WOI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.41Å	1.36Å	Aromatic
C1	N3	sing	1.33Å	1.35Å	Aromatic
C1	S4	sing	1.76Å	1.70Å
C2	C5	sing	1.40Å	1.42Å	Aromatic
C2	C6	sing	1.47Å	1.50Å
N3	C7	doub	1.33Å	1.37Å	Aromatic
S4	C8	sing	1.76Å	1.74Å
C5	N9	doub	1.32Å	1.36Å	Aromatic
C7	N9	sing	1.33Å	1.36Å	Aromatic
C5	C10	sing	1.51Å	1.52Å
C6	O11	doub	1.22Å	1.34Å
C6	O12	sing	1.35Å	1.17Å
C7	C13	sing	1.48Å	1.45Å
C8	C14	doub	1.39Å	1.39Å	Aromatic
C8	C15	sing	1.39Å	1.40Å	Aromatic
C13	C16	doub	1.40Å	1.38Å	Aromatic
C13	C17	sing	1.39Å	1.43Å	Aromatic
C14	C18	sing	1.38Å	1.40Å	Aromatic
C15	C19	doub	1.38Å	1.40Å	Aromatic
C16	C20	sing	1.38Å	1.39Å	Aromatic
C17	C21	doub	1.38Å	1.39Å	Aromatic
C18	C22	doub	1.38Å	1.37Å	Aromatic
C19	C22	sing	1.38Å	1.39Å	Aromatic
C20	C23	doub	1.38Å	1.39Å	Aromatic
C21	C23	sing	1.38Å	1.37Å	Aromatic
C22	F24	sing	1.35Å	1.34Å
C10	H25	sing	1.09Å	1.10Å
C10	H27	sing	1.09Å	1.10Å
C10	H26	sing	1.09Å	1.10Å
O12	H1	sing	0.97Å	0.95Å
C15	H30	sing	1.08Å	1.08Å
C16	H31	sing	1.08Å	1.08Å
C17	H32	sing	1.08Å	1.08Å
C18	H33	sing	1.08Å	1.08Å
C19	H34	sing	1.08Å	1.08Å
C20	H35	sing	1.08Å	1.08Å
C21	H36	sing	1.08Å	1.08Å
C23	H37	sing	1.08Å	1.08Å
C14	H29	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N3	120.5°	118.8°
C2	C1	S4	118.8°	120.6°
C1	C2	C5	116.8°	118.1°
C1	C2	C6	118.6°	120.9°
N3	C1	S4	120.6°	120.6°
C1	N3	C7	121.1°	120.7°
C1	S4	C8	102.5°	100.0°
C5	C2	C6	124.6°	120.9°
C2	C5	N9	123.1°	119.1°
C2	C5	C10	121.7°	120.5°
C2	C6	O11	114.7°	120.0°
C2	C6	O12	120.7°	120.0°
N3	C7	N9	121.4°	122.0°
N3	C7	C13	118.7°	119.0°
S4	C8	C14	119.1°	120.1°
S4	C8	C15	122.5°	120.0°
C5	N9	C7	117.1°	121.1°
N9	C5	C10	115.2°	120.4°
N9	C7	C13	119.8°	119.0°
C5	C10	H25	109.5°	109.5°
C5	C10	H27	109.5°	109.5°
C5	C10	H26	109.4°	109.5°
O11	C6	O12	123.8°	120.0°
C6	O12	H1	109.5°	117.0°
C7	C13	C16	124.4°	120.2°
C7	C13	C17	117.4°	120.2°
C14	C8	C15	118.3°	119.9°
C8	C14	C18	121.6°	120.0°
C8	C14	H29	119.2°	120.0°
C8	C15	C19	120.2°	119.9°
C8	C15	H30	119.9°	120.0°
C16	C13	C17	118.0°	119.7°
C13	C16	C20	121.0°	119.9°
C13	C16	H31	119.5°	120.0°
C13	C17	C21	121.3°	119.9°
C13	C17	H32	119.4°	120.1°
C14	C18	C22	119.3°	120.0°
C14	C18	H33	120.3°	120.0°
C18	C14	H29	119.2°	120.0°
C15	C19	C22	119.9°	120.1°
C19	C15	H30	119.9°	120.1°
C15	C19	H34	120.0°	120.0°
C16	C20	C23	119.5°	120.1°
C20	C16	H31	119.5°	120.1°
C16	C20	H35	120.2°	120.0°
C17	C21	C23	118.1°	120.1°
C21	C17	H32	119.4°	120.1°
C17	C21	H36	121.0°	119.9°
C18	C22	C19	120.6°	120.1°
C18	C22	F24	117.3°	120.0°
C22	C18	H33	120.3°	120.0°
C19	C22	F24	122.0°	119.9°
C22	C19	H34	120.1°	119.9°
C20	C23	C21	122.0°	120.2°
C23	C20	H35	120.2°	119.9°
C20	C23	H37	119.0°	119.9°
C23	C21	H36	120.9°	119.9°
C21	C23	H37	119.0°	119.8°
H25	C10	H27	109.5°	109.5°
H25	C10	H26	109.5°	109.4°
H27	C10	H26	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N3	S4	175.3°	179.8°
C1	C2	C5	C6	179.5°	180.0°
C2	C1	N3	C7	0.1°	0.0°
C2	C1	S4	C8	168.2°	174.9°
