ZU4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O17	C6	doub	1.22Å	1.24Å
C6	C1	sing	1.41Å	1.40Å
C6	NAD	sing	1.35Å	1.42Å
C1	C2	doub	1.36Å	1.39Å
C2	C16	sing	1.51Å	1.52Å
C2	C3	sing	1.40Å	1.39Å
C16	C17	sing	1.53Å	1.53Å
C17	C18	sing	1.53Å	1.53Å
C18	C19	sing	1.53Å	1.54Å
C19	C20	sing	1.53Å	1.53Å
C20	C21	sing	1.53Å	1.53Å
C3	C4	doub	1.35Å	1.39Å
C4	NAD	sing	1.36Å	1.40Å
C8	C9	sing	1.38Å	1.40Å	Aromatic
C8	C13	doub	1.38Å	1.40Å	Aromatic
C8	CL	sing	1.74Å	1.74Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.51Å	1.55Å
C14	NAD	sing	1.46Å	1.49Å
C1	H1	sing	1.08Å	1.08Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C21	H213	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O17	C6	C1	120.9°	120.0°
O17	C6	NAD	120.5°	120.0°
C1	C6	NAD	118.6°	120.0°
C6	C1	C2	120.6°	119.3°
C6	C1	H1	119.7°	120.3°
C6	NAD	C4	120.7°	120.7°
C6	NAD	C14	120.4°	119.6°
C1	C2	C16	119.8°	120.3°
C1	C2	C3	120.3°	119.3°
C2	C1	H1	119.7°	120.4°
C16	C2	C3	119.9°	120.4°
C2	C16	C17	114.3°	109.4°
C2	C16	H161	108.2°	109.5°
C2	C16	H162	108.3°	109.5°
C2	C3	C4	120.5°	119.9°
C2	C3	H3	119.7°	120.0°
C16	C17	C18	111.5°	109.5°
C17	C16	H161	108.3°	109.5°
C17	C16	H162	108.3°	109.5°
C16	C17	H171	109.0°	109.5°
C16	C17	H172	109.0°	109.5°
C17	C18	C19	112.6°	109.5°
C18	C17	H171	108.9°	109.5°
C18	C17	H172	108.9°	109.5°
C17	C18	H181	108.7°	109.5°
C17	C18	H182	108.7°	109.5°
C18	C19	C20	112.6°	109.4°
C19	C18	H181	108.7°	109.5°
C19	C18	H182	108.7°	109.5°
C18	C19	H191	108.7°	109.5°
C18	C19	H192	108.7°	109.4°
C19	C20	C21	105.9°	109.4°
C20	C19	H191	108.7°	109.5°
C20	C19	H192	108.7°	109.5°
C19	C20	H201	110.4°	109.5°
C19	C20	H202	110.4°	109.5°
C21	C20	H201	110.4°	109.5°
C21	C20	H202	110.3°	109.5°
C20	C21	H211	109.5°	109.5°
C20	C21	H212	109.5°	109.5°
C20	C21	H213	109.5°	109.5°
C3	C4	NAD	119.4°	120.7°
C4	C3	H3	119.8°	120.0°
C3	C4	H4	120.3°	119.7°
C4	NAD	C14	118.8°	119.7°
NAD	C4	H4	120.3°	119.6°
C9	C8	C13	121.0°	120.0°
C9	C8	CL	118.9°	120.0°
C8	C9	C10	119.8°	120.0°
C8	C9	H9	120.1°	120.0°
C13	C8	CL	120.1°	120.0°
C8	C13	C12	117.8°	120.0°
C8	C13	C14	124.4°	120.0°
C9	C10	C11	120.1°	120.0°
C10	C9	H9	120.1°	120.0°
C9	C10	H10	119.9°	120.0°
C10	C11	C12	119.3°	120.1°
C11	C10	H10	119.9°	120.0°
C10	C11	H11	120.4°	119.9°
C11	C12	C13	122.0°	120.0°
C12	C11	H11	120.4°	120.0°
C11	C12	H12	119.0°	120.1°
C12	C13	C14	117.7°	120.0°
C13	C12	H12	119.0°	120.0°
C13	C14	NAD	106.1°	109.5°
C13	C14	H141	110.3°	109.5°
C13	C14	H142	110.3°	109.5°
