669

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	sing	1.34Å	1.36Å
O01	H01	sing	0.97Å	0.95Å
C02	O03	doub	1.21Å	1.25Å
C02	C04	sing	1.51Å	1.52Å
C04	C05	sing	1.53Å	1.55Å
C04	H041	sing	1.09Å	1.11Å
C04	H042	sing	1.09Å	1.11Å
C05	C06	sing	1.53Å	1.53Å
C05	H051	sing	1.09Å	1.12Å
C05	H052	sing	1.09Å	1.11Å
C06	C07	sing	1.53Å	1.51Å
C06	H061	sing	1.09Å	1.12Å
C06	H062	sing	1.09Å	1.11Å
C07	C08	sing	1.53Å	1.54Å
C07	H071	sing	1.09Å	1.12Å
C07	H072	sing	1.09Å	1.12Å
C08	N09	sing	1.46Å	1.49Å
C08	H081	sing	1.09Å	1.11Å
C08	H082	sing	1.09Å	1.11Å
N09	C10	sing	1.38Å	1.44Å	Aromatic
N09	C27	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.36Å	1.41Å	Aromatic
C10	C28	sing	1.47Å	1.46Å
C11	C12	sing	1.42Å	1.38Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.40Å	1.42Å	Aromatic
C12	C27	doub	1.41Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	O15	sing	1.36Å	1.36Å
C14	C25	sing	1.39Å	1.41Å	Aromatic
O15	C16	sing	1.43Å	1.44Å
C16	C17	sing	1.51Å	1.51Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.12Å
C17	C18	sing	1.38Å	1.45Å	Aromatic
C17	C23	doub	1.38Å	1.45Å	Aromatic
C18	CL9	sing	1.74Å	1.74Å
C18	C20	doub	1.38Å	1.42Å	Aromatic
C20	C21	sing	1.38Å	1.42Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.38Å	1.42Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.38Å	1.42Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	CL4	sing	1.74Å	1.74Å
C25	C26	doub	1.38Å	1.40Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	C27	sing	1.39Å	1.44Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C28	O29	sing	1.35Å	1.22Å
C28	O30	doub	1.22Å	1.35Å
O29	H29	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	O01	H01	121.7°	120.1°
O01	C02	O03	121.7°	120.0°
O01	C02	C04	110.4°	120.0°
O03	C02	C04	127.9°	120.0°
C02	C04	C05	113.3°	109.5°
C02	C04	H041	110.8°	109.5°
C02	C04	H042	110.8°	109.5°
C05	C04	H041	110.8°	109.5°
C05	C04	H042	110.8°	109.4°
C04	C05	C06	112.3°	109.5°
C04	C05	H051	111.2°	109.4°
C04	C05	H052	111.1°	109.5°
H041	C04	H042	99.5°	109.5°
C06	C05	H051	111.1°	109.5°
C06	C05	H052	111.2°	109.5°
C05	C06	C07	113.3°	109.5°
C05	C06	H061	110.8°	109.4°
C05	C06	H062	110.8°	109.5°
H051	C05	H052	99.2°	109.5°
C07	C06	H061	110.8°	109.5°
C07	C06	H062	110.8°	109.5°
C06	C07	C08	113.0°	109.5°
C06	C07	H071	110.9°	109.4°
C06	C07	H072	110.9°	109.4°
H061	C06	H062	99.6°	109.4°
C08	C07	H071	110.9°	109.5°
C08	C07	H072	110.9°	109.5°
C07	C08	N09	113.3°	109.5°
C07	C08	H081	110.8°	109.5°
C07	C08	H082	110.8°	109.5°
H071	C07	H072	99.4°	109.6°
N09	C08	H081	110.8°	109.5°
N09	C08	H082	110.8°	109.5°
C08	N09	C10	126.0°	125.6°
C08	N09	C27	124.1°	125.6°
H081	C08	H082	99.5°	109.4°
C10	N09	C27	109.9°	108.7°
N09	C10	C11	106.8°	109.1°
N09	C10	C28	125.6°	125.4°
N09	C27	C12	104.4°	107.4°
N09	C27	C26	134.4°	133.0°
C11	C10	C28	127.6°	125.4°
C10	C11	C12	106.0°	107.8°
C10	C11	H11	127.9°	126.1°
C10	C28	O29	126.9°	120.0°
C10	C28	O30	112.7°	120.0°
C12	C11	H11	126.0°	126.1°
C11	C12	C13	127.8°	133.3°
C11	C12	C27	112.9°	107.0°
C13	C12	C27	119.3°	119.7°
C12	C13	C14	118.5°	119.7°
C12	C13	H13	120.5°	120.2°
C12	C27	C26	121.2°	119.6°
C14	C13	H13	121.0°	120.2°
C13	C14	O15	120.4°	119.8°
C13	C14	C25	122.7°	120.4°
O15	C14	C25	116.9°	119.8°
C14	O15	C16	120.2°	106.8°
C14	C25	C26	118.4°	120.6°
C14	C25	H25	121.1°	119.8°
O15	C16	C17	105.3°	109.4°
O15	C16	H161	113.8°	109.5°
O15	C16	H162	113.8°	109.5°
C17	C16	H161	113.8°	109.5°
C17	C16	H162	113.8°	109.4°
C16	C17	C18	120.1°	120.0°
C16	C17	C23	120.5°	120.0°
H161	C16	H162	96.7°	109.5°
C18	C17	C23	119.4°	120.0°
C17	C18	CL9	123.8°	120.0°
C17	C18	C20	119.5°	120.0°
C17	C23	C22	119.5°	120.0°
C17	C23	CL4	124.0°	120.0°
CL9	C18	C20	116.7°	120.0°
C18	C20	C21	120.8°	120.0°
C18	C20	H20	119.6°	120.0°
C21	C20	H20	119.6°	120.0°
C20	C21	C22	120.3°	120.1°
C20	C21	H21	119.8°	120.0°
C22	C21	H21	119.9°	119.9°
C21	C22	C23	120.6°	120.0°
C21	C22	H22	119.7°	120.0°
C23	C22	H22	119.7°	120.0°
C22	C23	CL4	116.5°	120.0°
C26	C25	H25	120.5°	119.7°
C25	C26	C27	120.0°	120.0°
C25	C26	H26	118.5°	120.0°
C27	C26	H26	121.5°	120.0°
O29	C28	O30	120.4°	120.0°
C28	O29	H29	126.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	O03	C04	179.4°	180.0°
O01	C02	C04	C05	54.3°	180.0°
O01	C02	C04	H041	179.5°	60.0°
O01	C02	C04	H042	71.0°	60.0°
H01	O01	C02	O03	180.0°	0.0°
H01	O01	C02	C04	0.5°	180.0°
O03	C02	C04	C05	125.2°	0.0°
O03	C02	C04	H041	0.1°	120.0°
O03	C02	C04	H042	109.5°	120.0°
C02	C04	C05	H041	125.3°	120.0°
C02	C04	C05	H042	125.3°	120.0°
C02	C04	H041	H042	116.7°	120.0°
C02	C04	C05	C06	45.5°	180.0°
C02	C04	C05	H051	170.8°	60.0°
C02	C04	C05	H052	79.8°	60.0°
C05	C04	H041	H042	116.7°	120.0°
C04	C05	C06	H051	125.3°	120.0°
C04	C05	C06	H052	125.3°	120.1°
C04	C05	H051	H052	117.0°	120.0°
