4Q9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	S02	doub	1.42Å	1.44Å
S02	C03	sing	1.81Å	2.01Å
S02	O24	sing	1.52Å	1.48Å
S02	O32	doub	1.42Å	1.45Å
C03	C04	sing	1.56Å	1.28Å
C03	C23	sing	1.55Å	1.37Å
C04	C05	sing	1.53Å	1.34Å
C05	C06	sing	1.47Å	1.52Å
C05	C13	doub	1.36Å	1.48Å
C06	C07	doub	1.40Å	1.40Å	Aromatic
C06	C12	sing	1.40Å	1.39Å	Aromatic
C07	C08	sing	1.38Å	1.40Å	Aromatic
C08	C09	doub	1.39Å	1.40Å	Aromatic
C09	O10	sing	1.36Å	1.38Å
C09	C11	sing	1.39Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.47Å	1.51Å
C13	C21	sing	1.53Å	1.37Å
C14	C15	doub	1.40Å	1.39Å	Aromatic
C14	C20	sing	1.40Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C17	O18	sing	1.36Å	1.38Å
C17	C19	sing	1.39Å	1.39Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C21	C23	sing	1.56Å	1.24Å
O24	C25	sing	1.36Å	1.41Å
C25	C26	doub	1.39Å	1.39Å	Aromatic
C25	C30	sing	1.39Å	1.40Å	Aromatic
C26	C27	sing	1.38Å	1.39Å	Aromatic
C27	C28	doub	1.38Å	1.39Å	Aromatic
C28	C29	sing	1.38Å	1.39Å	Aromatic
C29	C30	doub	1.38Å	1.39Å	Aromatic
C30	C31	sing	1.51Å	1.49Å
C04	O22	sing	1.47Å	1.66Å
C03	H1	sing	1.09Å	1.10Å
C04	H2	sing	1.09Å	1.10Å
C07	H3	sing	1.08Å	1.08Å
C08	H4	sing	1.08Å	1.08Å
O10	H5	sing	0.97Å	0.95Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
O18	H10	sing	0.97Å	0.95Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.09Å	1.10Å
C23	H16	sing	1.09Å	1.10Å
C23	H17	sing	1.09Å	1.10Å
C26	H18	sing	1.08Å	1.08Å
C27	H19	sing	1.08Å	1.08Å
C28	H20	sing	1.08Å	1.08Å
C29	H21	sing	1.08Å	1.08Å
C31	H22	sing	1.09Å	1.10Å
C31	H23	sing	1.09Å	1.10Å
C31	H24	sing	1.09Å	1.10Å
O22	C21	sing	1.47Å	1.67Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	S02	C03	110.9°	110.6°
O01	S02	O24	112.8°	104.2°
O01	S02	O32	102.8°	121.0°
C03	S02	O24	109.4°	104.5°
C03	S02	O32	109.8°	110.5°
S02	C03	C04	109.9°	110.9°
S02	C03	C23	111.6°	110.9°
S02	C03	H1	103.5°	110.9°
O24	S02	O32	110.8°	104.3°
S02	O24	C25	121.4°	114.0°
C04	C03	C23	110.3°	101.9°
C03	C04	C05	107.1°	105.1°
C03	C04	O22	98.3°	101.1°
C04	C03	H1	111.5°	110.9°
C03	C04	H2	118.9°	115.6°
C03	C23	C21	109.4°	102.0°
C23	C03	H1	110.0°	111.0°
C03	C23	H16	109.5°	110.9°
C03	C23	H17	109.5°	110.9°
C04	C05	C06	121.0°	127.0°
C04	C05	C13	105.5°	106.0°
C05	C04	O22	99.8°	100.7°
C05	C04	H2	117.4°	115.6°
C06	C05	C13	133.4°	127.0°
C05	C06	C07	139.8°	120.1°
C05	C06	C12	100.3°	120.1°
C05	C13	C14	132.6°	127.0°
C05	C13	C21	107.3°	106.0°
C07	C06	C12	119.7°	119.8°
C06	C07	C08	120.1°	119.9°
C06	C07	H3	119.9°	120.0°
C06	C12	C11	120.3°	119.9°
C06	C12	H7	119.8°	120.1°
C07	C08	C09	120.0°	120.1°
C08	C07	H3	120.0°	120.0°
C07	C08	H4	120.0°	120.0°
C08	C09	O10	120.0°	119.9°
C08	C09	C11	120.1°	120.2°
C09	C08	H4	120.0°	119.9°
O10	C09	C11	119.9°	119.9°
C09	O10	H5	109.5°	114.1°
C09	C11	C12	119.7°	120.1°
C09	C11	H6	120.1°	120.0°
C12	C11	H6	120.1°	120.0°
C11	C12	H7	119.8°	120.0°
C14	C13	C21	120.0°	127.0°
C13	C14	C15	108.6°	120.1°
C13	C14	C20	130.8°	120.1°
C13	C21	C23	114.1°	105.1°
C13	C21	H13	115.9°	115.7°
C13	C21	O22	97.9°	100.7°
C15	C14	C20	120.5°	119.8°
C14	C15	C16	118.6°	119.9°
C14	C15	H8	120.7°	120.1°
C14	C20	C19	120.8°	119.9°
C14	C20	H12	119.6°	120.0°
C15	C16	C17	120.4°	120.2°
C16	C15	H8	120.7°	120.1°
C15	C16	H9	119.8°	119.9°
C16	C17	O18	120.9°	119.9°
C16	C17	C19	120.5°	120.2°
C17	C16	H9	119.8°	120.0°
O18	C17	C19	118.6°	119.9°
C17	O18	H10	109.5°	114.0°
C17	C19	C20	119.1°	120.1°
C17	C19	H11	120.5°	119.9°
C20	C19	H11	120.5°	119.9°
C19	C20	H12	119.6°	120.1°
C23	C21	H13	119.0°	115.6°
C21	C23	H16	109.5°	111.0°
C21	C23	H17	109.5°	110.9°
C23	C21	O22	94.0°	101.0°
O24	C25	C26	119.1°	120.1°
O24	C25	C30	121.3°	120.0°
C26	C25	C30	119.6°	119.9°
C25	C26	C27	120.0°	119.9°
C25	C26	H18	120.0°	120.0°
C25	C30	C29	120.3°	119.9°
C25	C30	C31	121.1°	120.0°
C26	C27	C28	120.1°	120.0°
C27	C26	H18	120.0°	120.0°
C26	C27	H19	119.9°	120.0°
C27	C28	C29	120.0°	120.1°
C28	C27	H19	119.9°	120.0°
C27	C28	H20	120.0°	119.9°
C28	C29	C30	119.9°	120.1°
C29	C28	H20	120.0°	120.0°
C28	C29	H21	120.1°	119.9°
C29	C30	C31	118.6°	120.0°
C30	C29	H21	120.1°	120.0°
C30	C31	H22	109.5°	109.5°
C30	C31	H23	109.5°	109.5°
C30	C31	H24	109.5°	109.5°
O22	C04	H2	111.9°	116.5°
C04	O22	C21	85.1°	97.0°
H13	C21	O22	111.1°	116.5°
H16	C23	H17	109.5°	110.8°
H22	C31	H23	109.4°	109.4°
H22	C31	H24	109.4°	109.4°
H23	C31	H24	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	S02	C03	O24	125.1°	111.6°
O01	S02	C03	O32	113.0°	136.8°
O01	S02	O24	O32	114.7°	127.8°
O01	S02	C03	C04	67.1°	63.2°
O01	S02	C03	C23	55.7°	49.3°
O01	S02	O24	C25	1.0°	169.0°
O01	S02	C03	H1	173.8°	173.1°
C03	S02	O24	O32	121.3°	116.1°
S02	C03	C04	C23	123.4°	118.1°
S02	C03	C04	H1	114.1°	123.7°
S02	C03	C23	H1	114.2°	123.7°
S02	C03	C04	C05	162.4°	172.2°
S02	C03	C23	C21	138.1°	118.2°
C03	S02	O24	C25	123.0°	74.9°
S02	C03	C04	O22	94.6°	83.4°
S02	C03	C04	H2	26.2°	43.4°
S02	C03	C23	H16	18.2°	0.0°
S02	C03	C23	H17	101.9°	123.7°
O24	S02	C03	C04	58.1°	174.8°
O24	S02	C03	C23	179.2°	62.2°
S02	O24	C25	C26	98.7°	85.6°
S02	O24	C25	C30	81.7°	94.8°
O24	S02	C03	H1	61.0°	61.5°
O32	S02	C03	C04	179.9°	73.6°
O32	S02	C03	C23	57.4°	173.9°
O32	S02	O24	C25	115.7°	41.2°
O32	S02	C03	H1	60.8°	50.1°
C04	C03	C23	H1	123.4°	118.1°
C03	C04	C05	O22	102.0°	104.7°
C03	C04	C05	H2	136.9°	128.8°
C03	C04	C05	C06	116.5°	107.5°
C03	C04	C05	C13	60.4°	72.5°
C04	C03	C23	C21	15.7°	0.0°
C03	C04	O22	H2	125.9°	126.2°
C04	C03	C23	H16	104.3°	118.2°
C04	C03	C23	H17	135.7°	118.2°
C03	C04	O22	C21	50.0°	57.4°
C23	C03	C04	C05	74.2°	69.6°
C03	C23	C21	C13	50.1°	69.6°
C03	C23	C21	H16	120.0°	118.2°
C03	C23	C21	H17	120.0°	118.1°
C23	C03	C04	O22	28.9°	34.8°
C23	C03	C04	H2	149.7°	161.6°
C03	C23	C21	H13	167.3°	161.5°
C03	C23	H16	H17	120.0°	123.7°
C03	C23	C21	O22	50.4°	34.8°
C04	C05	C06	C13	175.8°	179.9°
C04	C05	C06	C07	127.4°	115.0°
C04	C05	C06	C12	47.6°	64.7°
C04	C05	C13	C14	176.5°	180.0°
C04	C05	C13	C21	0.9°	0.0°
C05	C04	O22	H2	125.0°	125.9°
C05	C04	C03	H1	48.3°	48.6°
C05	C04	O22	C21	59.1°	50.5°
C05	C06	C07	C12	174.3°	179.8°
C05	C06	C07	C08	176.9°	180.0°
C05	C06	C12	C11	178.5°	179.7°
C06	C05	C13	C14	0.3°	0.1°
C06	C05	C13	C21	177.2°	180.0°
C06	C05	C04	O22	141.6°	147.8°
C06	C05	C04	H2	20.5°	21.3°
C05	C06	C07	H3	3.1°	0.0°
C05	C06	C12	H7	1.5°	0.0°
C13	C05	C06	C07	48.4°	65.0°
C13	C05	C06	C12	136.6°	115.2°
C05	C13	C14	C21	177.2°	179.9°
C05	C13	C14	C15	46.7°	64.9°
C05	C13	C14	C20	133.7°	115.2°
C05	C13	C21	C23	58.4°	72.5°
C13	C05	C04	O22	41.6°	32.1°
C13	C05	C04	H2	162.7°	158.6°
C05	C13	C21	H13	157.8°	158.7°
C05	C13	C21	O22	39.6°	32.2°
C06	C07	C08	H3	180.0°	180.0°
C06	C07	C08	C09	1.5°	0.0°
C07	C06	C12	C11	2.2°	0.5°
C06	C07	C08	H4	178.5°	180.0°
C07	C06	C12	H7	177.8°	179.7°
C12	C06	C07	C08	2.5°	0.2°
C06	C12	C11	C09	0.9°	0.5°
C06	C12	C11	H7	180.0°	179.8°
C12	C06	C07	H3	177.5°	179.8°
C06	C12	C11	H6	179.1°	179.7°
C07	C08	C09	H4	180.0°	179.9°
C07	C08	C09	O10	180.0°	180.0°
C07	C08	C09	C11	0.2°	0.0°
C08	C09	O10	C11	179.8°	180.0°
C08	C09	C11	C12	0.1°	0.3°
C09	C08	C07	H3	178.5°	180.0°
C08	C09	O10	H5	180.0°	90.0°
C08	C09	C11	H6	179.9°	180.0°
O10	C09	C11	C12	179.7°	179.7°
O10	C09	C08	H4	0.0°	0.1°
O10	C09	C11	H6	0.3°	0.0°
C09	C11	C12	H6	180.0°	179.7°
C11	C09	C08	H4	179.8°	179.9°
C11	C09	O10	H5	0.2°	90.0°
C09	C11	C12	H7	179.1°	179.7°
C13	C14	C15	C20	179.6°	179.8°
C13	C14	C15	C16	179.8°	180.0°
C13	C14	C20	C19	179.4°	179.7°
C14	C13	C21	C23	119.5°	107.5°
C13	C14	C15	H8	0.2°	0.0°
C13	C14	C20	H12	0.5°	0.1°
C14	C13	C21	H13	24.4°	21.4°
C14	C13	C21	O22	142.5°	147.9°
C21	C13	C14	C15	136.1°	115.1°
C21	C13	C14	C20	43.5°	64.7°
C13	C21	C23	H13	142.7°	128.9°
C13	C21	C23	O22	100.5°	104.4°
C13	C21	O22	C04	56.7°	50.6°
C13	C21	H13	O22	110.5°	118.0°
C13	C21	C23	H16	170.1°	172.2°
C13	C21	C23	H17	70.0°	48.6°