NAD	C14	H141	110.3°	109.5°
NAD	C14	H142	110.3°	109.5°
H161	C16	H162	109.4°	109.5°
H171	C17	H172	109.5°	109.4°
H181	C18	H182	109.5°	109.5°
H191	C19	H192	109.5°	109.5°
H201	C20	H202	109.5°	109.5°
H211	C21	H212	109.5°	109.4°
H211	C21	H213	109.5°	109.5°
H212	C21	H213	109.4°	109.5°
H141	C14	H142	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O17	C6	C1	NAD	179.2°	179.7°
O17	C6	C1	C2	178.7°	179.9°
O17	C6	NAD	C4	178.6°	179.8°
O17	C6	NAD	C14	1.4°	0.0°
O17	C6	C1	H1	1.4°	0.0°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	C16	178.7°	180.0°
C6	C1	C2	C3	0.6°	0.0°
C1	C6	NAD	C4	0.6°	0.5°
C1	C6	NAD	C14	177.8°	179.7°
NAD	C6	C1	C2	0.6°	0.3°
C6	NAD	C4	C3	0.7°	0.5°
C6	NAD	C4	C14	177.2°	179.7°
C6	NAD	C14	C13	80.8°	90.0°
NAD	C6	C1	H1	179.4°	179.7°
C6	NAD	C4	H4	179.3°	179.7°
C6	NAD	C14	H141	38.6°	30.0°
C6	NAD	C14	H142	159.7°	150.0°
C1	C2	C16	C3	178.2°	180.0°
C1	C2	C16	C17	120.0°	95.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C16	H161	0.7°	145.0°
C1	C2	C16	H162	119.3°	25.0°
C1	C2	C3	H3	179.4°	180.0°
C2	C16	C17	H161	120.7°	120.0°
C2	C16	C17	H162	120.7°	120.0°
C2	C16	C17	C18	45.1°	180.0°
C16	C2	C3	C4	178.8°	180.0°
C16	C2	C1	H1	1.2°	0.0°
C2	C16	H161	H162	117.8°	120.0°
C16	C2	C3	H3	1.2°	0.0°
C2	C16	C17	H171	165.4°	60.0°
C2	C16	C17	H172	75.2°	60.0°
C3	C2	C16	C17	61.8°	85.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	NAD	0.7°	0.2°
C3	C2	C1	H1	179.4°	180.0°
C3	C2	C16	H161	177.4°	35.0°
C3	C2	C16	H162	58.9°	155.0°
C2	C3	C4	H4	179.4°	180.0°
C16	C17	C18	H171	120.3°	120.0°
C16	C17	C18	H172	120.3°	120.0°
C16	C17	C18	C19	153.0°	NaN°
C17	C16	H161	H162	117.8°	120.0°
C16	C17	H171	H172	119.1°	120.0°
C16	C17	C18	H181	86.5°	60.0°
C16	C17	C18	H182	32.5°	60.0°
C17	C18	C19	H181	120.5°	120.0°
C17	C18	C19	H182	120.5°	120.0°
C17	C18	C19	C20	44.1°	180.0°
C18	C17	C16	H161	75.7°	60.0°
C18	C17	C16	H162	165.8°	60.0°
C18	C17	H171	H172	119.0°	120.0°
C17	C18	H181	H182	118.6°	120.0°
C17	C18	C19	H191	164.6°	60.0°
C17	C18	C19	H192	76.4°	60.0°
C18	C19	C20	H191	120.5°	120.0°
C18	C19	C20	H192	120.4°	119.9°
C18	C19	C20	C21	171.7°	180.0°
C19	C18	C17	H171	32.7°	60.0°
C19	C18	C17	H172	86.7°	60.0°
C19	C18	H181	H182	118.6°	120.0°
C18	C19	H191	H192	118.6°	120.0°
C18	C19	C20	H201	68.9°	60.0°
C18	C19	C20	H202	52.2°	60.0°
C19	C20	C21	H201	119.5°	120.0°
C19	C20	C21	H202	119.5°	120.0°
C20	C19	C18	H181	76.4°	60.0°
C20	C19	C18	H182	164.5°	60.0°
C20	C19	H191	H192	118.6°	120.0°
C19	C20	H201	H202	121.7°	120.0°
