3NG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.41Å	1.42Å	Aromatic
C1	N9	sing	1.34Å	1.35Å	Aromatic
C1	C6	sing	1.40Å	1.41Å	Aromatic
C2	C3	sing	1.40Å	1.42Å	Aromatic
C8	C2	sing	1.47Å	1.41Å	Aromatic
C3	C4	doub	1.36Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	C23	sing	1.48Å	1.47Å
C6	H6	sing	1.08Å	1.08Å
C14	C7	sing	1.40Å	1.41Å	Aromatic
C10	C7	sing	1.46Å	1.43Å	Aromatic
C7	C8	doub	1.42Å	1.43Å	Aromatic
C8	C13	sing	1.39Å	1.40Å	Aromatic
C10	N9	doub	1.31Å	1.32Å	Aromatic
N15	C10	sing	1.38Å	1.35Å
C14	C11	doub	1.37Å	1.38Å	Aromatic
C11	N12	sing	1.32Å	1.35Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
N12	C13	doub	1.32Å	1.35Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	N15	sing	1.40Å	1.40Å
N15	HN15	sing	0.97Å	1.00Å
C21	C16	doub	1.39Å	1.41Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C19	C18	sing	1.38Å	1.39Å	Aromatic
C18	CL22	sing	1.74Å	1.71Å
C20	C19	doub	1.38Å	1.38Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	C21	sing	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
O24	C23	doub	1.21Å	1.28Å
C23	O25	sing	1.35Å	1.28Å
O25	HO25	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N9	123.9°	121.1°
C2	C1	C6	118.3°	118.9°
C1	C2	C3	119.7°	120.3°
C1	C2	C8	116.9°	118.5°
N9	C1	C6	117.8°	120.0°
C1	N9	C10	119.7°	123.4°
C1	C6	C5	121.3°	119.8°
C1	C6	H6	119.4°	120.2°
C3	C2	C8	123.4°	121.2°
C2	C3	C4	120.7°	120.1°
C2	C3	H3	119.7°	119.9°
C2	C8	C7	118.9°	117.7°
C2	C8	C13	123.9°	123.3°
C4	C3	H3	119.6°	120.0°
C3	C4	C5	119.8°	120.4°
C3	C4	H4	120.1°	119.8°
C5	C4	H4	120.1°	119.8°
C4	C5	C6	120.2°	120.4°
C4	C5	C23	120.9°	119.8°
C6	C5	C23	118.9°	119.8°
C5	C6	H6	119.4°	120.1°
C5	C23	O24	115.5°	120.0°
C5	C23	O25	116.7°	120.0°
C14	C7	C10	122.9°	123.0°
C14	C7	C8	118.2°	118.3°
C7	C14	C11	118.9°	118.6°
C7	C14	H14	120.6°	120.8°
C10	C7	C8	118.9°	118.7°
C7	C10	N9	121.6°	120.6°
C7	C10	N15	119.7°	119.7°
C7	C8	C13	117.2°	119.0°
C8	C13	N12	124.8°	119.7°
C8	C13	H13	117.6°	120.1°
N9	C10	N15	118.7°	119.8°
C10	N15	C16	131.7°	120.0°
C10	N15	HN15	114.2°	120.0°
C14	C11	N12	124.2°	121.8°
C14	C11	H11	117.9°	119.1°
C11	C14	H14	120.5°	120.7°
N12	C11	H11	117.9°	119.1°
C11	N12	C13	116.7°	122.6°
N12	C13	H13	117.6°	120.2°
C16	N15	HN15	114.1°	120.0°
N15	C16	C21	116.2°	120.0°
N15	C16	C17	124.7°	120.1°
C21	C16	C17	119.1°	119.9°
C16	C21	C20	121.3°	119.9°
C16	C21	H21	119.3°	120.1°
C16	C17	C18	118.9°	119.9°
C16	C17	H17	120.5°	120.0°
C18	C17	H17	120.6°	120.1°
C17	C18	C19	121.8°	120.1°
C17	C18	CL22	120.1°	120.0°
C19	C18	CL22	118.1°	120.0°
C18	C19	C20	119.1°	120.2°
C18	C19	H19	120.5°	120.0°
C20	C19	H19	120.4°	119.9°
C19	C20	C21	119.8°	120.0°
C19	C20	H20	120.1°	120.0°
C21	C20	H20	120.1°	119.9°
C20	C21	H21	119.4°	120.0°
O24	C23	O25	127.7°	120.0°
C23	O25	HO25	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N9	C6	179.7°	179.7°
C1	C2	C3	C8	179.9°	180.0°
C1	C2	C3	C4	1.1°	0.1°
C1	C2	C3	H3	178.9°	179.9°
C2	C1	C6	C5	2.8°	0.5°
C2	C1	C6	H6	177.1°	180.0°
C1	C2	C8	C7	0.6°	0.0°
C1	C2	C8	C13	179.9°	180.0°
C2	C1	N9	C10	0.8°	0.0°
