RQ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	sing	1.34Å	1.26Å
C1	O3	doub	1.21Å	1.25Å
C1	C4	sing	1.51Å	1.50Å
O2	HO2	sing	0.97Å	0.95Å
C4	C5	sing	1.53Å	1.53Å
C4	C6	sing	1.53Å	1.55Å
C4	O7	sing	1.43Å	1.45Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.11Å
C5	H53	sing	1.09Å	1.12Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C6	H63	sing	1.09Å	1.11Å
O7	C8	sing	1.36Å	1.49Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	C12	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C9	H91	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	H101	sing	1.08Å	1.10Å
C11	C13	sing	1.38Å	1.39Å	Aromatic
C11	C14	sing	1.51Å	1.43Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	H121	sing	1.08Å	1.10Å
C13	H131	sing	1.08Å	1.10Å
C14	C15	sing	1.51Å	1.54Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.11Å
C15	O16	doub	1.21Å	1.23Å
C15	N17	sing	1.35Å	1.33Å
N17	C18	sing	1.40Å	1.38Å
N17	H171	sing	0.97Å	1.02Å
C18	C19	doub	1.39Å	1.40Å	Aromatic
C18	C22	sing	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C19	H191	sing	1.08Å	1.10Å
C20	C21	doub	1.38Å	1.39Å	Aromatic
C20	C24	sing	1.51Å	1.50Å
C21	C23	sing	1.38Å	1.39Å	Aromatic
C21	H211	sing	1.08Å	1.10Å
C22	C23	doub	1.38Å	1.37Å	Aromatic
C22	H221	sing	1.08Å	1.10Å
C23	C25	sing	1.51Å	1.50Å
C24	H241	sing	1.09Å	1.12Å
C24	H242	sing	1.09Å	1.11Å
C24	H243	sing	1.09Å	1.12Å
C25	H251	sing	1.09Å	1.11Å
C25	H252	sing	1.09Å	1.12Å
C25	H253	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O3	122.2°	120.0°
O2	C1	C4	118.5°	120.0°
C1	O2	HO2	122.2°	119.9°
O3	C1	C4	119.4°	120.0°
C1	C4	C5	108.0°	109.5°
C1	C4	C6	110.5°	109.5°
C1	C4	O7	108.6°	109.5°
C5	C4	C6	108.8°	109.5°
C5	C4	O7	108.5°	109.5°
C4	C5	H51	108.0°	109.5°
C4	C5	H52	112.7°	109.5°
C4	C5	H53	112.7°	109.5°
C6	C4	O7	112.3°	109.5°
C4	C6	H61	110.5°	109.4°
C4	C6	H62	111.8°	109.5°
C4	C6	H63	111.8°	109.5°
C4	O7	C8	126.1°	106.8°
H51	C5	H52	112.8°	109.4°
H51	C5	H53	112.7°	109.5°
H52	C5	H53	97.7°	109.5°
H61	C6	H62	111.8°	109.5°
H61	C6	H63	111.9°	109.5°
H62	C6	H63	98.6°	109.5°
O7	C8	C9	118.1°	120.1°
O7	C8	C12	122.5°	120.1°
C9	C8	C12	119.4°	119.8°
C8	C9	C10	120.4°	120.0°
C8	C9	H91	120.3°	120.0°
C8	C12	C13	119.6°	120.0°
C8	C12	H121	120.1°	120.0°
C10	C9	H91	119.3°	120.0°
C9	C10	C11	120.5°	120.0°
C9	C10	H101	119.7°	120.0°
C11	C10	H101	119.7°	119.9°
C10	C11	C13	120.2°	120.1°
C10	C11	C14	119.4°	120.0°
C13	C11	C14	120.5°	120.0°
C11	C13	C12	119.9°	120.0°
C11	C13	H131	119.5°	120.0°
C11	C14	C15	113.8°	109.5°
C11	C14	H141	110.7°	109.5°
C11	C14	H142	110.7°	109.5°
C13	C12	H121	120.3°	120.0°
C12	C13	H131	120.6°	120.0°
C15	C14	H141	110.6°	109.5°
C15	C14	H142	110.6°	109.5°
C14	C15	O16	120.2°	120.0°
C14	C15	N17	116.4°	120.0°
