QA0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C27	C26	doub	1.38Å	1.40Å	Aromatic
C27	C28	sing	1.38Å	1.40Å	Aromatic
C26	C25	sing	1.38Å	1.38Å	Aromatic
C28	C29	doub	1.38Å	1.39Å	Aromatic
C25	C24	doub	1.39Å	1.39Å	Aromatic
C29	C24	sing	1.39Å	1.39Å	Aromatic
C24	C23	sing	1.48Å	1.53Å
C23	C22	doub	1.39Å	1.39Å	Aromatic
C23	C30	sing	1.39Å	1.39Å	Aromatic
C22	C21	sing	1.38Å	1.39Å	Aromatic
CL01	C02	sing	1.74Å	1.76Å
C30	C31	doub	1.38Å	1.38Å	Aromatic
C35	C02	doub	1.38Å	1.39Å	Aromatic
C35	C34	sing	1.38Å	1.38Å	Aromatic
C21	C20	doub	1.38Å	1.40Å	Aromatic
C02	C03	sing	1.38Å	1.38Å	Aromatic
C31	C20	sing	1.38Å	1.38Å	Aromatic
C34	C05	doub	1.39Å	1.38Å	Aromatic
C20	S18	sing	1.76Å	1.82Å
C03	C04	doub	1.38Å	1.36Å	Aromatic
C05	C04	sing	1.39Å	1.39Å	Aromatic
C05	C06	sing	1.48Å	1.52Å
O32	S18	doub	1.42Å	1.46Å
S18	O19	doub	1.42Å	1.47Å
S18	N17	sing	1.66Å	1.73Å
C33	C06	doub	1.39Å	1.38Å	Aromatic
C33	C16	sing	1.39Å	1.39Å	Aromatic
C06	C07	sing	1.40Å	1.36Å	Aromatic
N17	C16	sing	1.39Å	1.47Å
C16	C12	doub	1.40Å	1.39Å	Aromatic
C07	C08	doub	1.39Å	1.37Å	Aromatic
C12	C08	sing	1.41Å	1.38Å	Aromatic
C12	C13	sing	1.47Å	1.53Å
C08	C09	sing	1.48Å	1.53Å
C13	O14	doub	1.21Å	1.26Å
C13	O15	sing	1.35Å	1.27Å
C09	O10	doub	1.21Å	1.27Å
C09	O11	sing	1.35Å	1.27Å
C21	H211	sing	1.08Å	1.08Å
C22	H221	sing	1.08Å	1.08Å
C26	H261	sing	1.08Å	1.08Å
C28	H281	sing	1.08Å	1.08Å
C03	H031	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C07	H071	sing	1.08Å	1.08Å
C25	H251	sing	1.08Å	1.08Å
C27	H271	sing	1.08Å	1.08Å
C29	H291	sing	1.08Å	1.08Å
C30	H301	sing	1.08Å	1.08Å
C31	H311	sing	1.08Å	1.08Å
C33	H331	sing	1.08Å	1.08Å
C34	H341	sing	1.08Å	1.08Å
C35	H351	sing	1.08Å	1.08Å
N17	H171	sing	0.97Å	1.00Å
O11	H1	sing	0.97Å	0.95Å
O15	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C26	C27	C28	120.1°	120.2°
C27	C26	C25	120.5°	120.1°
C27	C26	H261	119.8°	119.9°
C26	C27	H271	120.0°	119.9°
C27	C28	C29	118.7°	120.1°
C27	C28	H281	120.6°	119.9°
C28	C27	H271	120.0°	119.8°
C26	C25	C24	119.5°	119.9°
C25	C26	H261	119.7°	119.9°
C26	C25	H251	120.3°	120.1°
C28	C29	C24	120.8°	119.9°
C29	C28	H281	120.6°	120.0°
C28	C29	H291	119.6°	120.0°
C25	C24	C29	120.0°	119.8°
C25	C24	C23	120.7°	120.1°
C24	C25	H251	120.3°	120.1°
C29	C24	C23	119.1°	120.1°
C24	C29	H291	119.6°	120.1°
C24	C23	C22	121.4°	120.1°
C24	C23	C30	118.6°	120.1°
C22	C23	C30	119.8°	119.8°
C23	C22	C21	119.6°	119.9°
C23	C22	H221	120.2°	120.1°
C23	C30	C31	120.4°	119.8°
C23	C30	H301	119.8°	120.1°
C22	C21	C20	120.0°	120.1°
C22	C21	H211	120.0°	120.0°
C21	C22	H221	120.2°	120.0°
CL01	C02	C35	120.6°	119.9°
CL01	C02	C03	117.1°	119.9°
C30	C31	C20	120.3°	120.1°
C31	C30	H301	119.8°	120.1°
C30	C31	H311	119.9°	119.9°
C02	C35	C34	118.7°	120.1°
C35	C02	C03	122.4°	120.2°
C02	C35	H351	120.6°	120.0°
C35	C34	C05	119.1°	119.9°
C35	C34	H341	120.4°	120.0°
C34	C35	H351	120.6°	119.9°
C21	C20	C31	119.7°	120.3°
C21	C20	S18	122.4°	119.9°
C20	C21	H211	120.0°	119.9°
C02	C03	C04	118.6°	120.2°
C02	C03	H031	120.7°	119.9°
C31	C20	S18	117.7°	119.9°
C20	C31	H311	119.8°	120.0°
C34	C05	C04	121.0°	119.8°
C34	C05	C06	121.7°	120.1°
C05	C34	H341	120.4°	120.1°
C20	S18	O32	111.4°	106.4°
C20	S18	O19	110.2°	106.4°
C20	S18	N17	109.9°	107.2°
C03	C04	C05	120.2°	119.8°
C04	C03	H031	120.7°	119.9°
C03	C04	H041	119.9°	120.1°
C04	C05	C06	117.3°	120.1°
C05	C04	H041	119.9°	120.1°
C05	C06	C33	123.7°	119.8°
C05	C06	C07	116.2°	119.8°
O32	S18	O19	101.6°	123.1°
O32	S18	N17	111.2°	106.4°
O19	S18	N17	112.4°	106.4°
S18	N17	C16	118.5°	120.0°
S18	N17	H171	107.2°	120.0°
C06	C33	C16	120.5°	120.2°
C33	C06	C07	120.0°	120.3°
C06	C33	H331	119.8°	119.9°
C33	C16	N17	120.3°	120.1°
C33	C16	C12	118.8°	119.9°
C16	C33	H331	119.8°	119.9°
C06	C07	C08	120.4°	120.1°
C06	C07	H071	119.8°	119.9°
N17	C16	C12	120.9°	120.1°
C16	N17	H171	107.2°	120.0°
C16	C12	C08	120.1°	119.7°
C16	C12	C13	122.7°	120.1°
C07	C08	C12	120.2°	119.8°
C07	C08	C09	120.8°	120.1°
C08	C07	H071	119.8°	120.0°
C08	C12	C13	117.2°	120.1°
C12	C08	C09	118.9°	120.1°
C12	C13	O14	120.4°	120.0°
C12	C13	O15	119.0°	120.0°
C08	C09	O10	121.4°	120.0°
C08	C09	O11	116.9°	120.0°
O14	C13	O15	120.6°	120.0°
C13	O15	H2	109.5°	116.9°
O10	C09	O11	121.6°	120.0°
C09	O11	H1	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C26	C27	C28	H271	180.0°	179.6°
C27	C26	C25	H261	180.0°	179.9°
C26	C27	C28	C29	3.0°	0.4°
C27	C26	C25	C24	2.9°	0.1°
C26	C27	C28	H281	177.1°	179.7°
C27	C26	C25	H251	177.1°	179.9°
C28	C27	C26	C25	1.7°	0.4°
C27	C28	C29	H281	180.0°	179.9°
C27	C28	C29	C24	5.7°	0.0°
C28	C27	C26	H261	178.3°	179.7°
C27	C28	C29	H291	174.3°	180.0°
C26	C25	C24	H251	180.0°	180.0°
C26	C25	C24	C29	5.6°	0.3°