C14	C15	C16	H8	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.0°
C15	C14	C20	C19	0.1°	0.4°
C14	C15	C16	H9	179.8°	180.0°
C15	C14	C20	H12	179.9°	179.8°
C20	C14	C15	C16	0.2°	0.2°
C14	C20	C19	C17	0.3°	0.5°
C14	C20	C19	H12	180.0°	179.8°
C20	C14	C15	H8	179.9°	179.8°
C14	C20	C19	H11	179.7°	179.8°
C15	C16	C17	H9	180.0°	180.0°
C15	C16	C17	O18	179.9°	180.0°
C15	C16	C17	C19	0.1°	0.0°
C16	C17	O18	C19	179.9°	180.0°
C16	C17	C19	C20	0.2°	0.3°
C17	C16	C15	H8	179.8°	180.0°
C16	C17	O18	H10	180.0°	90.0°
C16	C17	C19	H11	179.8°	180.0°
O18	C17	C19	C20	179.8°	179.7°
O18	C17	C16	H9	0.1°	0.0°
O18	C17	C19	H11	0.2°	0.1°
C17	C19	C20	H11	180.0°	179.8°
C19	C17	C16	H9	180.0°	180.0°
C19	C17	O18	H10	0.1°	90.0°
C17	C19	C20	H12	179.7°	179.7°
C23	C21	O22	C04	58.3°	57.4°
C21	C23	C03	H1	107.7°	118.1°
C23	C21	H13	O22	107.4°	118.5°
C21	C23	H16	H17	120.0°	123.7°
O24	C25	C26	C30	179.6°	179.6°
O24	C25	C26	C27	179.9°	180.0°
O24	C25	C30	C29	179.9°	179.7°
O24	C25	C30	C31	0.2°	0.0°
O24	C25	C26	H18	0.1°	0.1°
C25	C26	C27	H18	180.0°	179.9°
C25	C26	C27	C28	0.3°	0.1°
C26	C25	C30	C29	0.4°	0.6°
C26	C25	C30	C31	179.7°	179.7°
C25	C26	C27	H19	179.7°	179.9°
C30	C25	C26	C27	0.3°	0.4°
C25	C30	C29	C28	0.4°	0.7°
C25	C30	C29	C31	179.9°	179.7°
C30	C25	C26	H18	179.7°	179.8°
C25	C30	C29	H21	179.5°	179.7°
C25	C30	C31	H22	90.0°	86.0°
C25	C30	C31	H23	150.0°	154.0°
C25	C30	C31	H24	30.0°	33.9°
C26	C27	C28	H19	180.0°	180.0°
C26	C27	C28	C29	0.4°	0.1°
C26	C27	C28	H20	179.6°	180.0°
C27	C28	C29	H20	180.0°	179.9°
C27	C28	C29	C30	0.4°	0.4°
C28	C27	C26	H18	179.7°	180.0°
C27	C28	C29	H21	179.5°	180.0°
C28	C29	C30	H21	180.0°	179.7°
C28	C29	C30	C31	179.7°	179.7°
C29	C28	C27	H19	179.6°	179.9°
C30	C29	C28	H20	179.6°	179.7°
C29	C30	C31	H22	89.9°	93.6°
C29	C30	C31	H23	30.1°	26.3°
C29	C30	C31	H24	150.1°	146.4°
C31	C30	C29	H21	0.4°	0.0°
C30	C31	H22	H23	120.0°	120.0°
C30	C31	H22	H24	120.0°	120.0°
C30	C31	H23	H24	120.0°	120.0°
O22	C04	C03	H1	151.3°	153.0°
C04	O22	C21	H13	178.5°	176.5°
H1	C03	C04	H2	87.9°	80.2°
H1	C03	C23	H16	132.3°	123.7°
H1	C03	C23	H17	12.3°	0.1°
H2	C04	O22	C21	175.9°	176.4°
H3	C07	C08	H4	1.5°	0.1°
H6	C11	C12	H7	0.9°	0.0°
H8	C15	C16	H9	0.2°	0.0°
H11	C19	C20	H12	0.3°	0.0°
H13	C21	C23	H16	47.2°	43.3°
H13	C21	C23	H17	72.7°	80.3°
H16	C23	C21	O22	69.6°	83.4°
H17	C23	C21	O22	170.4°	152.9°
H18	C26	C27	H19	0.3°	0.1°
H19	C27	C28	H20	0.3°	0.1°
H20	C28	C29	H21	0.4°	0.1°
H22	C31	H23	H24	120.0°	120.0°

Release date:	2016-05-04
Definition date:	2015-05-08
Last modified:	2016-04-29
Release status:	REL
Processing site:	RCSB
Derived from:	4ZNU