C19	C20	C21	H211	180.0°	59.9°
C19	C20	C21	H212	60.0°	60.0°
C19	C20	C21	H213	60.0°	180.0°
C21	C20	C19	H191	51.2°	60.0°
C21	C20	C19	H192	67.9°	60.1°
C21	C20	H201	H202	121.6°	120.0°
C20	C21	H211	H212	120.0°	120.0°
C20	C21	H211	H213	120.0°	120.0°
C20	C21	H212	H213	120.0°	120.0°
C3	C4	NAD	H4	180.0°	179.8°
C3	C4	NAD	C14	177.9°	179.8°
C4	NAD	C14	C13	96.4°	89.8°
NAD	C4	C3	H3	179.3°	179.7°
C4	NAD	C14	H141	144.1°	150.2°
C4	NAD	C14	H142	23.0°	30.3°
C9	C8	C13	CL	179.4°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C9	C8	C13	C12	0.8°	0.0°
C9	C8	C13	C14	179.6°	180.0°
C8	C9	C10	H10	180.0°	180.0°
C13	C8	C9	C10	0.6°	0.0°
C8	C13	C12	C11	0.3°	0.0°
C8	C13	C12	C14	178.9°	180.0°
C8	C13	C14	NAD	162.3°	80.0°
C13	C8	C9	H9	179.4°	180.0°
C8	C13	C12	H12	179.7°	180.0°
C8	C13	C14	H141	42.9°	160.0°
C8	C13	C14	H142	78.2°	40.0°
CL	C8	C9	C10	180.0°	179.7°
CL	C8	C13	C12	179.9°	179.7°
CL	C8	C13	C14	1.1°	0.3°
CL	C8	C9	H9	0.0°	0.3°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.5°	0.0°
C9	C10	C11	H11	179.6°	179.9°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C9	H9	180.0°	180.0°
C10	C11	C12	H12	179.7°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	179.2°	180.0°
C12	C11	C10	H10	179.5°	180.0°
C12	C13	C14	NAD	16.5°	100.0°
C13	C12	C11	H11	179.7°	179.9°
C12	C13	C14	H141	135.9°	20.0°
C12	C13	C14	H142	103.0°	139.9°
C13	C14	NAD	H141	119.4°	120.0°
C13	C14	NAD	H142	119.5°	120.0°
C14	C13	C12	H12	0.8°	0.0°
C13	C14	H141	H142	121.6°	120.0°
C14	NAD	C4	H4	2.1°	0.0°
NAD	C14	H141	H142	121.6°	120.0°
H161	C16	C17	H171	44.6°	180.0°
H161	C16	C17	H172	164.1°	60.0°
H162	C16	C17	H171	73.9°	60.0°
H162	C16	C17	H172	45.5°	180.0°
H3	C3	C4	H4	0.7°	0.0°
H171	C17	C18	H181	153.2°	180.0°
H171	C17	C18	H182	87.8°	60.0°
H172	C17	C18	H181	33.8°	60.0°
H172	C17	C18	H182	152.9°	180.0°
H181	C18	C19	H191	44.1°	180.0°
H181	C18	C19	H192	163.2°	60.0°
H182	C18	C19	H191	75.0°	60.0°
H182	C18	C19	H192	44.1°	180.0°
H191	C19	C20	H201	170.6°	180.0°
H191	C19	C20	H202	68.2°	60.0°
H192	C19	C20	H201	51.6°	59.9°
H192	C19	C20	H202	172.7°	180.0°
H201	C20	C21	H211	60.5°	180.0°
H201	C20	C21	H212	179.4°	60.0°
H201	C20	C21	H213	59.5°	60.0°
H202	C20	C21	H211	60.5°	60.0°
H202	C20	C21	H212	59.5°	180.0°
H202	C20	C21	H213	179.4°	60.0°
H211	C21	H212	H213	120.0°	120.0°
H9	C9	C10	H10	0.0°	0.1°
H10	C10	C11	H11	0.5°	0.1°
H11	C11	C12	H12	0.3°	0.1°

Definition date:	2011-07-13
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZU4