Obsolete: 4RR

4RR was replaced with ROL on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C2	doub	1.22Å	1.22Å
C2	N4	sing	1.39Å	1.34Å
C2	C1	sing	1.51Å	1.49Å
C1	C6	sing	1.54Å	1.54Å
C1	H11A	sing	1.10Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
N4	C5	sing	1.44Å	1.46Å
N4	HN4	sing	1.02Å	1.00Å
C5	C6	sing	1.53Å	1.49Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	C7	sing	1.51Å	1.56Å
C6	H6	sing	1.10Å	1.10Å
C7	C20	sing	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.40Å	1.41Å	Aromatic
C8	C9	sing	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C9	C16	doub	1.39Å	1.40Å	Aromatic
C9	O10	sing	1.37Å	1.42Å
C16	O17	sing	1.36Å	1.39Å
C16	C19	sing	1.40Å	1.39Å	Aromatic
C19	C20	doub	1.39Å	1.36Å	Aromatic
C19	H19	sing	1.09Å	1.08Å
C20	H20	sing	1.09Å	1.08Å
O17	C18	sing	1.43Å	1.44Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C18	H183	sing	1.09Å	1.10Å
O10	C11	sing	1.42Å	1.43Å
C11	C15	sing	1.52Å	1.54Å
C11	C12	sing	1.52Å	1.56Å
C11	H11	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.56Å
C12	H121	sing	1.10Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.55Å
C13	H131	sing	1.10Å	1.10Å
C13	H132	sing	1.10Å	1.10Å
C14	C15	sing	1.53Å	1.56Å
C14	H141	sing	1.10Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C2	N4	128.3°	127.4°
O3	C2	C1	121.1°	125.4°
N4	C2	C1	110.6°	107.1°
C2	N4	C5	112.1°	112.6°
C2	N4	HN4	123.9°	123.5°
C2	C1	C6	104.2°	103.5°
C2	C1	H11A	111.2°	108.9°
C2	C1	H12	112.4°	110.9°
C6	C1	H11A	111.3°	112.1°
C6	C1	H12	112.4°	111.5°
C1	C6	C5	105.8°	102.0°
C1	C6	C7	112.7°	115.7°
C1	C6	H6	108.4°	107.9°
H11A	C1	H12	105.5°	109.8°
C5	N4	HN4	124.0°	123.9°
N4	C5	C6	106.0°	103.8°
N4	C5	H51	110.7°	108.3°
N4	C5	H52	111.4°	109.9°
C6	C5	H51	110.6°	112.6°
C6	C5	H52	111.4°	112.6°
C5	C6	C7	104.6°	115.9°
C5	C6	H6	116.0°	108.4°
H51	C5	H52	106.8°	109.3°
C7	C6	H6	109.5°	106.6°
C6	C7	C20	120.2°	120.0°
C6	C7	C8	121.7°	120.0°
C20	C7	C8	118.1°	120.0°
C7	C20	C19	122.2°	120.0°
C7	C20	H20	118.9°	120.4°
C7	C8	C9	120.5°	119.7°
C7	C8	H8	119.7°	120.2°
C9	C8	H8	119.8°	120.1°
C8	C9	C16	118.8°	120.6°
C8	C9	O10	123.7°	119.2°
C16	C9	O10	117.5°	120.2°
C9	C16	O17	115.2°	120.8°
C9	C16	C19	121.3°	119.7°
C9	O10	C11	116.1°	116.7°
O17	C16	C19	123.5°	119.4°
C16	O17	C18	127.2°	117.1°
C16	C19	C20	119.0°	120.0°
C16	C19	H19	120.5°	120.3°
C20	C19	H19	120.5°	119.6°
C19	C20	H20	118.9°	119.5°
O17	C18	H181	109.5°	109.4°
O17	C18	H182	109.5°	109.5°
O17	C18	H183	109.5°	109.0°
H181	C18	H182	109.5°	110.1°
H181	C18	H183	109.5°	109.4°
H182	C18	H183	109.5°	109.4°
O10	C11	C15	113.5°	110.4°
O10	C11	C12	92.0°	109.4°
O10	C11	H11	117.6°	108.5°
C15	C11	C12	108.5°	103.0°
C15	C11	H11	103.4°	112.7°
C11	C15	C14	104.8°	104.2°
C11	C15	H151	111.1°	112.9°
C11	C15	H152	112.1°	110.2°
C12	C11	H11	121.9°	112.7°
C11	C12	C13	104.5°	104.5°
C11	C12	H121	111.2°	110.0°
C11	C12	H122	112.2°	113.0°
C13	C12	H121	111.2°	109.4°
C13	C12	H122	112.2°	111.2°
C12	C13	C14	105.8°	106.3°
C12	C13	H131	110.7°	111.1°
C12	C13	H132	111.5°	110.6°
H121	C12	H122	105.7°	108.7°
C14	C13	H131	110.8°	111.8°
C14	C13	H132	111.5°	109.9°
C13	C14	C15	103.3°	106.1°
C13	C14	H141	111.6°	109.6°
C13	C14	H142	112.9°	111.9°
H131	C13	H132	106.6°	107.3°
C15	C14	H141	111.6°	110.4°
C15	C14	H142	112.9°	111.4°
C14	C15	H151	111.1°	111.1°
C14	C15	H152	112.1°	109.6°
H141	C14	H142	104.8°	107.4°
H151	C15	H152	105.9°	108.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	N4	C1	177.1°	177.9°
O3	C2	C1	C6	170.6°	162.3°
O3	C2	C1	H11A	50.6°	78.3°
O3	C2	C1	H12	67.5°	42.6°
O3	C2	N4	C5	177.5°	177.4°
O3	C2	N4	HN4	2.5°	0.6°
N4	C2	C1	C6	6.8°	19.8°
N4	C2	C1	H11A	126.8°	99.6°
N4	C2	C1	H12	115.2°	139.5°
C2	N4	C5	HN4	180.0°	176.7°
C2	N4	C5	C6	7.6°	20.8°
C2	N4	C5	H51	112.4°	99.2°
C2	N4	C5	H52	128.9°	141.5°
C2	C1	C6	H11A	120.0°	117.2°
C2	C1	C6	H12	121.9°	119.2°
C2	C1	H11A	H12	122.1°	121.6°
C1	C2	N4	C5	0.3°	0.5°
C1	C2	N4	HN4	179.7°	177.2°
C2	C1	C6	C5	11.0°	31.0°
C2	C1	C6	C7	102.7°	157.7°
C2	C1	C6	H6	136.0°	83.0°
C6	C1	H11A	H12	122.1°	124.5°
C1	C6	C5	N4	11.3°	31.4°
C1	C6	C5	C7	119.2°	126.6°
C1	C6	C5	H6	120.1°	113.7°
C1	C6	C5	H51	108.7°	85.6°
C1	C6	C5	H52	132.6°	150.2°
C1	C6	C7	H6	120.7°	120.0°
C1	C6	C7	C20	143.3°	150.0°
C1	C6	C7	C8	38.6°	30.1°
H11A	C1	C6	C5	131.0°	86.2°
H11A	C1	C6	C7	17.3°	40.5°
H11A	C1	C6	H6	104.0°	159.7°
H12	C1	C6	C5	111.0°	150.2°
H12	C1	C6	C7	135.3°	83.1°
H12	C1	C6	H6	14.0°	36.2°
N4	C5	C6	H51	120.0°	116.9°
N4	C5	C6	H52	121.3°	118.8°
N4	C5	H51	H52	121.5°	119.7°
N4	C5	C6	C7	107.9°	158.0°
N4	C5	C6	H6	131.4°	82.3°
HN4	N4	C5	C6	172.4°	162.5°
HN4	N4	C5	H51	67.6°	77.6°
HN4	N4	C5	H52	51.1°	41.8°
C6	C5	H51	H52	121.4°	126.0°
C5	C6	C7	H6	124.9°	120.7°
C5	C6	C7	C20	102.2°	30.6°
C5	C6	C7	C8	75.8°	149.4°
H51	C5	C6	C7	132.1°	41.0°
H51	C5	C6	H6	11.4°	160.7°
H52	C5	C6	C7	13.4°	83.2°
H52	C5	C6	H6	107.2°	36.5°
C6	C7	C20	C8	178.1°	180.0°
C6	C7	C8	C9	179.8°	180.0°
C6	C7	C8	H8	0.2°	0.1°
C6	C7	C20	C19	178.2°	180.0°
C6	C7	C20	H20	1.8°	0.0°
H6	C6	C7	C20	22.7°	90.0°
H6	C6	C7	C8	159.3°	89.9°
C20	C7	C8	C9	1.7°	0.0°
C20	C7	C8	H8	178.3°	180.0°
C7	C20	C19	C16	3.6°	0.0°
C7	C20	C19	H20	180.0°	180.0°
C7	C20	C19	H19	176.4°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C16	0.3°	0.0°
C7	C8	C9	O10	179.0°	180.0°
C8	C7	C20	C19	3.7°	0.0°
C8	C7	C20	H20	176.3°	180.0°
C8	C9	C16	O10	178.8°	180.0°
C8	C9	C16	O17	178.5°	180.0°
C8	C9	C16	C19	0.4°	0.0°
C8	C9	O10	C11	4.7°	60.0°
H8	C8	C9	C16	179.7°	180.0°
H8	C8	C9	O10	1.0°	0.0°
C9	C16	O17	C19	178.1°	180.0°
C9	C16	C19	C20	1.5°	0.0°
C9	C16	C19	H19	178.6°	180.0°
