D7U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	S21	sing	1.81Å	1.78Å
O24	S21	doub	1.42Å	1.40Å
S21	O23	doub	1.42Å	1.40Å
S21	C20	sing	1.81Å	1.81Å
C20	C14	sing	1.51Å	1.51Å
C10	C09	sing	1.51Å	1.50Å
C13	C14	doub	1.38Å	1.35Å	Aromatic
C13	C12	sing	1.40Å	1.36Å	Aromatic
C8	C09	sing	1.39Å	1.37Å	Aromatic
C8	C7	doub	1.38Å	1.37Å	Aromatic
C09	C5	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.37Å	Aromatic
O11	C6	doub	1.22Å	1.15Å
C7	C12	sing	1.48Å	1.52Å
C7	N4	sing	1.36Å	1.35Å	Aromatic
C5	C6	sing	1.46Å	1.38Å
C5	N4	sing	1.38Å	1.27Å	Aromatic
C12	C17	doub	1.40Å	1.37Å	Aromatic
C6	N1	sing	1.35Å	1.27Å
N4	C3	sing	1.39Å	1.34Å
C15	N16	doub	1.32Å	1.30Å	Aromatic
N1	C2	sing	1.39Å	1.29Å
C3	C2	doub	1.33Å	1.36Å
C17	N16	sing	1.32Å	1.28Å	Aromatic
C17	O18	sing	1.36Å	1.37Å
O18	C19	sing	1.36Å	1.33Å
F30	C29	sing	1.35Å	1.34Å
C19	C29	doub	1.39Å	1.33Å	Aromatic
C19	C25	sing	1.39Å	1.35Å	Aromatic
C29	C28	sing	1.38Å	1.35Å	Aromatic
C25	C26	doub	1.38Å	1.37Å	Aromatic
C28	C27	doub	1.38Å	1.35Å	Aromatic
C27	C26	sing	1.39Å	1.37Å	Aromatic
C27	F31	sing	1.35Å	1.34Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C13	H131	sing	1.08Å	1.08Å
C15	H151	sing	1.08Å	1.08Å
C20	H202	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C22	H221	sing	1.09Å	1.10Å
C22	H223	sing	1.09Å	1.10Å
C26	H261	sing	1.08Å	1.08Å
C28	H281	sing	1.08Å	1.08Å
C2	H021	sing	1.08Å	1.08Å
C3	H031	sing	1.08Å	1.08Å
C8	H081	sing	1.08Å	1.08Å
C25	H251	sing	1.08Å	1.08Å
N1	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	S21	O24	110.6°	108.5°
C22	S21	O23	110.9°	108.6°
C22	S21	C20	111.5°	101.9°
S21	C22	H222	109.5°	109.5°
S21	C22	H221	109.4°	109.5°
S21	C22	H223	109.5°	109.4°
O24	S21	O23	99.3°	119.2°
O24	S21	C20	113.8°	108.6°
O23	S21	C20	110.2°	108.6°
S21	C20	C14	109.8°	109.4°
S21	C20	H202	109.4°	109.5°
S21	C20	H201	109.4°	109.5°
C20	C14	C13	118.5°	120.3°
C20	C14	C15	121.4°	120.3°
C14	C20	H202	109.4°	109.5°
C14	C20	H201	109.4°	109.5°
C10	C09	C8	129.2°	126.3°
C10	C09	C5	124.8°	126.3°
C09	C10	H101	109.5°	109.4°
C09	C10	H102	109.5°	109.5°
C09	C10	H103	109.5°	109.5°
C14	C13	C12	117.0°	118.3°
C13	C14	C15	120.1°	119.5°
C14	C13	H131	121.5°	120.8°
C13	C12	C7	116.4°	120.6°
C13	C12	C17	119.0°	118.8°
C12	C13	H131	121.5°	120.8°
C09	C8	C7	107.0°	107.7°
C8	C09	C5	106.1°	107.4°
C09	C8	H081	126.5°	126.1°
C8	C7	C12	119.5°	125.8°
C8	C7	N4	107.4°	108.4°
C7	C8	H081	126.5°	126.2°
C09	C5	C6	128.6°	133.0°
C09	C5	N4	109.6°	108.1°
C14	C15	N16	121.7°	121.2°
C14	C15	H151	119.1°	119.4°
O11	C6	C5	121.8°	120.7°
O11	C6	N1	118.0°	120.7°
C12	C7	N4	133.1°	125.7°
C7	C12	C17	124.5°	120.6°
C7	N4	C5	109.9°	108.3°
C7	N4	C3	132.2°	132.5°
C6	C5	N4	121.7°	118.8°
C5	C6	N1	120.2°	118.6°
C5	N4	C3	117.8°	119.2°
C12	C17	N16	122.8°	120.4°
C12	C17	O18	117.7°	119.8°
C6	N1	C2	119.8°	120.3°
C6	N1	H2	120.1°	119.9°
N4	C3	C2	119.3°	121.2°
N4	C3	H031	120.4°	119.4°
C15	N16	C17	119.3°	121.7°
N16	C15	H151	119.1°	119.3°
N1	C2	C3	121.2°	121.9°
N1	C2	H021	119.4°	119.1°
C2	N1	H2	120.1°	119.8°
C3	C2	H021	119.4°	119.1°
C2	C3	H031	120.3°	119.4°
N16	C17	O18	119.4°	119.7°
C17	O18	C19	122.8°	118.0°
O18	C19	C29	119.3°	120.0°
O18	C19	C25	118.0°	120.1°
F30	C29	C19	120.8°	120.1°
F30	C29	C28	119.1°	120.0°
C29	C19	C25	122.7°	119.9°
C19	C29	C28	120.1°	119.9°
C19	C25	C26	118.1°	120.0°
C19	C25	H251	121.0°	120.0°
C29	C28	C27	118.8°	120.0°
C29	C28	H281	120.6°	120.0°
C25	C26	C27	118.9°	120.1°
C25	C26	H261	120.5°	120.0°
C26	C25	H251	121.0°	120.0°
C28	C27	C26	121.4°	120.1°
C28	C27	F31	116.0°	120.0°
C27	C28	H281	120.6°	120.0°
C26	C27	F31	122.7°	119.9°
C27	C26	H261	120.6°	119.9°
H101	C10	H102	109.4°	109.5°
H101	C10	H103	109.5°	109.5°
H102	C10	H103	109.5°	109.5°
H202	C20	H201	109.5°	109.5°
H222	C22	H221	109.5°	109.5°
H222	C22	H223	109.5°	109.5°
H221	C22	H223	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	S21	O24	O23	116.6°	124.9°
C22	S21	O24	C20	126.4°	110.1°
C22	S21	O23	C20	123.9°	110.1°
C22	S21	C20	C14	178.8°	180.0°
C22	S21	C20	H202	58.8°	60.0°
C22	S21	C20	H201	61.1°	60.0°
S21	C22	H222	H221	120.0°	120.0°
S21	C22	H222	H223	120.0°	120.0°
S21	C22	H221	H223	120.0°	119.9°
O24	S21	O23	C20	119.7°	125.0°
O24	S21	C20	C14	55.3°	65.5°
O24	S21	C20	H202	175.3°	54.5°
O24	S21	C20	H201	64.8°	174.5°
O24	S21	C22	H222	180.0°	65.5°
