826

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	sing	1.36Å	1.39Å
O01	HO1	sing	0.97Å	0.95Å
C02	C03	doub	1.39Å	1.43Å	Aromatic
C02	C07	sing	1.40Å	1.42Å	Aromatic
C03	C04	sing	1.39Å	1.43Å	Aromatic
C03	HC3	sing	1.09Å	1.08Å
C04	C05	doub	1.39Å	1.43Å	Aromatic
C04	HC4	sing	1.09Å	1.08Å
C05	C06	sing	1.39Å	1.43Å	Aromatic
C05	C08	sing	1.47Å	1.50Å
C06	C07	doub	1.40Å	1.43Å	Aromatic
C06	HC6	sing	1.09Å	1.08Å
C07	HC7	sing	1.09Å	1.08Å
C08	O09	doub	1.23Å	1.24Å
C08	N10	sing	1.40Å	1.39Å
N10	C11	sing	1.48Å	136.44Å
N10	C15	sing	1.49Å	136.44Å
C11	C12	sing	1.54Å	0.00Å
C11	H111	sing	1.10Å	0.00Å
C11	H112	sing	1.09Å	0.00Å
C12	C13	sing	1.49Å	0.00Å
C12	H121	sing	1.10Å	0.00Å
C12	H122	sing	1.10Å	0.00Å
C13	C14	doub	1.38Å	0.00Å	Aromatic
C13	C18	sing	1.42Å	0.00Å	Aromatic
C14	C15	sing	1.49Å	0.00Å
C14	N16	sing	1.37Å	0.00Å	Aromatic
C15	H151	sing	1.09Å	0.00Å
C15	H152	sing	1.09Å	0.00Å
N16	C17	sing	1.38Å	0.00Å	Aromatic
N16	C23	sing	1.45Å	0.00Å
C17	C18	sing	1.40Å	0.00Å	Aromatic
C17	C22	doub	1.40Å	0.00Å	Aromatic
C18	C19	doub	1.41Å	0.00Å	Aromatic
C19	C20	sing	1.40Å	0.00Å	Aromatic
C19	H19	sing	1.09Å	0.00Å
C20	C21	doub	1.39Å	0.00Å	Aromatic
C20	H20	sing	1.09Å	0.00Å
C21	C22	sing	1.40Å	0.00Å	Aromatic
C21	H21	sing	1.09Å	0.00Å
C22	H22	sing	1.09Å	0.00Å
C23	C24	sing	1.50Å	0.00Å
C23	H231	sing	1.10Å	0.00Å
C23	H232	sing	1.10Å	0.00Å
C24	C25	sing	1.39Å	0.00Å	Aromatic
C24	C30	doub	1.39Å	0.00Å	Aromatic
C25	C26	doub	1.39Å	0.00Å	Aromatic
C25	H25	sing	1.09Å	0.00Å
C26	C27	sing	1.40Å	0.00Å	Aromatic
C26	H26	sing	1.09Å	0.00Å
C27	O28	sing	1.36Å	0.00Å
C27	C29	doub	1.39Å	0.00Å	Aromatic
O28	H28	sing	0.97Å	0.00Å
C29	C30	sing	1.40Å	0.00Å	Aromatic
C29	H29	sing	1.09Å	0.00Å
C30	H30	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	O01	HO1	109.5°	110.3°
O01	C02	C03	120.6°	120.0°
O01	C02	C07	119.4°	120.0°
C03	C02	C07	119.9°	120.0°
C02	C03	C04	120.1°	120.0°
C02	C03	HC3	120.0°	120.3°
C02	C07	C06	120.2°	119.9°
C02	C07	HC7	119.9°	120.4°
C04	C03	HC3	119.9°	119.7°
C03	C04	C05	119.6°	119.9°
C03	C04	HC4	120.2°	119.3°
C05	C04	HC4	120.2°	120.8°
C04	C05	C06	120.1°	120.4°
C04	C05	C08	120.5°	119.9°
C06	C05	C08	119.4°	119.8°
C05	C06	C07	120.1°	119.8°
C05	C06	HC6	120.0°	120.9°
C05	C08	O09	118.0°	116.3°
C05	C08	N10	118.1°	118.2°
C07	C06	HC6	120.0°	119.3°
C06	C07	HC7	119.9°	119.7°
O09	C08	N10	123.9°	125.5°
C08	N10	C11	74.8°	119.0°
C08	N10	C15	74.8°	124.3°
C11	N10	C15	0.0°	116.7°
N10	C11	C12	90.0°	111.7°
