	C13	C12	C11	1.7°	0.2°
C13	C14	O15	H10	180.0°	90.0°
C9	C14	C13	C12	1.0°	0.4°
C14	C9	C8	C10	178.7°	179.7°
C14	C9	C8	N7	90.0°	80.3°
C14	C9	C10	C11	0.6°	0.2°
C14	C9	C10	H2	179.4°	179.7°
C14	C9	C8	H6	30.6°	159.7°
C14	C9	C8	H7	149.4°	39.7°
C9	C14	C13	H9	179.0°	179.8°
C9	C14	O15	H10	0.2°	89.5°
C13	C12	F16	C11	177.8°	179.9°
C13	C12	C11	C10	2.0°	0.1°
C13	C12	C11	H8	178.0°	180.0°
C2	C3	C4	C17	177.3°	179.9°
C2	C3	C4	N7	179.5°	179.9°
C2	C3	C17	N22	14.8°	47.6°
C2	C3	C17	N18	165.9°	132.1°
C3	C2	C1	H4	179.0°	180.0°
C3	C4	N7	C8	176.3°	174.7°
C4	C3	C17	N22	162.4°	132.3°
C4	C3	C17	N18	16.9°	47.9°
C4	C3	C2	H1	178.4°	180.0°
C3	C4	N7	H5	62.0°	5.2°
C4	N7	C8	C9	91.5°	180.0°
C4	N7	C8	H5	121.7°	179.9°
N7	C4	C3	C17	3.2°	0.0°
C4	N7	C8	H6	29.1°	60.0°
C4	N7	C8	H7	147.9°	60.1°
C9	C8	N7	H6	120.6°	120.0°
C9	C8	N7	H7	120.6°	119.9°
C8	C9	C10	C11	178.1°	179.9°
C8	C9	C10	H2	1.9°	0.0°
C9	C8	N7	H5	30.3°	0.1°
C9	C8	H6	H7	118.2°	120.0°
N7	C8	C9	C10	91.3°	100.0°
N7	C8	H6	H7	118.2°	120.0°
C3	C17	N22	N18	179.3°	179.7°
C3	C17	N22	C21	179.9°	179.7°
C3	C17	N18	C19	179.8°	180.0°
C17	C3	C2	H1	1.2°	0.1°
C9	C10	C11	C12	1.4°	0.1°
C9	C10	C11	H2	180.0°	179.9°
C10	C9	C8	H6	148.1°	20.0°
C10	C9	C8	H7	29.3°	140.0°
C9	C10	C11	H8	178.6°	180.0°
F16	C12	C11	C10	179.7°	180.0°
F16	C12	C11	H8	0.3°	0.1°
F16	C12	C13	H9	0.5°	0.0°
C12	C11	C10	H8	180.0°	179.9°
C12	C11	C10	H2	178.6°	180.0°
C11	C12	C13	H9	178.3°	179.9°
N22	C17	N18	C19	0.5°	0.3°
C17	N22	C21	C20	0.5°	0.6°
C17	N22	C21	H13	179.5°	179.7°
N18	C17	N22	C21	0.6°	0.6°
C17	N18	C19	C20	0.3°	0.0°
C17	N18	C19	H11	179.7°	180.0°
N22	C21	C20	H13	180.0°	179.7°
N22	C21	C20	C19	0.3°	0.3°
N22	C21	C20	H12	179.7°	179.7°
N18	C19	C20	C21	0.2°	0.0°
N18	C19	C20	H11	180.0°	180.0°
N18	C19	C20	H12	179.8°	180.0°
C21	C20	C19	H12	180.0°	180.0°
C21	C20	C19	H11	179.8°	180.0°
C19	C20	C21	H13	179.7°	180.0°
H1	C2	C1	H4	1.0°	0.3°
H2	C10	C11	H8	1.3°	0.1°
H3	C6	C1	H4	0.0°	0.0°
H5	N7	C8	H6	150.9°	119.9°
H5	N7	C8	H7	90.3°	120.0°
H11	C19	C20	H12	0.1°	0.0°
H12	C20	C21	H13	0.3°	0.0°

Release date:	2014-01-01
Definition date:	2013-10-25
Last modified:	2013-12-27
Release status:	REL
Processing site:	RCSB
Derived from:	4NBL