MWR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.44Å	Aromatic
C3	C4	doub	1.39Å	1.36Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.52Å
C3	O8	sing	1.36Å	1.36Å
C4	CL9	sing	1.74Å	1.73Å
O8	C10	sing	1.36Å	1.32Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C10	C15	sing	1.39Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.37Å	Aromatic
C7	N16	sing	1.47Å	1.43Å
N16	C17	sing	1.35Å	1.43Å
C17	C18	sing	1.40Å	1.49Å
C18	C19	doub	1.38Å	1.37Å
C19	C20	sing	1.41Å	1.42Å
N16	C21	sing	1.36Å	1.31Å
C20	C21	doub	1.35Å	1.37Å
C17	O22	doub	1.22Å	1.29Å
C19	O23	sing	1.35Å	1.34Å
C2	H24	sing	1.08Å	1.08Å
C5	H25	sing	1.08Å	1.08Å
C6	H26	sing	1.08Å	1.08Å
C7	H28	sing	1.09Å	1.10Å
C7	H27	sing	1.09Å	1.10Å
C11	H29	sing	1.08Å	1.08Å
C12	H30	sing	1.08Å	1.08Å
C13	H31	sing	1.08Å	1.08Å
C14	H32	sing	1.08Å	1.08Å
C15	H33	sing	1.08Å	1.08Å
C18	H34	sing	1.08Å	1.08Å
C20	H35	sing	1.08Å	1.08Å
C21	H36	sing	1.08Å	1.08Å
O23	H37	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.7°	119.9°
C2	C1	C6	114.5°	120.0°
C2	C1	C7	123.7°	120.0°
C1	C2	H24	120.1°	120.0°
C2	C3	C4	124.5°	119.9°
C2	C3	O8	120.7°	120.0°
C3	C2	H24	120.1°	120.1°
C3	C4	C5	114.5°	120.0°
C4	C3	O8	114.8°	120.1°
C3	C4	CL9	119.3°	120.0°
C4	C5	C6	123.0°	120.0°
C5	C4	CL9	126.1°	120.0°
C4	C5	H25	118.5°	120.0°
C1	C6	C5	123.4°	120.2°
C6	C1	C7	121.6°	120.0°
C1	C6	H26	118.3°	119.9°
C6	C5	H25	118.5°	120.0°
C5	C6	H26	118.3°	119.9°
C1	C7	N16	109.8°	109.4°
C1	C7	H28	109.4°	109.4°
C1	C7	H27	109.4°	109.4°
C3	O8	C10	117.5°	118.0°
O8	C10	C11	108.6°	120.0°
O8	C10	C15	127.6°	120.1°
C10	C11	C12	116.9°	119.9°
C11	C10	C15	123.8°	119.9°
C10	C11	H29	121.6°	120.1°
C11	C12	C13	122.2°	120.1°
C12	C11	H29	121.6°	120.0°
C11	C12	H30	118.9°	120.0°
C12	C13	C14	119.1°	120.1°
C13	C12	H30	118.9°	120.0°
C12	C13	H31	120.5°	120.0°
C13	C14	C15	121.3°	120.1°
C14	C13	H31	120.4°	119.9°
C13	C14	H32	119.3°	120.0°
C10	C15	C14	116.5°	119.9°
C10	C15	H33	121.7°	120.0°
C15	C14	H32	119.3°	119.9°
C14	C15	H33	121.7°	120.1°
C7	N16	C17	118.4°	119.5°
C7	N16	C21	119.2°	119.5°
N16	C7	H28	109.4°	109.5°
N16	C7	H27	109.4°	109.5°
N16	C17	C18	117.4°	120.2°
C17	N16	C21	121.8°	121.0°
N16	C17	O22	116.6°	119.9°
C17	C18	C19	118.7°	119.1°
C18	C17	O22	125.9°	120.0°
C17	C18	H34	120.6°	120.4°
C18	C19	C20	118.6°	119.0°
C18	C19	O23	122.9°	120.5°
C19	C18	H34	120.7°	120.5°
C19	C20	C21	122.7°	119.8°
C20	C19	O23	118.5°	120.5°
C19	C20	H35	118.7°	120.1°
N16	C21	C20	120.8°	120.9°
N16	C21	H36	119.6°	119.5°
C21	C20	H35	118.6°	120.2°
C20	C21	H36	119.6°	119.5°
C19	O23	H37	109.5°	114.0°
H28	C7	H27	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H24	180.0°	180.0°
C1	C2	C3	C4	5.2°	0.0°
C2	C1	C6	C7	174.6°	179.7°
C2	C1	C6	C5	5.4°	0.0°
C1	C2	C3	O8	174.8°	180.0°
C2	C1	C7	N16	35.2°	90.0°
C2	C1	C6	H26	174.6°	180.0°
C2	C1	C7	H28	84.8°	150.0°
C2	C1	C7	H27	155.2°	30.0°
C2	C3	C4	O8	180.0°	180.0°
C2	C3	C4	C5	2.0°	0.0°
C3	C2	C1	C6	6.4°	0.0°
C3	C2	C1	C7	179.1°	179.7°
C2	C3	C4	CL9	175.2°	180.0°
C2	C3	O8	C10	33.3°	0.5°
C3	C4	C5	CL9	177.0°	179.9°
C3	C4	C5	C6	0.8°	0.0°
C4	C3	O8	C10	146.7°	179.5°
C4	C3	C2	H24	174.8°	180.0°
C3	C4	C5	H25	179.2°	180.0°
C4	C5	C6	C1	2.7°	0.0°
C4	C5	C6	H25	180.0°	180.0°
C5	C4	C3	O8	178.0°	180.0°
C4	C5	C6	H26	177.3°	180.0°
C1	C6	C5	H26	180.0°	180.0°
C6	C1	C7	N16	150.7°	90.3°
C6	C1	C2	H24	173.6°	179.9°
C1	C6	C5	H25	177.3°	180.0°
C6	C1	C7	H28	89.2°	29.7°
C6	C1	C7	H27	30.7°	149.8°
C5	C6	C1	C7	180.0°	179.7°
C6	C5	C4	CL9	176.2°	180.0°
C1	C7	N16	H28	120.0°	120.0°
C1	C7	N16	H27	120.0°	119.9°
C1	C7	N16	C17	107.6°	90.0°
C1	C7	N16	C21	63.2°	90.3°
C7	C1	C2	H24	0.9°	0.3°
C7	C1	C6	H26	0.0°	0.3°
C1	C7	H28	H27	119.9°	120.0°
O8	C3	C4	CL9	4.8°	0.0°
C3	O8	C10	C11	139.4°	90.0°
C3	O8	C10	C15	43.2°	90.3°
O8	C3	C2	H24	5.2°	0.0°
CL9	C4	C5	H25	3.8°	0.1°
O8	C10	C11	C15	177.5°	179.7°
O8	C10	C11	C12	175.8°	179.9°
O8	C10	C15	C14	173.5°	179.8°
O8	C10	C11	H29	4.3°	0.1°
O8	C10	C15	H33	6.5°	0.1°
C10	C11	C12	H29	180.0°	180.0°
C10	C11	C12	C13	2.1°	0.0°
C11	C10	C15	C14	3.6°	0.6°
C10	C11	C12	H30	177.9°	180.0°
C11	C10	C15	H33	176.5°	179.8°
C11	C12	C13	H30	180.0°	180.0°
C11	C12	C13	C14	3.9°	0.0°
C12	C11	C10	C15	1.8°	0.3°
C11	C12	C13	H31	176.1°	180.0°
C12	C13	C14	H31	180.0°	180.0°
C12	C13	C14	C15	1.9°	0.3°
C13	C12	C11	H29	177.9°	180.0°
C12	C13	C14	H32	178.1°	180.0°
C13	C14	C15	C10	1.6°	0.5°
C13	C14	C15	H32	180.0°	179.8°
C14	C13	C12	H30	176.1°	180.0°
C13	C14	C15	H33	178.4°	179.8°
C10	C15	C14	H33	180.0°	179.7°
C15	C10	C11	H29	178.2°	179.7°
C10	C15	C14	H32	178.4°	179.7°
C15	C14	C13	H31	178.1°	179.8°
C7	N16	C17	C21	170.6°	179.6°
C7	N16	C17	C18	171.5°	179.9°
C7	N16	C21	C20	172.8°	179.8°
C7	N16	C17	O22	4.7°	0.1°
N16	C7	H28	H27	119.8°	120.1°
C7	N16	C21	H36	7.2°	0.1°
N16	C17	C18	O22	175.9°	180.0°
N16	C17	C18	C19	0.9°	0.0°
C17	N16	C21	C20	2.3°	0.6°
C17	N16	C7	H28	12.4°	29.9°
C17	N16	C7	H27	132.3°	150.0°
N16	C17	C18	H34	179.1°	180.0°
C17	N16	C21	H36	177.7°	179.7°
C17	C18	C19	H34	180.0°	180.0°
C17	C18	C19	C20	2.2°	0.0°
C18	C17	N16	C21	0.9°	0.3°
C17	C18	C19	O23	179.1°	180.0°
C18	C19	C20	O23	178.7°	180.0°
C18	C19	C20	C21	3.6°	0.2°
C19	C18	C17	O22	175.0°	180.0°
C18	C19	C20	H35	176.3°	180.0°
C18	C19	O23	H37	180.0°	180.0°
C19	C20	C21	N16	3.7°	0.5°
C19	C20	C21	H35	180.0°	179.8°
C20	C19	C18	H34	177.9°	180.0°
C19	C20	C21	H36	176.3°	179.8°
C20	C19	O23	H37	1.3°	0.0°
N16	C21	C20	H36	180.0°	179.7°
C21	N16	C17	O22	175.3°	179.7°
C21	N16	C7	H28	176.8°	149.7°
C21	N16	C7	H27	56.8°	29.6°
N16	C21	C20	H35	176.3°	179.7°
C21	C20	C19	O23	177.6°	179.8°
O22	C17	C18	H34	5.0°	0.0°
O23	C19	C18	H34	0.8°	0.0°
O23	C19	C20	H35	2.4°	0.0°
H25	C5	C6	H26	2.7°	0.0°
H29	C11	C12	H30	2.1°	0.0°
H30	C12	C13	H31	3.9°	0.0°
H31	C13	C14	H32	1.9°	0.0°
H32	C14	C15	H33	1.6°	0.0°
H35	C20	C21	H36	3.7°	0.0°

Release date:	2023-06-14
Definition date:	2023-05-05
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FWG