N10	C11	H111	90.0°	106.7°
N10	C11	H112	90.0°	110.8°
N10	C15	C14	90.0°	109.0°
N10	C15	H151	90.0°	110.4°
N10	C15	H152	90.0°	107.1°
C12	C11	H111	90.0°	110.4°
C12	C11	H112	90.0°	109.8°
C11	C12	C13	90.0°	109.9°
C11	C12	H121	90.0°	109.8°
C11	C12	H122	90.0°	109.6°
H111	C11	H112	90.0°	107.4°
C13	C12	H121	90.0°	111.0°
C13	C12	H122	90.0°	108.7°
C12	C13	C14	90.0°	121.3°
C12	C13	C18	90.0°	131.1°
H121	C12	H122	90.0°	107.8°
C14	C13	C18	90.0°	107.6°
C13	C14	C15	90.0°	126.7°
C13	C14	N16	90.0°	108.4°
C13	C18	C17	90.0°	106.8°
C13	C18	C19	90.0°	134.4°
C15	C14	N16	90.0°	124.9°
C14	C15	H151	90.0°	110.8°
C14	C15	H152	90.0°	110.5°
C14	N16	C17	90.0°	109.7°
C14	N16	C23	90.0°	125.3°
H151	C15	H152	90.0°	108.9°
C17	N16	C23	90.0°	125.0°
N16	C17	C18	90.0°	107.5°
N16	C17	C22	90.0°	130.0°
N16	C23	C24	90.0°	111.4°
N16	C23	H231	90.0°	108.2°
N16	C23	H232	90.0°	108.1°
C18	C17	C22	90.0°	122.5°
C17	C18	C19	90.0°	118.7°
C17	C22	C21	90.0°	117.7°
C17	C22	H22	90.0°	121.4°
C18	C19	C20	90.0°	119.2°
C18	C19	H19	90.0°	120.8°
C20	C19	H19	90.0°	120.0°
C19	C20	C21	90.0°	120.8°
C19	C20	H20	90.0°	119.5°
C21	C20	H20	90.0°	119.7°
C20	C21	C22	90.0°	121.0°
C20	C21	H21	90.0°	119.5°
C22	C21	H21	90.0°	119.4°
C21	C22	H22	90.0°	120.9°
C24	C23	H231	90.0°	111.2°
C24	C23	H232	90.0°	111.1°
C23	C24	C25	90.0°	119.5°
C23	C24	C30	90.0°	119.5°
H231	C23	H232	90.0°	106.5°
C25	C24	C30	90.0°	121.0°
C24	C25	C26	90.0°	119.5°
C24	C25	H25	90.0°	121.0°
C24	C30	C29	90.0°	119.5°
C24	C30	H30	90.0°	121.0°
C26	C25	H25	90.0°	119.5°
C25	C26	C27	90.0°	120.0°
C25	C26	H26	90.0°	119.7°
C27	C26	H26	90.0°	120.3°
C26	C27	O28	90.0°	120.1°
C26	C27	C29	90.0°	120.0°
O28	C27	C29	90.0°	120.0°
C27	O28	H28	90.0°	110.3°
C27	C29	C30	90.0°	120.0°
C27	C29	H29	90.0°	120.4°
C30	C29	H29	90.0°	119.6°
C29	C30	H30	90.0°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	C03	C07	180.0°	180.0°
O01	C02	C03	C04	179.9°	180.0°
O01	C02	C03	HC3	0.1°	0.1°
O01	C02	C07	C06	179.9°	180.0°
O01	C02	C07	HC7	0.1°	0.0°
HO1	O01	C02	C03	6.4°	4.1°
HO1	O01	C02	C07	173.5°	175.9°
C02	C03	C04	HC3	180.0°	179.9°
C02	C03	C04	C05	0.2°	0.0°
C02	C03	C04	HC4	179.8°	180.0°
C03	C02	C07	C06	0.1°	0.0°
C03	C02	C07	HC7	179.9°	180.0°
C07	C02	C03	C04	0.1°	0.0°
C07	C02	C03	HC3	179.9°	179.9°
C02	C07	C06	C05	0.2°	0.0°
C02	C07	C06	HC7	180.0°	180.0°
C02	C07	C06	HC6	179.8°	180.0°
C03	C04	C05	HC4	180.0°	180.0°
C03	C04	C05	C06	0.1°	0.0°
C03	C04	C05	C08	179.9°	180.0°
HC3	C03	C04	C05	179.8°	179.9°