C1	C2	C5	N9	2.6°	0.0°
C1	C2	C5	C10	177.7°	180.0°
C1	C2	C6	O11	63.2°	90.0°
C1	C2	C6	O12	126.8°	90.0°
N3	C1	C2	C5	2.0°	0.0°
N3	C1	C2	C6	177.5°	180.0°
N3	C1	S4	C8	7.2°	5.4°
C1	N3	C7	N9	1.8°	0.0°
C1	N3	C7	C13	175.5°	180.0°
S4	C1	C2	C5	173.4°	179.7°
S4	C1	C2	C6	7.1°	0.2°
S4	C1	N3	C7	175.4°	179.7°
C1	S4	C8	C14	106.3°	85.6°
C1	S4	C8	C15	77.1°	94.9°
C2	C5	N9	C10	179.6°	180.0°
C2	C5	N9	C7	1.0°	0.0°
C5	C2	C6	O11	116.4°	90.0°
C5	C2	C6	O12	53.6°	90.0°
C2	C5	C10	H25	179.7°	90.0°
C2	C5	C10	H27	59.6°	30.0°
C2	C5	C10	H26	60.3°	150.0°
C6	C2	C5	N9	176.9°	180.0°
C6	C2	C5	C10	2.7°	0.0°
C2	C6	O11	O12	169.6°	180.0°
C2	C6	O12	H1	169.1°	180.0°
N3	C7	N9	C5	1.2°	0.0°
N3	C7	N9	C13	177.3°	180.0°
N3	C7	C13	C16	175.3°	5.6°
N3	C7	C13	C17	1.2°	174.2°
S4	C8	C14	C15	176.8°	179.5°
S4	C8	C14	C18	177.1°	179.9°
S4	C8	C15	C19	176.0°	179.5°
S4	C8	C15	H30	4.0°	0.2°
S4	C8	C14	H29	2.9°	0.7°
C5	N9	C7	C13	176.1°	180.0°
N9	C5	C10	H25	0.0°	90.0°
N9	C5	C10	H27	120.0°	150.0°
N9	C5	C10	H26	120.0°	30.0°
C7	N9	C5	C10	179.3°	180.0°
N9	C7	C13	C16	2.0°	174.4°
N9	C7	C13	C17	176.2°	5.8°
C5	C10	H25	H27	120.0°	120.0°
C5	C10	H25	H26	120.0°	120.0°
C5	C10	H27	H26	120.0°	120.0°
O11	C6	O12	H1	0.0°	0.1°
C7	C13	C16	C17	174.1°	179.8°
C7	C13	C16	C20	177.8°	179.7°
C7	C13	C17	C21	175.3°	179.7°
C7	C13	C16	H31	2.2°	0.2°
C7	C13	C17	H32	4.7°	0.2°
C8	C14	C18	H29	180.0°	179.4°
C14	C8	C15	C19	0.7°	0.1°
C8	C14	C18	C22	0.3°	0.7°
C14	C8	C15	H30	179.3°	179.7°
C8	C14	C18	H33	179.7°	179.8°
C15	C8	C14	C18	0.4°	0.4°
C8	C15	C19	H30	180.0°	179.7°
C8	C15	C19	C22	2.4°	0.3°
C8	C15	C19	H34	177.6°	179.8°
C15	C8	C14	H29	179.6°	179.8°
C13	C16	C20	H31	180.0°	180.0°
C16	C13	C17	C21	0.8°	0.1°
C13	C16	C20	C23	3.7°	0.0°
C16	C13	C17	H32	179.2°	180.0°
C13	C16	C20	H35	176.3°	180.0°
C17	C13	C16	C20	3.7°	0.0°
C13	C17	C21	H32	180.0°	179.9°
C13	C17	C21	C23	2.2°	0.1°
C17	C13	C16	H31	176.3°	180.0°
C13	C17	C21	H36	177.8°	180.0°
C14	C18	C22	H33	180.0°	179.5°
C14	C18	C22	C19	2.1°	0.5°
C14	C18	C22	F24	178.8°	179.5°
C15	C19	C22	C18	3.2°	0.0°
C15	C19	C22	H34	180.0°	180.0°
C15	C19	C22	F24	179.7°	180.0°
C16	C20	C23	H35	180.0°	180.0°
C16	C20	C23	C21	0.6°	0.0°
C16	C20	C23	H37	179.4°	179.9°
C17	C21	C23	C20	2.3°	0.1°
C17	C21	C23	H36	180.0°	179.9°
C17	C21	C23	H37	177.7°	179.9°
C18	C22	C19	F24	176.5°	180.0°
C18	C22	C19	H34	176.8°	180.0°
C22	C18	C14	H29	179.7°	180.0°
C22	C19	C15	H30	177.6°	180.0°
C19	C22	C18	H33	177.9°	180.0°
C20	C23	C21	H37	180.0°	180.0°
C23	C20	C16	H31	176.3°	180.0°
C20	C23	C21	H36	177.7°	180.0°
C23	C21	C17	H32	177.8°	180.0°
C21	C23	C20	H35	179.4°	180.0°
F24	C22	C18	H33	1.2°	0.0°
F24	C22	C19	H34	0.3°	0.0°
H25	C10	H27	H26	120.0°	120.0°
H30	C15	C19	H34	2.4°	0.1°
H31	C16	C20	H35	3.7°	0.0°
H32	C17	C21	H36	2.2°	0.1°
H33	C18	C14	H29	0.3°	0.4°
H35	C20	C23	H37	0.6°	0.1°
H36	C21	C23	H37	2.3°	0.0°

Release date:	2023-06-14
Definition date:	2023-05-15
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7G1K