N9	C1	C2	C3	179.2°	179.9°
N9	C1	C2	C8	0.9°	0.0°
N9	C1	C6	C5	177.4°	179.7°
N9	C1	C6	H6	2.6°	0.3°
C1	N9	C10	C7	0.4°	0.0°
C1	N9	C10	N15	179.8°	180.0°
C6	C1	C2	C3	1.1°	0.2°
C6	C1	C2	C8	178.8°	179.7°
C1	C6	C5	C4	2.4°	0.6°
C1	C6	C5	H6	180.0°	179.5°
C1	C6	C5	C23	175.8°	179.7°
C6	C1	N9	C10	178.9°	179.7°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	1.6°	0.0°
C2	C3	C4	H4	178.4°	180.0°
C3	C2	C8	C7	179.5°	180.0°
C3	C2	C8	C13	0.3°	0.0°
C8	C2	C3	C4	179.0°	180.0°
C8	C2	C3	H3	1.0°	0.1°
C2	C8	C7	C14	179.9°	180.0°
C2	C8	C7	C10	0.3°	0.1°
C2	C8	C7	C13	179.3°	180.0°
C2	C8	C13	N12	179.6°	180.0°
C2	C8	C13	H13	0.4°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.2°	0.3°
C3	C4	C5	C23	178.0°	180.0°
H3	C3	C4	C5	178.4°	179.9°
H3	C3	C4	H4	1.6°	0.1°
C4	C5	C6	C23	178.2°	179.7°
C4	C5	C6	H6	177.6°	180.0°
C4	C5	C23	O24	163.0°	180.0°
C4	C5	C23	O25	20.2°	0.0°
H4	C4	C5	C6	179.8°	179.7°
H4	C4	C5	C23	2.0°	0.0°
C6	C5	C23	O24	18.8°	0.3°
C6	C5	C23	O25	158.0°	179.7°
C23	C5	C6	H6	4.2°	0.2°
C5	C23	O24	O25	176.4°	180.0°
C5	C23	O25	HO25	176.4°	179.9°
C14	C7	C10	C8	179.6°	179.9°
C14	C7	C8	C13	0.8°	0.0°
C14	C7	C10	N9	179.7°	180.0°
C14	C7	C10	N15	0.4°	0.1°
C7	C14	C11	H14	180.0°	179.9°
C7	C14	C11	N12	2.4°	0.1°
C7	C14	C11	H11	177.6°	180.0°
C10	C7	C8	C13	179.6°	180.0°
C7	C10	N9	N15	179.8°	180.0°
C10	C7	C14	C11	179.0°	179.9°
C10	C7	C14	H14	1.0°	0.0°
C7	C10	N15	C16	179.4°	174.4°
C7	C10	N15	HN15	0.6°	5.7°
C8	C7	C10	N9	0.1°	0.1°
C8	C7	C10	N15	180.0°	180.0°
C8	C7	C14	C11	1.4°	0.0°
C7	C8	C13	N12	1.1°	0.1°
C7	C8	C13	H13	178.9°	180.0°
C8	C7	C14	H14	178.6°	180.0°
C8	C13	N12	C11	1.9°	0.0°
C8	C13	N12	H13	180.0°	179.9°
N9	C10	N15	C16	0.4°	5.5°
N9	C10	N15	HN15	179.6°	174.4°
C10	N15	C16	HN15	180.0°	179.9°
C10	N15	C16	C21	145.2°	33.6°
C10	N15	C16	C17	37.0°	146.7°
C14	C11	N12	H11	180.0°	179.9°
C14	C11	N12	C13	2.5°	0.0°
C11	N12	C13	H13	178.1°	180.0°
N12	C11	C14	H14	177.6°	180.0°
H11	C11	N12	C13	177.5°	180.0°
H11	C11	C14	H14	2.4°	0.1°
N15	C16	C21	C17	178.0°	179.7°
N15	C16	C17	C18	178.8°	180.0°
N15	C16	C17	H17	1.2°	0.1°
N15	C16	C21	C20	178.5°	179.8°
N15	C16	C21	H21	1.5°	0.3°
HN15	N15	C16	C21	34.9°	146.5°
HN15	N15	C16	C17	143.0°	33.2°
C21	C16	C17	C18	1.0°	0.3°
C21	C16	C17	H17	179.0°	179.8°
C16	C21	C20	C19	0.8°	0.5°
C16	C21	C20	H21	180.0°	179.5°
C16	C21	C20	H20	179.2°	179.7°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	C19	1.8°	0.0°
C16	C17	C18	CL22	178.4°	180.0°
C17	C16	C21	C20	0.6°	0.5°
C17	C16	C21	H21	179.4°	180.0°
C17	C18	C19	CL22	179.8°	180.0°
C17	C18	C19	C20	2.0°	0.0°
C17	C18	C19	H19	178.0°	179.9°
H17	C17	C18	C19	178.3°	179.9°
H17	C17	C18	CL22	1.5°	0.1°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	1.5°	0.2°
C18	C19	C20	H20	178.5°	180.0°
CL22	C18	C19	C20	178.2°	180.0°
CL22	C18	C19	H19	1.8°	0.1°
C19	C20	C21	H20	180.0°	179.8°
C19	C20	C21	H21	179.2°	180.0°
H19	C19	C20	C21	178.5°	179.8°
H19	C19	C20	H20	1.5°	0.0°
H20	C20	C21	H21	0.8°	0.2°
O24	C23	O25	HO25	0.0°	0.0°

Definition date:	2010-06-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3NGA