C26	C25	C24	C23	179.8°	180.0°
C25	C26	C27	H271	178.4°	180.0°
C28	C29	C24	C25	7.0°	0.3°
C28	C29	C24	H291	180.0°	180.0°
C28	C29	C24	C23	178.3°	180.0°
C29	C28	C27	H271	177.0°	180.0°
C25	C24	C29	C23	174.7°	179.7°
C25	C24	C23	C22	16.1°	180.0°
C25	C24	C23	C30	168.6°	0.0°
C24	C25	C26	H261	177.0°	179.9°
C25	C24	C29	H291	173.0°	179.7°
C29	C24	C23	C22	169.3°	0.2°
C29	C24	C23	C30	6.0°	179.7°
C24	C29	C28	H281	174.4°	179.9°
C29	C24	C25	H251	174.4°	179.7°
C24	C23	C22	C30	175.2°	180.0°
C24	C23	C22	C21	179.6°	180.0°
C24	C23	C30	C31	179.7°	179.7°
C24	C23	C22	H221	0.4°	0.0°
C23	C24	C25	H251	0.2°	0.0°
C23	C24	C29	H291	1.7°	0.0°
C24	C23	C30	H301	0.4°	0.0°
C23	C22	C21	H221	180.0°	180.0°
C22	C23	C30	C31	5.0°	0.3°
C23	C22	C21	C20	4.4°	0.0°
C23	C22	C21	H211	175.6°	180.0°
C22	C23	C30	H301	175.0°	180.0°
C30	C23	C22	C21	5.2°	0.0°
C23	C30	C31	H301	180.0°	179.7°
C23	C30	C31	C20	4.0°	0.6°
C30	C23	C22	H221	174.8°	180.0°
C23	C30	C31	H311	176.1°	180.0°
C22	C21	C20	H211	180.0°	180.0°
C22	C21	C20	C31	3.4°	0.3°
C22	C21	C20	S18	178.0°	180.0°
CL01	C02	C35	C03	178.8°	179.8°
CL01	C02	C35	C34	179.3°	179.8°
CL01	C02	C03	C04	179.3°	179.8°
CL01	C02	C03	H031	0.7°	0.2°
CL01	C02	C35	H351	0.7°	0.3°
C30	C31	C20	C21	3.1°	0.6°
C30	C31	C20	H311	180.0°	179.5°
C30	C31	C20	S18	178.0°	179.7°
C02	C35	C34	H351	180.0°	180.0°
C02	C35	C34	C05	0.3°	0.0°
C35	C02	C03	C04	0.5°	0.0°
C35	C02	C03	H031	179.5°	180.0°
C02	C35	C34	H341	179.7°	180.0°
C34	C35	C02	C03	0.5°	0.0°
C35	C34	C05	H341	180.0°	180.0°
C35	C34	C05	C04	0.2°	0.0°
C35	C34	C05	C06	178.5°	180.0°
C21	C20	C31	S18	174.9°	179.7°
C21	C20	S18	O32	114.7°	23.5°
C21	C20	S18	O19	2.7°	156.5°
C21	C20	S18	N17	121.7°	90.0°
C20	C21	C22	H221	175.6°	180.0°
C21	C20	C31	H311	176.9°	180.0°
C02	C03	C04	H031	180.0°	180.0°
C02	C03	C04	C05	0.3°	0.0°
C02	C03	C04	H041	179.7°	179.9°
C03	C02	C35	H351	179.5°	180.0°
C31	C20	S18	O32	70.6°	156.2°
C31	C20	S18	O19	177.4°	23.2°
C31	C20	S18	N17	53.0°	90.3°
C31	C20	C21	H211	176.6°	179.7°
C20	C31	C30	H301	176.0°	179.7°
C34	C05	C04	C03	0.2°	0.0°
C34	C05	C04	C06	178.3°	179.9°
C34	C05	C06	C33	14.9°	0.2°
C34	C05	C06	C07	168.7°	179.9°
C34	C05	C04	H041	179.8°	180.0°
C05	C34	C35	H351	179.6°	180.0°
C20	S18	O32	O19	117.3°	123.0°
C20	S18	O32	N17	122.9°	114.1°
C20	S18	O19	N17	123.0°	114.1°
C20	S18	N17	C16	57.6°	60.3°
S18	C20	C21	H211	2.0°	0.0°
S18	C20	C31	H311	2.0°	0.3°
C20	S18	N17	H171	178.9°	119.7°
C03	C04	C05	H041	180.0°	179.9°
C03	C04	C05	C06	178.5°	180.0°
C04	C05	C06	C33	163.4°	179.7°
C04	C05	C06	C07	13.0°	0.0°
C05	C04	C03	H031	179.7°	180.0°
C04	C05	C34	H341	179.8°	180.0°
C05	C06	C33	C07	176.3°	179.7°
C05	C06	C33	C16	178.7°	179.7°
C05	C06	C07	C08	179.2°	180.0°
C06	C05	C04	H041	1.5°	0.1°
C05	C06	C07	H071	0.8°	0.0°
C05	C06	C33	H331	1.2°	0.0°
C06	C05	C34	H341	1.6°	0.0°
O32	S18	O19	N17	118.9°	122.9°
O32	S18	N17	C16	178.6°	173.8°
O32	S18	N17	H171	57.3°	6.2°
O19	S18	N17	C16	65.5°	53.3°
O19	S18	N17	H171	55.8°	126.7°
S18	N17	C16	C33	37.6°	35.6°
S18	N17	C16	H171	121.3°	180.0°
S18	N17	C16	C12	141.5°	144.7°
C06	C33	C16	H331	180.0°	179.8°
C06	C33	C16	N17	177.7°	179.7°
C06	C33	C16	C12	1.4°	0.6°
C33	C06	C07	C08	2.6°	0.3°
C33	C06	C07	H071	177.4°	179.7°
C16	C33	C06	C07	2.4°	0.6°
C33	C16	N17	C12	179.1°	179.7°
C33	C16	C12	C08	0.5°	0.3°
C33	C16	C12	C13	179.5°	179.7°
C33	C16	N17	H171	158.9°	144.4°
C06	C07	C08	H071	180.0°	180.0°
C06	C07	C08	C12	1.7°	0.0°
C06	C07	C08	C09	179.4°	180.0°
C07	C06	C33	H331	177.6°	179.7°
N17	C16	C12	C08	178.6°	180.0°
N17	C16	C12	C13	1.4°	0.0°
N17	C16	C33	H331	2.3°	0.0°
C16	C12	C08	C07	0.7°	0.0°
C16	C12	C08	C13	180.0°	180.0°
C16	C12	C08	C09	178.4°	180.0°
C16	C12	C13	O14	90.9°	90.0°
C16	C12	C13	O15	90.2°	89.7°
C12	C16	C33	H331	178.6°	179.7°
C12	C16	N17	H171	20.2°	35.3°
C07	C08	C12	C09	177.7°	179.9°
C07	C08	C12	C13	179.3°	180.0°
C07	C08	C09	O10	87.1°	180.0°
C07	C08	C09	O11	93.3°	0.1°
C08	C12	C13	O14	89.2°	90.0°
C08	C12	C13	O15	89.8°	90.2°
C12	C08	C09	O10	95.2°	0.1°
C12	C08	C09	O11	84.4°	180.0°
C12	C08	C07	H071	178.3°	180.0°
C13	C12	C08	C09	1.6°	0.1°
C12	C13	O14	O15	178.9°	179.8°
C12	C13	O15	H2	179.0°	179.7°
C08	C09	O10	O11	179.6°	179.9°
C09	C08	C07	H071	0.6°	0.1°
C08	C09	O11	H1	179.7°	180.0°
O14	C13	O15	H2	0.0°	0.0°
O10	C09	O11	H1	0.0°	0.1°
H211	C21	C22	H221	4.4°	0.0°
H261	C26	C25	H251	3.0°	0.1°
H261	C26	C27	H271	1.7°	0.1°
H281	C28	C27	H271	2.9°	0.1°
H281	C28	C29	H291	5.7°	0.1°
H031	C03	C04	H041	0.3°	0.1°
H301	C30	C31	H311	4.0°	0.2°
H341	C34	C35	H351	0.3°	0.0°

Release date:	2024-03-27
Definition date:	2023-03-28
Last modified:	2024-03-22
Release status:	REL
Processing site:	PDBJ
Derived from:	8ITC