C04	C05	C06	C07	165.3°	180.0°
C04	C05	C06	H061	69.4°	60.0°
C04	C05	C06	H062	40.1°	59.9°
H041	C04	C05	C06	79.7°	60.0°
H041	C04	C05	H051	45.5°	180.0°
H041	C04	C05	H052	155.0°	60.0°
H042	C04	C05	C06	170.8°	60.0°
H042	C04	C05	H051	63.9°	60.0°
H042	C04	C05	H052	45.5°	180.0°
C06	C05	H051	H052	117.0°	120.0°
C05	C06	C07	H061	125.2°	120.0°
C05	C06	C07	H062	125.3°	120.1°
C05	C06	H061	H062	116.7°	120.0°
C05	C06	C07	C08	72.4°	180.0°
C05	C06	C07	H071	162.3°	60.1°
C05	C06	C07	H072	52.8°	60.0°
H051	C05	C06	C07	40.0°	60.0°
H051	C05	C06	H061	165.3°	180.0°
H051	C05	C06	H062	85.2°	60.0°
H052	C05	C06	C07	69.4°	59.9°
H052	C05	C06	H061	55.8°	60.0°
H052	C05	C06	H062	165.3°	NaN°
C07	C06	H061	H062	116.7°	120.0°
C06	C07	C08	H071	125.3°	120.0°
C06	C07	C08	H072	125.2°	119.9°
C06	C07	H071	H072	116.8°	120.0°
C06	C07	C08	N09	84.8°	180.0°
C06	C07	C08	H081	40.5°	60.0°
C06	C07	C08	H082	150.0°	60.0°
H061	C06	C07	C08	52.8°	60.0°
H061	C06	C07	H071	72.5°	180.0°
H061	C06	C07	H072	178.1°	60.0°
H062	C06	C07	C08	162.3°	60.0°
H062	C06	C07	H071	37.1°	60.0°
H062	C06	C07	H072	72.4°	180.0°
C08	C07	H071	H072	116.8°	120.1°
C07	C08	N09	H081	125.3°	120.0°
C07	C08	N09	H082	125.3°	120.0°
C07	C08	H081	H082	116.7°	120.0°
C07	C08	N09	C10	126.6°	90.0°
C07	C08	N09	C27	51.7°	90.2°
H071	C07	C08	N09	150.0°	60.1°
H071	C07	C08	H081	84.8°	180.0°
H071	C07	C08	H082	24.7°	60.0°
H072	C07	C08	N09	40.5°	60.0°
H072	C07	C08	H081	165.7°	59.9°
H072	C07	C08	H082	84.8°	179.9°
N09	C08	H081	H082	116.7°	120.0°
C08	N09	C10	C27	178.5°	179.8°
C08	N09	C10	C11	176.8°	179.9°
C08	N09	C10	C28	6.0°	0.0°
C08	N09	C27	C12	177.3°	179.8°
C08	N09	C27	C26	4.3°	0.7°
H081	C08	N09	C10	1.3°	30.0°
H081	C08	N09	C27	176.9°	149.7°
H082	C08	N09	C10	108.1°	150.0°
H082	C08	N09	C27	73.6°	29.8°
N09	C10	C11	C28	177.2°	180.0°
N09	C10	C11	C12	1.4°	0.0°
N09	C10	C11	H11	178.5°	180.0°
C10	N09	C27	C12	1.2°	0.4°
C10	N09	C27	C26	177.2°	179.5°
N09	C10	C28	O29	33.0°	0.0°
N09	C10	C28	O30	147.6°	180.0°
C27	N09	C10	C11	1.7°	0.2°
C27	N09	C10	C28	175.6°	179.8°
N09	C27	C12	C11	0.3°	0.3°
N09	C27	C12	C13	179.3°	179.8°
N09	C27	C12	C26	178.7°	179.3°
N09	C27	C26	C25	178.3°	179.6°
N09	C27	C26	H26	1.7°	0.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	178.2°	180.0°
C10	C11	C12	C27	0.7°	0.2°
C11	C10	C28	O29	143.7°	179.9°
C11	C10	C28	O30	35.8°	0.0°
C28	C10	C11	C12	175.7°	180.0°