O24	S21	C22	H221	60.0°	54.5°
O24	S21	C22	H223	60.0°	174.5°
O23	S21	C20	C14	55.2°	65.5°
O23	S21	C20	H202	64.8°	174.5°
O23	S21	C20	H201	175.3°	54.5°
O23	S21	C22	H222	70.9°	65.5°
O23	S21	C22	H221	49.1°	174.5°
O23	S21	C22	H223	169.1°	54.6°
S21	C20	C14	H202	120.0°	120.0°
S21	C20	C14	H201	120.0°	120.0°
S21	C20	C14	C13	83.0°	90.0°
S21	C20	C14	C15	97.7°	90.0°
S21	C20	H202	H201	119.8°	120.0°
C20	S21	C22	H222	52.3°	180.0°
C20	S21	C22	H221	172.4°	60.0°
C20	S21	C22	H223	67.7°	60.0°
C20	C14	C13	C15	179.3°	179.9°
C20	C14	C13	C12	179.1°	180.0°
C20	C14	C15	N16	179.9°	180.0°
C20	C14	C13	H131	0.9°	0.2°
C20	C14	C15	H151	0.1°	0.0°
C14	C20	H202	H201	119.9°	120.0°
C10	C09	C8	C5	178.9°	179.7°
C10	C09	C8	C7	179.6°	180.0°
C10	C09	C5	C6	0.3°	0.5°
C10	C09	C5	N4	179.4°	180.0°
C09	C10	H101	H102	120.0°	120.0°
C09	C10	H101	H103	120.0°	120.0°
C09	C10	H102	H103	120.0°	120.0°
C10	C09	C8	H081	0.4°	0.2°
C14	C13	C12	H131	180.0°	179.8°
C14	C13	C12	C7	178.8°	179.9°
C14	C13	C12	C17	2.3°	0.0°
C13	C14	C15	N16	0.8°	0.0°
C13	C14	C15	H151	179.2°	179.9°
C13	C14	C20	H202	157.0°	150.0°
C13	C14	C20	H201	37.0°	30.0°
C13	C12	C7	C8	33.1°	133.2°
C12	C13	C14	C15	1.6°	0.0°
C13	C12	C7	C17	176.2°	179.9°
C13	C12	C7	N4	148.2°	46.8°
C13	C12	C17	N16	2.4°	0.0°
C13	C12	C17	O18	178.2°	180.0°
C09	C8	C7	H081	180.0°	179.8°
C09	C8	C7	C12	179.8°	179.9°
C09	C8	C7	N4	0.8°	0.1°
C8	C09	C5	C6	179.3°	179.7°
C8	C09	C5	N4	0.4°	0.3°
C8	C09	C10	H101	90.7°	90.0°
C8	C09	C10	H102	149.3°	150.0°
C8	C09	C10	H103	29.3°	30.0°
C7	C8	C09	C5	0.7°	0.3°
C8	C7	C12	N4	178.7°	179.9°
C8	C7	N4	C5	0.6°	0.0°
C8	C7	C12	C17	143.1°	46.7°
C8	C7	N4	C3	179.7°	179.9°
C09	C5	C6	O11	0.6°	0.5°
C09	C5	N4	C7	0.1°	0.2°
C09	C5	C6	N4	179.7°	179.4°
C09	C5	C6	N1	180.0°	180.0°
C09	C5	N4	C3	179.3°	179.9°
C5	C09	C10	H101	90.6°	90.3°
C5	C09	C10	H102	29.4°	29.7°
C5	C09	C10	H103	149.4°	149.7°
C5	C09	C8	H081	179.3°	180.0°
C14	C15	N16	H151	180.0°	180.0°
C14	C15	N16	C17	0.7°	0.0°
C15	C14	C13	H131	178.4°	179.7°
C15	C14	C20	H202	22.4°	29.9°
C15	C14	C20	H201	142.3°	150.0°
O11	C6	C5	N1	179.4°	179.5°
O11	C6	C5	N4	179.7°	179.9°
O11	C6	N1	C2	178.8°	180.0°
O11	C6	N1	H2	1.1°	0.2°
C12	C7	N4	C5	179.4°	179.9°
C12	C7	N4	C3	1.6°	0.0°
C7	C12	C17	N16	178.5°	179.9°
C7	C12	C17	O18	5.7°	0.0°
C7	C12	C13	H131	1.3°	0.3°
C12	C7	C8	H081	0.2°	0.2°
C7	N4	C5	C6	179.8°	179.8°
C7	N4	C5	C3	179.2°	179.9°
N4	C7	C12	C17	35.6°	133.2°
C7	N4	C3	C2	179.8°	179.9°
C7	N4	C3	H031	0.2°	0.0°
N4	C7	C8	H081	179.2°	179.9°
C6	C5	N4	C3	1.0°	0.3°
C5	C6	N1	C2	0.6°	0.5°
C5	C6	N1	H2	179.4°	179.7°
N4	C5	C6	N1	0.3°	0.6°
C5	N4	C3	C2	0.7°	0.1°
C5	N4	C3	H031	179.3°	179.9°
C12	C17	N16	C15	1.5°	0.0°
C12	C17	N16	O18	175.8°	180.0°
C12	C17	O18	C19	114.7°	175.3°
C17	C12	C13	H131	177.7°	179.7°
C6	N1	C2	H2	180.0°	179.8°
C6	N1	C2	C3	0.8°	0.2°
C6	N1	C2	H021	179.2°	179.7°
N4	C3	C2	N1	0.1°	0.0°
N4	C3	C2	H031	180.0°	180.0°
N4	C3	C2	H021	179.8°	180.0°
C15	N16	C17	O18	177.2°	180.0°
N1	C2	C3	H021	180.0°	180.0°
N1	C2	C3	H031	179.8°	180.0°
C3	C2	N1	H2	179.2°	180.0°
N16	C17	O18	C19	69.3°	4.7°
C17	N16	C15	H151	179.3°	180.0°
C17	O18	C19	C29	42.7°	146.8°
C17	O18	C19	C25	140.0°	33.5°
O18	C19	C29	F30	1.0°	0.0°
O18	C19	C29	C25	177.2°	179.7°
O18	C19	C29	C28	179.0°	179.9°
O18	C19	C25	C26	179.5°	179.7°
O18	C19	C25	H251	0.5°	0.4°
F30	C29	C19	C28	180.0°	180.0°
F30	C29	C19	C25	178.2°	179.7°
F30	C29	C28	C27	179.7°	179.8°
F30	C29	C28	H281	0.3°	0.4°
C29	C19	C25	C26	2.3°	0.1°
C19	C29	C28	C27	0.3°	0.2°
C19	C29	C28	H281	179.7°	179.7°
C29	C19	C25	H251	177.7°	180.0°
C25	C19	C29	C28	1.8°	0.2°
C19	C25	C26	H251	180.0°	179.9°
C19	C25	C26	C27	1.3°	0.2°
C19	C25	C26	H261	178.7°	180.0°
C29	C28	C27	H281	180.0°	179.8°
C29	C28	C27	C26	0.6°	0.1°
C29	C28	C27	F31	179.7°	179.9°
C25	C26	C27	C28	0.1°	0.3°
C25	C26	C27	H261	180.0°	179.8°
C25	C26	C27	F31	179.7°	179.8°
C28	C27	C26	F31	179.6°	180.0°
C28	C27	C26	H261	179.9°	180.0°
C26	C27	C28	H281	179.4°	179.9°
C27	C26	C25	H251	178.7°	179.7°
F31	C27	C26	H261	0.2°	0.0°
F31	C27	C28	H281	0.3°	0.1°
H101	C10	H102	H103	120.0°	120.0°
H222	C22	H221	H223	120.0°	120.1°
H261	C26	C25	H251	1.3°	0.1°
H021	C2	C3	H031	0.2°	0.1°
H021	C2	N1	H2	0.8°	0.0°

Release date:	2020-07-08
Definition date:	2019-07-12
Last modified:	2020-07-03
Release status:	REL
Processing site:	PDBJ
Derived from:	6KEE