H141	C14	H142	99.6°	109.4°
O16	C15	N17	121.7°	120.0°
C15	N17	C18	125.9°	120.0°
C15	N17	H171	114.9°	120.0°
C18	N17	H171	119.2°	120.0°
N17	C18	C19	120.6°	120.1°
N17	C18	C22	119.0°	120.0°
C19	C18	C22	119.8°	119.9°
C18	C19	C20	119.9°	120.0°
C18	C19	H191	120.8°	120.0°
C18	C22	C23	120.3°	119.9°
C18	C22	H221	120.5°	120.1°
C20	C19	H191	119.3°	120.0°
C19	C20	C21	119.6°	120.0°
C19	C20	C24	120.1°	120.0°
C21	C20	C24	120.2°	120.0°
C20	C21	C23	120.2°	120.2°
C20	C21	H211	119.7°	119.9°
C20	C24	H241	120.1°	109.5°
C20	C24	H242	108.4°	109.5°
C20	C24	H243	108.4°	109.5°
C23	C21	H211	120.1°	120.0°
C21	C23	C22	120.2°	120.1°
C21	C23	C25	120.4°	120.0°
C23	C22	H221	119.2°	120.0°
C22	C23	C25	119.3°	120.0°
C23	C25	H251	120.5°	109.5°
C23	C25	H252	108.3°	109.5°
C23	C25	H253	108.3°	109.5°
H241	C24	H242	108.4°	109.5°
H241	C24	H243	108.3°	109.5°
H242	C24	H243	101.6°	109.4°
H251	C25	H252	108.3°	109.5°
H251	C25	H253	108.3°	109.5°
H252	C25	H253	101.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O3	C4	178.6°	179.9°
O2	C1	C4	C5	86.1°	60.0°
O2	C1	C4	C6	155.0°	60.0°
O2	C1	C4	O7	31.4°	180.0°
O3	C1	O2	HO2	180.0°	0.1°
O3	C1	C4	C5	95.3°	120.0°
O3	C1	C4	C6	23.6°	120.0°
O3	C1	C4	O7	147.2°	0.1°
C4	C1	O2	HO2	1.4°	180.0°
C1	C4	C5	C6	120.0°	120.0°
C1	C4	C5	O7	117.6°	120.0°
C1	C4	C6	O7	121.5°	120.0°
C1	C4	C5	H51	180.0°	67.1°
C1	C4	C5	H52	54.7°	173.0°
C1	C4	C5	H53	54.7°	53.0°
C1	C4	C6	H61	180.0°	66.9°
C1	C4	C6	H62	54.8°	53.1°
C1	C4	C6	H63	54.7°	173.1°
C1	C4	O7	C8	73.0°	177.3°
C5	C4	C6	O7	120.1°	120.0°
C4	C5	H51	H52	125.3°	119.9°
C4	C5	H51	H53	125.2°	120.1°
C4	C5	H52	H53	118.7°	120.1°
C5	C4	C6	H61	61.6°	173.1°
C5	C4	C6	H62	173.2°	66.9°
C5	C4	C6	H63	63.7°	53.1°
C5	C4	O7	C8	169.8°	62.7°
C6	C4	C5	H51	60.0°	172.9°
C6	C4	C5	H52	65.3°	53.0°
C6	C4	C5	H53	174.7°	67.0°
C4	C6	H61	H62	125.2°	120.0°
C4	C6	H61	H63	125.2°	120.0°
C4	C6	H62	H63	117.7°	120.0°
C6	C4	O7	C8	49.6°	57.3°
O7	C4	C5	H51	62.4°	52.9°
O7	C4	C5	H52	172.3°	67.0°
O7	C4	C5	H53	62.8°	173.0°
O7	C4	C6	H61	58.5°	53.1°
O7	C4	C6	H62	66.7°	173.1°
O7	C4	C6	H63	176.2°	66.9°
C4	O7	C8	C9	153.6°	90.2°
C4	O7	C8	C12	27.3°	89.8°
H51	C5	H52	H53	118.7°	120.0°
H61	C6	H62	H63	117.8°	120.0°
O7	C8	C9	C12	179.2°	180.0°
O7	C8	C9	C10	179.1°	179.9°
O7	C8	C9	H91	0.8°	0.1°
O7	C8	C12	C13	179.1°	179.7°
O7	C8	C12	H121	0.8°	0.0°
C8	C9	C10	H91	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H101	180.0°	180.0°
C9	C8	C12	C13	0.0°	0.3°
C9	C8	C12	H121	180.0°	180.0°
C12	C8	C9	C10	0.0°	0.0°
C12	C8	C9	H91	180.0°	180.0°
C8	C12	C13	C11	0.0°	0.5°
C8	C12	C13	H121	179.9°	179.7°
C8	C12	C13	H131	180.0°	180.0°
C9	C10	C11	H101	180.0°	180.0°
C9	C10	C11	C13	0.2°	0.3°
C9	C10	C11	C14	179.2°	180.0°
H91	C9	C10	C11	179.9°	180.0°
H91	C9	C10	H101	0.0°	0.0°