C28	C10	C11	H11	4.3°	0.0°
C10	C28	O29	O30	179.5°	180.0°
C10	C28	O29	H29	180.0°	180.0°
C11	C12	C13	C27	178.9°	179.8°
C11	C12	C13	C14	178.3°	180.0°
C11	C12	C13	H13	1.7°	0.1°
C11	C12	C27	C26	178.4°	179.6°
H11	C11	C12	C13	1.8°	0.1°
H11	C11	C12	C27	179.2°	179.8°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	O15	179.2°	180.0°
C12	C13	C14	C25	0.1°	0.0°
C13	C12	C27	C26	0.7°	0.5°
C27	C12	C13	C14	0.6°	0.2°
C27	C12	C13	H13	179.4°	179.7°
C12	C27	C26	C25	0.1°	0.6°
C12	C27	C26	H26	179.9°	179.8°
C13	C14	O15	C25	179.2°	180.0°
C13	C14	O15	C16	16.4°	180.0°
C13	C14	C25	C26	0.6°	0.1°
C13	C14	C25	H25	179.4°	180.0°
H13	C13	C14	O15	0.8°	0.0°
H13	C13	C14	C25	179.9°	180.0°
C14	O15	C16	C17	165.5°	180.0°
C14	O15	C16	H161	69.3°	60.0°
C14	O15	C16	H162	40.2°	60.0°
O15	C14	C25	C26	179.8°	180.0°
O15	C14	C25	H25	0.2°	0.0°
C25	C14	O15	C16	164.4°	0.0°
C14	C25	C26	H25	180.0°	179.9°
C14	C25	C26	C27	0.5°	0.4°
C14	C25	C26	H26	179.5°	180.0°
O15	C16	C17	H161	125.3°	120.0°
O15	C16	C17	H162	125.3°	120.0°
O15	C16	H161	H162	119.7°	120.0°
O15	C16	C17	C18	89.3°	90.3°
O15	C16	C17	C23	88.5°	90.0°
C17	C16	H161	H162	119.7°	120.0°
C16	C17	C18	C23	177.8°	179.7°
C16	C17	C18	CL9	0.6°	0.3°
C16	C17	C18	C20	178.4°	179.8°
C16	C17	C23	C22	178.1°	179.9°
C16	C17	C23	CL4	1.9°	0.0°
H161	C16	C17	C18	36.0°	149.7°
H161	C16	C17	C23	146.3°	30.0°
H162	C16	C17	C18	145.4°	29.7°
H162	C16	C17	C23	36.8°	150.0°
C17	C18	CL9	C20	177.8°	179.5°
C17	C18	C20	C21	0.6°	0.5°
C17	C18	C20	H20	179.4°	179.7°
C18	C17	C23	C22	0.3°	0.2°
C18	C17	C23	CL4	179.7°	179.7°
C23	C17	C18	CL9	177.1°	180.0°
C23	C17	C18	C20	0.6°	0.5°
C17	C23	C22	C21	0.1°	0.0°
C17	C23	C22	CL4	180.0°	179.9°
C17	C23	C22	H22	179.9°	180.0°
CL9	C18	C20	C21	177.3°	180.0°
CL9	C18	C20	H20	2.7°	0.2°
C18	C20	C21	H20	180.0°	179.8°
C18	C20	C21	C22	0.3°	0.3°
C18	C20	C21	H21	179.7°	179.7°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.1°	0.0°
C20	C21	C22	H22	179.9°	180.0°
H20	C20	C21	C22	179.7°	180.0°
H20	C20	C21	H21	0.3°	0.1°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	CL4	179.9°	180.0°
H21	C21	C22	C23	180.0°	180.0°
H21	C21	C22	H22	0.0°	0.1°
H22	C22	C23	CL4	0.1°	0.1°
C25	C26	C27	H26	180.0°	179.6°
H25	C25	C26	C27	179.5°	179.7°
H25	C25	C26	H26	0.5°	0.1°
O30	C28	O29	H29	0.6°	0.0°

Definition date:	2002-10-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1MZS