C9	C16	O17	C18	176.7°	180.0°
C16	C9	O10	C11	174.0°	120.0°
O10	C9	C16	O17	2.7°	0.0°
O10	C9	C16	C19	179.2°	180.0°
C9	O10	C11	C15	71.9°	124.0°
C9	O10	C11	C12	176.9°	123.3°
C9	O10	C11	H11	48.9°	0.0°
O17	C16	C19	C20	176.5°	180.0°
O17	C16	C19	H19	3.5°	0.0°
C16	O17	C18	H181	93.2°	62.1°
C16	O17	C18	H182	26.8°	177.1°
C16	O17	C18	H183	146.8°	57.5°
C16	C19	C20	H19	180.0°	180.0°
C16	C19	C20	H20	176.4°	180.0°
C19	C16	O17	C18	5.3°	0.0°
H19	C19	C20	H20	3.5°	0.0°
O17	C18	H181	H182	120.0°	120.4°
O17	C18	H181	H183	120.0°	119.3°
O17	C18	H182	H183	120.0°	119.4°
H181	C18	H182	H183	120.0°	120.2°
O10	C11	C15	C12	100.7°	116.7°
O10	C11	C15	H11	128.5°	121.5°
O10	C11	C12	H11	124.6°	120.8°
O10	C11	C12	C13	111.4°	79.7°
O10	C11	C12	H121	8.6°	162.9°
O10	C11	C12	H122	126.7°	41.3°
O10	C11	C15	C14	118.7°	77.9°
O10	C11	C15	H151	121.2°	42.8°
O10	C11	C15	H152	3.0°	164.7°
C15	C11	C12	H11	119.8°	121.8°
C15	C11	C12	C13	4.1°	37.7°
C15	C11	C12	H121	124.1°	79.7°
C15	C11	C12	H122	117.7°	158.7°
C11	C15	C14	C13	33.1°	25.2°
C11	C15	C14	H151	120.0°	121.9°
C11	C15	C14	H152	121.8°	117.9°
C11	C15	C14	H141	153.1°	93.5°
C11	C15	C14	H142	89.2°	147.3°
C11	C15	H151	H152	121.9°	122.7°
C11	C12	C13	H121	120.0°	117.8°
C11	C12	C13	H122	121.9°	122.2°
C11	C12	H121	H122	122.0°	124.2°
C11	C12	C13	C14	25.0°	22.1°
C11	C12	C13	H131	95.0°	143.9°
C11	C12	C13	H132	146.4°	97.0°
C12	C11	C15	C14	18.1°	38.9°
C12	C11	C15	H151	138.1°	159.5°
C12	C11	C15	H152	103.7°	78.6°
H11	C11	C12	C13	123.9°	159.4°
H11	C11	C12	H121	116.1°	42.1°
H11	C11	C12	H122	2.1°	79.5°
H11	C11	C15	C14	112.7°	160.7°
H11	C11	C15	H151	7.3°	78.7°
H11	C11	C15	H152	125.5°	43.2°
C13	C12	H121	H122	122.0°	121.6°
C12	C13	C14	H131	120.0°	121.4°
C12	C13	C14	H132	121.4°	119.6°
C12	C13	H131	H132	121.5°	121.0°
C12	C13	C14	C15	36.3°	1.9°
C12	C13	C14	H141	156.3°	117.3°
C12	C13	C14	H142	86.0°	123.6°
H121	C12	C13	C14	145.0°	95.6°
H121	C12	C13	H131	25.0°	26.2°
H121	C12	C13	H132	93.6°	145.2°
H122	C12	C13	C14	96.8°	144.3°
H122	C12	C13	H131	143.2°	93.8°
H122	C12	C13	H132	24.6°	25.2°
C14	C13	H131	H132	121.5°	120.5°
C13	C14	C15	H141	120.0°	118.7°
C13	C14	C15	H142	122.3°	122.0°
C13	C14	H141	H142	122.5°	121.8°
C13	C14	C15	H151	153.1°	147.1°
C13	C14	C15	H152	88.7°	92.7°
H131	C13	C14	C15	83.7°	119.5°
H131	C13	C14	H141	36.3°	121.3°
H131	C13	C14	H142	154.0°	2.2°
H132	C13	C14	C15	157.7°	121.5°
H132	C13	C14	H141	82.3°	2.3°
H132	C13	C14	H142	35.4°	116.7°
C15	C14	H141	H142	122.5°	121.7°
C14	C15	H151	H152	121.9°	120.7°
H141	C14	C15	H151	86.9°	28.4°
H141	C14	C15	H152	31.3°	148.6°
H142	C14	C15	H151	30.8°	90.9°
H142	C14	C15	H152	149.1°	29.3°

Definition date:	2004-11-17
Last modified:	2008-10-14
Release status:	OBS
Processing site:	RCSB
Replaced by:	ROL
Derived from:	1XMY