HC3	C03	C04	HC4	0.2°	0.1°
C04	C05	C06	C08	180.0°	180.0°
C04	C05	C06	C07	0.1°	0.0°
C04	C05	C06	HC6	179.9°	180.0°
C04	C05	C08	O09	2.4°	89.6°
C04	C05	C08	N10	178.0°	90.0°
HC4	C04	C05	C06	179.9°	180.0°
HC4	C04	C05	C08	0.1°	0.0°
C05	C06	C07	HC6	180.0°	180.0°
C05	C06	C07	HC7	179.8°	179.9°
C06	C05	C08	O09	177.6°	90.4°
C06	C05	C08	N10	2.0°	90.0°
C08	C05	C06	C07	179.9°	180.0°
C08	C05	C06	HC6	0.1°	0.0°
C05	C08	O09	N10	179.6°	179.5°
C05	C08	N10	C11	3.0°	177.1°
C05	C08	N10	C15	3.0°	0.4°
HC6	C06	C07	HC7	0.2°	0.0°
O09	C08	N10	C11	176.5°	2.4°
O09	C08	N10	C15	176.5°	180.0°
C08	N10	C11	C15	90.0°	177.8°
C08	N10	C11	C12	90.0°	122.8°
C08	N10	C11	H111	90.0°	116.5°
C08	N10	C11	H112	90.0°	0.1°
C08	N10	C15	C14	90.0°	145.0°
C08	N10	C15	H151	90.0°	23.0°
C08	N10	C15	H152	90.0°	95.4°
N10	C11	C12	H111	90.0°	118.5°
N10	C11	C12	H112	90.0°	123.3°
N10	C11	H111	H112	90.0°	118.8°
N10	C11	C12	C13	90.0°	47.0°
N10	C11	C12	H121	90.0°	169.4°
N10	C11	C12	H122	90.0°	72.4°
C11	N10	C15	C14	90.0°	37.4°
C11	N10	C15	H151	90.0°	159.3°
C11	N10	C15	H152	90.0°	82.2°
C15	N10	C11	C12	90.0°	59.4°
C15	N10	C11	H111	90.0°	61.3°
C15	N10	C11	H112	90.0°	177.8°
N10	C15	C14	C13	90.0°	8.1°
N10	C15	C14	H151	90.0°	121.7°
N10	C15	C14	H152	90.0°	117.5°
N10	C15	C14	N16	90.0°	172.6°
N10	C15	H151	H152	90.0°	117.3°
C12	C11	H111	H112	90.0°	119.6°
C11	C12	C13	H121	90.0°	121.7°
C11	C12	C13	H122	90.0°	119.9°
C11	C12	H121	H122	90.0°	119.4°
C11	C12	C13	C14	90.0°	20.2°
C11	C12	C13	C18	90.0°	160.6°
H111	C11	C12	C13	90.0°	71.5°
H111	C11	C12	H121	90.0°	50.9°
H111	C11	C12	H122	90.0°	169.1°
H112	C11	C12	C13	90.0°	170.3°
H112	C11	C12	H121	90.0°	67.3°
H112	C11	C12	H122	90.0°	51.0°
C13	C12	H121	H122	90.0°	119.0°
C12	C13	C14	C18	90.0°	179.4°
C12	C13	C14	C15	90.0°	1.0°
C12	C13	C14	N16	90.0°	179.7°
C12	C13	C18	C17	90.0°	179.6°
C12	C13	C18	C19	90.0°	0.4°
H121	C12	C13	C14	90.0°	141.8°
H121	C12	C13	C18	90.0°	38.9°
H122	C12	C13	C14	90.0°	99.7°
H122	C12	C13	C18	90.0°	79.5°
C13	C14	C15	N16	90.0°	179.2°
C13	C14	C15	H151	90.0°	129.9°
C13	C14	C15	H152	90.0°	109.3°
C13	C14	N16	C17	90.0°	0.3°
C13	C14	N16	C23	90.0°	179.9°
C14	C13	C18	C17	90.0°	0.3°
C14	C13	C18	C19	90.0°	179.7°
C18	C13	C14	C15	90.0°	179.6°
C18	C13	C14	N16	90.0°	0.3°
C13	C18	C17	N16	90.0°	0.1°
C13	C18	C17	C19	90.0°	180.0°
C13	C18	C17	C22	90.0°	180.0°
C13	C18	C19	C20	90.0°	180.0°
C13	C18	C19	H19	90.0°	0.1°
C14	C15	H151	H152	90.0°	121.8°
C15	C14	N16	C17	90.0°	179.6°
