Q90

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C30	C31	doub	0.00Å	1.40Å	Aromatic
C30	C29	sing	0.00Å	1.40Å	Aromatic
C31	C26	sing	0.00Å	1.39Å	Aromatic
C29	C28	doub	0.00Å	1.38Å	Aromatic
C24	C23	doub	0.00Å	1.39Å	Aromatic
C24	C25	sing	0.00Å	1.38Å	Aromatic
C26	C25	sing	0.00Å	1.53Å
C26	C27	doub	0.00Å	1.39Å	Aromatic
C28	C27	sing	0.00Å	1.40Å	Aromatic
C23	C22	sing	0.00Å	1.39Å	Aromatic
C25	C32	doub	0.00Å	1.39Å	Aromatic
O21	S20	doub	0.00Å	1.47Å
C22	C33	doub	0.00Å	1.38Å	Aromatic
C22	S20	sing	0.00Å	1.84Å
C32	C33	sing	0.00Å	1.39Å	Aromatic
O17	C15	doub	0.00Å	1.26Å
S20	N19	sing	0.00Å	1.75Å
S20	O34	doub	0.00Å	1.47Å
O16	C15	sing	0.00Å	1.26Å
C15	C14	sing	0.00Å	1.49Å
N19	C18	sing	0.00Å	1.49Å
C14	C18	doub	0.00Å	1.42Å	Aromatic
C14	C13	sing	0.00Å	1.36Å	Aromatic
C18	C35	sing	0.00Å	1.40Å	Aromatic
C13	C12	doub	0.00Å	1.36Å	Aromatic
C35	C11	doub	0.00Å	1.39Å	Aromatic
C12	C11	sing	0.00Å	1.38Å	Aromatic
C11	C10	sing	0.00Å	1.52Å
C10	C36	doub	0.00Å	1.37Å	Aromatic
C10	C04	sing	0.00Å	1.39Å	Aromatic
O05	C06	sing	0.00Å	1.42Å
O05	C04	sing	0.00Å	1.41Å
C36	C37	sing	0.00Å	1.35Å	Aromatic
C06	C07	sing	0.00Å	1.54Å
C04	C03	doub	0.00Å	1.40Å	Aromatic
C37	C02	doub	0.00Å	1.35Å	Aromatic
C07	O09	doub	0.00Å	1.26Å
C07	O08	sing	0.00Å	1.26Å
C03	C02	sing	0.00Å	1.39Å	Aromatic
C02	CL01	sing	0.00Å	1.77Å
C13	H131	sing	0.00Å	1.08Å
C24	H241	sing	0.00Å	1.08Å
C28	H281	sing	0.00Å	1.08Å
C03	H031	sing	0.00Å	1.08Å
C06	H061	sing	0.00Å	1.10Å
C06	H062	sing	0.00Å	1.10Å
C12	H121	sing	0.00Å	1.08Å
C23	H231	sing	0.00Å	1.08Å
C27	H271	sing	0.00Å	1.08Å
C29	H291	sing	0.00Å	1.08Å
C30	H301	sing	0.00Å	1.08Å
C31	H311	sing	0.00Å	1.08Å
C32	H321	sing	0.00Å	1.08Å
C33	H331	sing	0.00Å	1.08Å
C35	H351	sing	0.00Å	1.08Å
C36	H361	sing	0.00Å	1.08Å
C37	H371	sing	0.00Å	1.08Å
N19	H191	sing	0.00Å	1.00Å
O08	H1	sing	0.00Å	0.95Å
O16	H2	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C31	C30	C29	121.4°	90.0°
C30	C31	C26	118.8°	90.0°
C31	C30	H301	119.3°	90.0°
C30	C31	H311	120.6°	90.0°
C30	C29	C28	119.4°	90.0°
C30	C29	H291	120.3°	90.0°
C29	C30	H301	119.3°	90.0°
C31	C26	C25	120.0°	90.0°
C31	C26	C27	119.9°	90.0°
C26	C31	H311	120.6°	90.0°
C29	C28	C27	119.3°	90.0°
C29	C28	H281	120.4°	90.0°
C28	C29	H291	120.3°	90.0°
C23	C24	C25	120.1°	90.0°
C24	C23	C22	121.5°	90.0°
C23	C24	H241	120.0°	90.0°
C24	C23	H231	119.2°	90.0°
C24	C25	C26	120.9°	90.0°
C24	C25	C32	118.6°	90.0°
C25	C24	H241	119.9°	90.0°
C25	C26	C27	120.1°	90.0°
C26	C25	C32	120.5°	90.0°
C26	C27	C28	121.2°	90.0°
C26	C27	H271	119.4°	90.0°
C27	C28	H281	120.3°	90.0°
C28	C27	H271	119.4°	90.0°
C23	C22	C33	118.0°	90.0°
C23	C22	S20	120.2°	90.0°
C22	C23	H231	119.2°	90.0°
C25	C32	C33	121.3°	90.0°
C25	C32	H321	119.4°	90.0°
O21	S20	C22	109.3°	90.0°
O21	S20	N19	109.3°	90.0°
O21	S20	O34	100.5°	90.0°
C33	C22	S20	121.8°	90.0°
C22	C33	C32	120.4°	90.0°
C22	C33	H331	119.8°	90.0°
C22	S20	N19	113.0°	90.0°
C22	S20	O34	110.5°	90.0°
C33	C32	H321	119.4°	90.0°
C32	C33	H331	119.8°	90.0°
O17	C15	O16	125.7°	90.0°
O17	C15	C14	119.4°	90.0°
N19	S20	O34	113.5°	90.0°
S20	N19	C18	121.2°	90.0°
S20	N19	H191	106.5°	90.0°
O16	C15	C14	114.7°	90.0°
C15	O16	H2	109.5°	90.0°
C15	C14	C18	128.9°	90.0°
C15	C14	C13	107.5°	90.0°
N19	C18	C14	123.6°	90.0°
N19	C18	C35	118.9°	90.0°
C18	N19	H191	106.4°	90.0°
C18	C14	C13	123.6°	90.0°
C14	C18	C35	117.4°	90.0°
C14	C13	C12	117.7°	90.0°
C14	C13	H131	121.2°	90.0°
C18	C35	C11	118.6°	90.0°
C18	C35	H351	120.7°	90.0°
C13	C12	C11	121.8°	90.0°
C12	C13	H131	121.2°	90.0°
C13	C12	H121	119.1°	90.0°
C35	C11	C12	120.9°	90.0°
C35	C11	C10	127.4°	90.0°
C11	C35	H351	120.7°	90.0°
C12	C11	C10	111.5°	90.0°
C11	C12	H121	119.1°	90.0°
C11	C10	C36	108.0°	90.0°
C11	C10	C04	131.9°	90.0°
C36	C10	C04	120.1°	90.0°
C10	C36	C37	122.1°	90.0°
C10	C36	H361	118.9°	90.0°
C10	C04	O05	123.4°	90.0°
C10	C04	C03	118.0°	90.0°
C06	O05	C04	111.2°	90.0°
O05	C06	C07	111.5°	90.0°
O05	C06	H061	109.0°	90.0°
O05	C06	H062	109.0°	90.0°
O05	C04	C03	118.6°	90.0°
C36	C37	C02	118.7°	90.0°
C37	C36	H361	119.0°	90.0°
C36	C37	H371	120.6°	90.0°
C06	C07	O09	122.2°	90.0°
C06	C07	O08	119.6°	90.0°
C07	C06	H061	109.0°	90.0°
C07	C06	H062	109.0°	90.0°
C04	C03	C02	119.1°	90.0°
C04	C03	H031	120.5°	90.0°
C37	C02	C03	122.0°	90.0°
C37	C02	CL01	112.8°	90.0°
C02	C37	H371	120.6°	90.0°
O09	C07	O08	118.2°	90.0°
C07	O08	H1	109.5°	90.0°
C03	C02	CL01	125.2°	90.0°
C02	C03	H031	120.5°	90.0°
H061	C06	H062	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C31	C30	C29	H301	180.0°	90.0°
C30	C31	C26	H311	180.0°	90.0°
C31	C30	C29	C28	0.1°	90.0°
C30	C31	C26	C25	178.3°	90.0°
C30	C31	C26	C27	0.8°	90.0°
C31	C30	C29	H291	179.9°	90.0°
C29	C30	C31	C26	0.1°	90.0°
C30	C29	C28	H291	180.0°	90.0°
C30	C29	C28	C27	0.3°	90.0°
C30	C29	C28	H281	179.6°	90.0°
C29	C30	C31	H311	179.9°	90.0°
C31	C26	C25	C24	19.4°	90.0°
C31	C26	C25	C27	177.5°	90.0°
C31	C26	C27	C28	1.2°	90.0°
C31	C26	C25	C32	158.1°	90.0°
C31	C26	C27	H271	178.8°	90.0°
C26	C31	C30	H301	179.9°	90.0°
C29	C28	C27	C26	1.0°	90.0°
C29	C28	C27	H281	180.0°	90.0°
C29	C28	C27	H271	179.0°	90.0°
C28	C29	C30	H301	179.9°	90.0°
C23	C24	C25	H241	180.0°	90.0°
C23	C24	C25	C26	178.8°	90.0°
C24	C23	C22	H231	180.0°	90.0°
C23	C24	C25	C32	1.3°	90.0°
C24	C23	C22	C33	0.4°	90.0°
C24	C23	C22	S20	179.3°	90.0°
C24	C25	C26	C32	177.5°	90.0°
C24	C25	C26	C27	163.1°	90.0°
C25	C24	C23	C22	0.9°	90.0°
C24	C25	C32	C33	1.4°	90.0°
C25	C24	C23	H231	179.1°	90.0°
C24	C25	C32	H321	178.6°	90.0°
C25	C26	C27	C28	178.7°	90.0°
C26	C25	C32	C33	178.9°	90.0°
C26	C25	C24	H241	1.1°	90.0°
C25	C26	C27	H271	1.3°	90.0°
C25	C26	C31	H311	1.7°	90.0°
C26	C25	C32	H321	1.1°	90.0°
C26	C27	C28	H271	180.0°	90.0°
C27	C26	C25	C32	19.4°	90.0°
C26	C27	C28	H281	179.0°	90.0°
C27	C26	C31	H311	179.2°	90.0°
C27	C28	C29	H291	179.6°	90.0°
C23	C22	S20	O21	1.4°	90.0°
C23	C22	C33	S20	179.7°	90.0°
C23	C22	C33	C32	0.4°	90.0°
C23	C22	S20	N19	120.6°	90.0°
C23	C22	S20	O34	111.1°	90.0°
C22	C23	C24	H241	179.1°	90.0°
C23	C22	C33	H331	179.5°	90.0°
C25	C32	C33	C22	1.0°	90.0°
C25	C32	C33	H321	180.0°	90.0°
C32	C25	C24	H241	178.6°	90.0°
C25	C32	C33	H331	179.0°	90.0°
O21	S20	C22	C33	179.0°	90.0°
O21	S20	C22	N19	122.0°	90.0°
O21	S20	C22	O34	109.7°	90.0°
O21	S20	N19	O34	111.2°	90.0°
O21	S20	N19	C18	170.0°	90.0°
O21	S20	N19	H191	68.4°	90.0°
C22	C33	C32	H331	180.0°	90.0°
C33	C22	S20	N19	59.1°	90.0°
C33	C22	S20	O34	69.3°	90.0°
C33	C22	C23	H231	179.6°	90.0°
C22	C33	C32	H321	179.0°	90.0°
S20	C22	C33	C32	179.2°	90.0°
C22	S20	N19	O34	126.8°	90.0°
C22	S20	N19	C18	68.1°	90.0°
S20	C22	C23	H231	0.7°	90.0°
S20	C22	C33	H331	0.8°	90.0°
C22	S20	N19	H191	53.6°	90.0°
O17	C15	O16	C14	174.9°	90.0°
O17	C15	C14	C18	55.2°	90.0°
O17	C15	C14	C13	124.6°	90.0°
O17	C15	O16	H2	0.0°	90.0°
S20	N19	C18	H191	121.6°	90.0°
S20	N19	C18	C14	107.1°	90.0°
S20	N19	C18	C35	72.3°	90.0°
O34	S20	N19	C18	58.7°	90.0°
O34	S20	N19	H191	179.6°	90.0°
O16	C15	C14	C18	129.5°	90.0°
O16	C15	C14	C13	50.6°	90.0°
C15	C14	C18	N19	1.3°	90.0°
C15	C14	C18	C13	179.8°	90.0°
C15	C14	C18	C35	179.3°	90.0°
C15	C14	C13	C12	178.9°	90.0°
C15	C14	C13	H131	1.0°	90.0°
C14	C15	O16	H2	174.9°	90.0°
N19	C18	C14	C35	179.4°	90.0°
N19	C18	C14	C13	178.9°	90.0°
N19	C18	C35	C11	179.7°	90.0°
N19	C18	C35	H351	0.3°	90.0°
C18	C14	C13	C12	0.9°	90.0°
C14	C18	C35	C11	0.8°	90.0°
C18	C14	C13	H131	179.1°	90.0°
C14	C18	C35	H351	179.2°	90.0°
C14	C18	N19	H191	14.5°	90.0°
C13	C14	C18	C35	0.5°	90.0°
C14	C13	C12	H131	180.0°	90.0°
C14	C13	C12	C11	0.0°	90.0°
C14	C13	C12	H121	180.0°	90.0°
C18	C35	C11	H351	180.0°	90.0°
C18	C35	C11	C12	1.7°	90.0°
C18	C35	C11	C10	176.7°	90.0°
C35	C18	N19	H191	166.1°	90.0°
C13	C12	C11	C35	1.4°	90.0°
C13	C12	C11	H121	180.0°	90.0°
C13	C12	C11	C10	177.1°	90.0°
C35	C11	C12	C10	175.7°	90.0°
C35	C11	C10	C36	139.2°	90.0°
C35	C11	C10	C04	39.8°	90.0°
C35	C11	C12	H121	178.6°	90.0°
C12	C11	C10	C36	36.2°	90.0°
C12	C11	C10	C04	144.9°	90.0°
C11	C12	C13	H131	180.0°	90.0°
C12	C11	C35	H351	178.3°	90.0°
C11	C10	C36	C04	179.1°	90.0°
C11	C10	C04	O05	2.3°	90.0°
C11	C10	C36	C37	179.9°	90.0°
C11	C10	C04	C03	179.3°	90.0°
C10	C11	C12	H121	2.9°	90.0°
C10	C11	C35	H351	3.3°	90.0°
C11	C10	C36	H361	0.1°	90.0°
C36	C10	C04	O05	178.9°	90.0°
C10	C36	C37	H361	180.0°	90.0°
C36	C10	C04	C03	0.5°	90.0°
C10	C36	C37	C02	1.5°	90.0°
C10	C36	C37	H371	178.5°	90.0°
C10	C04	O05	C06	95.7°	90.0°
C10	C04	O05	C03	178.3°	90.0°
C04	C10	C36	C37	1.0°	90.0°
C10	C04	C03	C02	0.6°	90.0°
C10	C04	C03	H031	179.4°	90.0°
C04	C10	C36	H361	179.0°	90.0°
O05	C06	C07	H061	120.3°	90.0°
O05	C06	C07	H062	120.3°	90.0°
C06	O05	C04	C03	82.6°	90.0°
O05	C06	C07	O09	55.5°	90.0°
O05	C06	C07	O08	125.5°	90.0°
O05	C06	H061	H062	119.1°	90.0°
C04	O05	C06	C07	81.3°	90.0°
O05	C04	C03	C02	179.0°	90.0°
O05	C04	C03	H031	1.0°	90.0°
C04	O05	C06	H061	39.0°	90.0°
C04	O05	C06	H062	158.4°	90.0°
C36	C37	C02	H371	180.0°	90.0°
C36	C37	C02	C03	1.6°	90.0°
C36	C37	C02	CL01	179.4°	90.0°
C06	C07	O09	O08	179.1°	90.0°
C07	C06	H061	H062	119.1°	90.0°
C06	C07	O08	H1	179.1°	90.0°
C04	C03	C02	C37	1.1°	90.0°
C04	C03	C02	H031	180.0°	90.0°
C04	C03	C02	CL01	178.7°	90.0°
C37	C02	C03	CL01	177.6°	90.0°
C37	C02	C03	H031	178.9°	90.0°
C02	C37	C36	H361	178.5°	90.0°
O09	C07	C06	H061	175.8°	90.0°
O09	C07	C06	H062	64.8°	90.0°
O09	C07	O08	H1	0.0°	90.0°
O08	C07	C06	H061	5.2°	90.0°
O08	C07	C06	H062	114.2°	90.0°
C03	C02	C37	H371	178.4°	90.0°
CL01	C02	C03	H031	1.3°	90.0°
CL01	C02	C37	H371	0.6°	90.0°
H131	C13	C12	H121	0.0°	90.0°
H241	C24	C23	H231	0.9°	90.0°
H281	C28	C27	H271	1.0°	90.0°
H281	C28	C29	H291	0.4°	90.0°
H291	C29	C30	H301	0.0°	90.0°
H301	C30	C31	H311	0.1°	90.0°
H321	C32	C33	H331	1.0°	90.0°
H361	C36	C37	H371	1.5°	90.0°

Release date:	2024-03-27
Definition date:	2023-03-28
Last modified:	2024-03-22
Release status:	REL
Processing site:	PDBJ
Derived from:	8IT6