C10	C11	C13	C14	179.3°	179.8°
C10	C11	C13	C12	0.1°	0.5°
C10	C11	C13	H131	179.9°	180.0°
C10	C11	C14	C15	78.0°	90.0°
C10	C11	C14	H141	156.7°	30.1°
C10	C11	C14	H142	47.3°	150.0°
H101	C10	C11	C13	179.9°	179.7°
H101	C10	C11	C14	0.8°	0.0°
C11	C13	C12	H131	180.0°	179.5°
C11	C13	C12	H121	179.9°	179.8°
C13	C11	C14	C15	101.3°	90.2°
C13	C11	C14	H141	23.9°	149.7°
C13	C11	C14	H142	133.4°	29.7°
C14	C11	C13	C12	179.2°	179.7°
C14	C11	C13	H131	0.8°	0.2°
C11	C14	C15	H141	125.3°	120.1°
C11	C14	C15	H142	125.3°	120.0°
C11	C14	H141	H142	116.5°	120.0°
C11	C14	C15	O16	2.6°	0.0°
C11	C14	C15	N17	163.1°	180.0°
H121	C12	C13	H131	0.1°	0.3°
C15	C14	H141	H142	116.5°	120.0°
C14	C15	O16	N17	164.9°	180.0°
C14	C15	N17	C18	179.8°	175.4°
C14	C15	N17	H171	0.3°	4.6°
H141	C14	C15	O16	122.7°	120.1°
H141	C14	C15	N17	71.6°	59.9°
H142	C14	C15	O16	127.9°	120.0°
H142	C14	C15	N17	37.9°	60.0°
O16	C15	N17	C18	14.7°	4.6°
O16	C15	N17	H171	165.2°	175.4°
C15	N17	C18	H171	180.0°	180.0°
C15	N17	C18	C19	39.2°	145.7°
C15	N17	C18	C22	150.7°	34.1°
N17	C18	C19	C22	170.0°	179.8°
N17	C18	C19	C20	169.8°	179.7°
N17	C18	C19	H191	10.2°	0.2°
N17	C18	C22	C23	169.9°	180.0°
N17	C18	C22	H221	10.1°	0.1°
H171	N17	C18	C19	140.8°	34.3°
H171	N17	C18	C22	29.3°	145.9°
C18	C19	C20	H191	180.0°	179.5°
C18	C19	C20	C21	0.0°	0.5°
C18	C19	C20	C24	179.7°	179.8°
C19	C18	C22	C23	0.3°	0.2°
C19	C18	C22	H221	179.7°	179.8°
C22	C18	C19	C20	0.2°	0.5°
C22	C18	C19	H191	179.8°	180.0°
C18	C22	C23	C21	0.1°	0.0°
C18	C22	C23	H221	180.0°	179.9°
C18	C22	C23	C25	179.7°	180.0°
C19	C20	C21	C24	179.7°	179.7°
C19	C20	C21	C23	0.2°	0.3°
C19	C20	C21	H211	179.8°	179.7°
C19	C20	C24	H241	180.0°	90.3°
C19	C20	C24	H242	54.8°	29.7°
C19	C20	C24	H243	54.7°	149.7°
H191	C19	C20	C21	180.0°	180.0°
H191	C19	C20	C24	0.3°	0.3°
C20	C21	C23	H211	180.0°	180.0°
C20	C21	C23	C22	0.2°	0.0°
C20	C21	C23	C25	179.5°	180.0°
C21	C20	C24	H241	0.3°	90.0°
C21	C20	C24	H242	125.5°	150.0°
C21	C20	C24	H243	125.0°	30.0°
C24	C20	C21	C23	179.5°	180.0°
C24	C20	C21	H211	0.5°	0.0°
C20	C24	H241	H242	125.3°	120.0°
C20	C24	H241	H243	125.3°	120.0°
C20	C24	H242	H243	114.1°	120.0°
C21	C23	C22	C25	179.7°	180.0°
C21	C23	C22	H221	179.9°	179.9°
C21	C23	C25	H251	180.0°	90.0°
C21	C23	C25	H252	54.7°	150.0°
C21	C23	C25	H253	54.7°	30.0°
H211	C21	C23	C22	179.8°	179.9°
H211	C21	C23	C25	0.5°	0.0°
C22	C23	C25	H251	0.3°	89.9°
C22	C23	C25	H252	125.6°	30.1°
C22	C23	C25	H253	125.0°	150.0°
H221	C22	C23	C25	0.3°	0.1°
C23	C25	H251	H252	125.3°	120.0°
C23	C25	H251	H253	125.3°	120.0°
C23	C25	H252	H253	113.9°	120.0°
H241	C24	H242	H243	114.0°	120.0°
H251	C25	H252	H253	113.9°	120.0°

Definition date:	2000-11-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1G9V