C15	C14	N16	C23	90.0°	0.5°
N16	C14	C15	H151	90.0°	50.9°
N16	C14	C15	H152	90.0°	69.9°
C14	N16	C17	C23	90.0°	179.9°
C14	N16	C17	C18	90.0°	0.1°
C14	N16	C17	C22	90.0°	179.8°
C14	N16	C23	C24	90.0°	90.1°
C14	N16	C23	H231	90.0°	147.3°
C14	N16	C23	H232	90.0°	32.3°
N16	C17	C18	C22	90.0°	179.9°
N16	C17	C18	C19	90.0°	179.9°
N16	C17	C22	C21	90.0°	179.9°
N16	C17	C22	H22	90.0°	0.0°
C17	N16	C23	C24	90.0°	90.0°
C17	N16	C23	H231	90.0°	32.6°
C17	N16	C23	H232	90.0°	147.6°
C23	N16	C17	C18	90.0°	180.0°
C23	N16	C17	C22	90.0°	0.0°
N16	C23	C24	H231	90.0°	120.8°
N16	C23	C24	H232	90.0°	120.7°
N16	C23	H231	H232	90.0°	116.1°
N16	C23	C24	C25	90.0°	89.9°
N16	C23	C24	C30	90.0°	90.0°
C17	C18	C19	C20	90.0°	0.0°
C17	C18	C19	H19	90.0°	179.9°
C18	C17	C22	C21	90.0°	0.1°
C18	C17	C22	H22	90.0°	179.9°
C22	C17	C18	C19	90.0°	0.0°
C17	C22	C21	C20	90.0°	0.0°
C17	C22	C21	H22	90.0°	179.9°
C17	C22	C21	H21	90.0°	180.0°
C18	C19	C20	H19	90.0°	179.9°
C18	C19	C20	C21	90.0°	0.0°
C18	C19	C20	H20	90.0°	180.0°
C19	C20	C21	H20	90.0°	179.9°
C19	C20	C21	C22	90.0°	0.0°
C19	C20	C21	H21	90.0°	180.0°
H19	C19	C20	C21	90.0°	180.0°
H19	C19	C20	H20	90.0°	0.1°
C20	C21	C22	H21	90.0°	180.0°
C20	C21	C22	H22	90.0°	179.9°
H20	C20	C21	C22	90.0°	179.9°
H20	C20	C21	H21	90.0°	0.0°
H21	C21	C22	H22	90.0°	0.1°
C24	C23	H231	H232	90.0°	121.2°
C23	C24	C25	C30	90.0°	179.9°
C23	C24	C25	C26	90.0°	180.0°
C23	C24	C25	H25	90.0°	0.0°
C23	C24	C30	C29	90.0°	180.0°
C23	C24	C30	H30	90.0°	0.0°
H231	C23	C24	C25	90.0°	149.2°
H231	C23	C24	C30	90.0°	30.9°
H232	C23	C24	C25	90.0°	30.7°
H232	C23	C24	C30	90.0°	149.3°
C24	C25	C26	H25	90.0°	180.0°
C24	C25	C26	C27	90.0°	0.0°
C24	C25	C26	H26	90.0°	180.0°
C25	C24	C30	C29	90.0°	0.0°
C25	C24	C30	H30	90.0°	180.0°
C30	C24	C25	C26	90.0°	0.1°
C30	C24	C25	H25	90.0°	180.0°
C24	C30	C29	C27	90.0°	0.0°
C24	C30	C29	H30	90.0°	180.0°
C24	C30	C29	H29	90.0°	180.0°
C25	C26	C27	H26	90.0°	180.0°
C25	C26	C27	O28	90.0°	179.9°
C25	C26	C27	C29	90.0°	0.0°
H25	C25	C26	C27	90.0°	180.0°
H25	C25	C26	H26	90.0°	0.0°
C26	C27	O28	C29	90.0°	179.9°
C26	C27	O28	H28	90.0°	134.7°
C26	C27	C29	C30	90.0°	0.0°
C26	C27	C29	H29	90.0°	180.0°
H26	C26	C27	O28	90.0°	0.1°
H26	C26	C27	C29	90.0°	180.0°
O28	C27	C29	C30	90.0°	179.9°
O28	C27	C29	H29	90.0°	0.1°
C29	C27	O28	H28	90.0°	45.1°
C27	C29	C30	H29	90.0°	180.0°
C27	C29	C30	H30	90.0°	180.0°
H29	C29	C30	H30	90.0°	0.0°

Definition date:	2001-02-14
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB