W8H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	S2	sing	1.76Å	1.77Å
C1	C3	doub	1.39Å	1.38Å	Aromatic
C1	C4	sing	1.39Å	1.39Å	Aromatic
S2	C5	sing	1.81Å	1.79Å
C3	C6	sing	1.38Å	1.41Å	Aromatic
C4	C7	doub	1.38Å	1.42Å	Aromatic
C5	C8	sing	1.53Å	1.51Å
C5	C9	sing	1.51Å	1.53Å
C6	C10	doub	1.38Å	1.39Å	Aromatic
C7	C10	sing	1.38Å	1.40Å	Aromatic
C8	C11	sing	1.53Å	1.53Å
C9	O12	doub	1.21Å	1.26Å
C9	O13	sing	1.34Å	1.24Å
C10	C14	sing	1.51Å	1.48Å
C11	C15	sing	1.53Å	1.51Å
C15	C16	sing	1.53Å	1.53Å
C16	S17	sing	1.81Å	1.77Å
S17	C18	sing	1.76Å	1.76Å
C18	C19	doub	1.39Å	1.39Å	Aromatic
C18	C20	sing	1.39Å	1.41Å	Aromatic
C19	C21	sing	1.38Å	1.40Å	Aromatic
C20	C22	doub	1.38Å	1.39Å	Aromatic
C21	C23	doub	1.38Å	1.40Å	Aromatic
C22	C23	sing	1.38Å	1.38Å	Aromatic
C11	H32	sing	1.09Å	1.10Å
C11	H33	sing	1.09Å	1.10Å
C15	H39	sing	1.09Å	1.10Å
C15	H38	sing	1.09Å	1.10Å
C16	H40	sing	1.09Å	1.10Å
C16	H41	sing	1.09Å	1.10Å
C19	H42	sing	1.08Å	1.08Å
C20	H43	sing	1.08Å	1.08Å
C21	H44	sing	1.08Å	1.08Å
C22	H45	sing	1.08Å	1.08Å
C3	H25	sing	1.08Å	1.08Å
C4	H26	sing	1.08Å	1.08Å
C5	H27	sing	1.09Å	1.10Å
C6	H28	sing	1.08Å	1.08Å
C7	H29	sing	1.08Å	1.08Å
C8	H30	sing	1.09Å	1.10Å
C8	H31	sing	1.09Å	1.10Å
O13	H2	sing	0.97Å	0.95Å
C14	H36	sing	1.09Å	1.10Å
C14	H37	sing	1.09Å	1.10Å
C14	H35	sing	1.09Å	1.10Å
CL24	C23	sing	1.74Å	1.72Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C1	C3	117.4°	120.1°
S2	C1	C4	124.5°	120.1°
C1	S2	C5	108.4°	103.0°
C3	C1	C4	118.0°	119.8°
C1	C3	C6	123.0°	120.0°
C1	C3	H25	118.5°	120.0°
C1	C4	C7	118.4°	120.0°
C1	C4	H26	120.8°	120.1°
S2	C5	C8	109.8°	109.4°
S2	C5	C9	110.0°	109.5°
S2	C5	H27	105.6°	109.5°
C3	C6	C10	120.9°	120.1°
C6	C3	H25	118.5°	120.0°
C3	C6	H28	119.5°	120.0°
C4	C7	C10	124.1°	120.0°
C7	C4	H26	120.8°	120.0°
C4	C7	H29	117.9°	120.0°
C8	C5	C9	114.0°	109.4°
C5	C8	C11	114.9°	109.5°
C8	C5	H27	108.7°	109.4°
C5	C8	H30	108.1°	109.5°
C5	C8	H31	108.1°	109.4°
C5	C9	O12	125.4°	120.0°
C5	C9	O13	118.5°	120.0°
C9	C5	H27	108.4°	109.5°
C6	C10	C7	115.5°	120.2°
C6	C10	C14	121.9°	119.9°
C10	C6	H28	119.6°	119.9°
C7	C10	C14	122.6°	119.9°
C10	C7	H29	117.9°	119.9°
C8	C11	C15	118.1°	109.5°
C8	C11	H32	107.3°	109.4°
C8	C11	H33	107.3°	109.4°
C11	C8	H30	108.1°	109.5°
C11	C8	H31	108.1°	109.5°
O12	C9	O13	116.1°	120.0°
C9	O13	H2	109.5°	117.0°
C10	C14	H36	109.5°	109.5°
C10	C14	H37	109.4°	109.4°
C10	C14	H35	109.5°	109.5°
C11	C15	C16	116.3°	109.5°
C15	C11	H32	107.3°	109.5°
C15	C11	H33	107.3°	109.5°
C11	C15	H39	107.7°	109.5°
C11	C15	H38	107.8°	109.5°
C15	C16	S17	110.8°	109.5°
C16	C15	H39	107.7°	109.5°
C16	C15	H38	107.8°	109.5°
C15	C16	H40	109.2°	109.5°
C15	C16	H41	109.1°	109.5°
C16	S17	C18	101.1°	103.0°
S17	C16	H40	109.1°	109.4°
S17	C16	H41	109.1°	109.4°
S17	C18	C19	121.0°	120.0°
S17	C18	C20	117.5°	120.0°
C19	C18	C20	121.3°	119.9°
C18	C19	C21	116.0°	119.9°
C18	C19	H42	122.0°	120.0°
C18	C20	C22	121.5°	119.9°
C18	C20	H43	119.2°	120.0°
C19	C21	C23	122.4°	120.1°
C21	C19	H42	122.0°	120.0°
C19	C21	H44	118.8°	119.9°
C20	C22	C23	117.5°	120.1°
C22	C20	H43	119.3°	120.0°
C20	C22	H45	121.2°	120.0°
C21	C23	C22	121.0°	120.1°
C23	C21	H44	118.8°	120.0°
C21	C23	CL24	119.0°	119.9°
C23	C22	H45	121.3°	119.9°
C22	C23	CL24	120.0°	120.0°
H32	C11	H33	109.5°	109.5°
H39	C15	H38	109.4°	109.4°
H40	C16	H41	109.5°	109.5°
H30	C8	H31	109.5°	109.5°
H36	C14	H37	109.5°	109.5°
H36	C14	H35	109.4°	109.5°
H37	C14	H35	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C1	C3	C4	179.1°	179.8°
S2	C1	C3	C6	177.5°	179.9°
S2	C1	C4	C7	178.9°	180.0°
C1	S2	C5	C8	158.2°	170.4°
C1	S2	C5	C9	75.5°	69.7°
S2	C1	C3	H25	2.6°	0.3°
S2	C1	C4	H26	1.1°	0.2°
C1	S2	C5	H27	41.3°	50.4°
C3	C1	S2	C5	168.8°	173.8°
C1	C3	C6	H25	180.0°	179.7°
C3	C1	C4	C7	0.1°	0.2°
C1	C3	C6	C10	1.8°	0.1°
C3	C1	C4	H26	179.9°	180.0°
C1	C3	C6	H28	178.2°	180.0°
C4	C1	S2	C5	12.2°	6.4°
C4	C1	C3	C6	1.6°	0.3°
C1	C4	C7	H26	180.0°	179.8°
C1	C4	C7	C10	1.3°	0.0°
C4	C1	C3	H25	178.3°	180.0°
C1	C4	C7	H29	178.7°	180.0°
S2	C5	C8	C9	124.0°	120.0°
S2	C5	C8	H27	115.1°	120.0°
S2	C5	C9	H27	115.1°	120.1°
S2	C5	C8	C11	55.7°	65.0°
S2	C5	C9	O12	87.5°	116.3°
S2	C5	C9	O13	92.0°	63.6°
S2	C5	C8	H30	176.5°	55.0°
S2	C5	C8	H31	65.1°	175.0°
C3	C6	C10	H28	180.0°	179.9°
C3	C6	C10	C7	0.4°	0.2°
C3	C6	C10	C14	179.2°	179.9°
C4	C7	C10	C6	1.1°	0.2°
C4	C7	C10	H29	180.0°	180.0°
C4	C7	C10	C14	179.3°	180.0°
C8	C5	C9	H27	121.1°	120.0°
C5	C8	C11	H30	120.8°	120.0°
C5	C8	C11	H31	120.8°	119.9°
C8	C5	C9	O12	36.3°	123.7°
C8	C5	C9	O13	144.2°	56.4°
C5	C8	C11	C15	66.6°	180.0°
C5	C8	C11	H32	172.2°	60.0°
C5	C8	C11	H33	54.7°	60.0°
C5	C8	H30	H31	117.5°	120.0°
C9	C5	C8	C11	179.7°	175.0°
C5	C9	O12	O13	179.5°	179.9°
C9	C5	C8	H30	59.5°	65.0°
C9	C5	C8	H31	58.9°	55.0°
C5	C9	O13	H2	179.6°	180.0°
C6	C10	C7	C14	179.7°	179.8°
C10	C6	C3	H25	178.1°	179.8°
C6	C10	C7	H29	178.9°	179.8°
C6	C10	C14	H36	89.8°	90.0°
C6	C10	C14	H37	150.2°	150.0°
C6	C10	C14	H35	30.2°	30.0°
C10	C7	C4	H26	178.7°	179.8°
C7	C10	C6	H28	179.6°	179.8°
C7	C10	C14	H36	89.8°	90.3°
C7	C10	C14	H37	30.2°	29.8°
C7	C10	C14	H35	150.2°	149.8°
C8	C11	C15	H32	121.2°	120.0°
C8	C11	C15	H33	121.2°	120.0°
C8	C11	C15	C16	176.4°	NaN°
C8	C11	H32	H33	116.1°	120.0°
C8	C11	C15	H39	62.6°	60.0°
C8	C11	C15	H38	55.4°	60.0°
C11	C8	C5	H27	59.4°	55.0°
C11	C8	H30	H31	117.5°	120.0°
O12	C9	C5	H27	157.4°	3.8°
O12	C9	O13	H2	0.0°	0.1°
O13	C9	C5	H27	23.0°	176.3°
C14	C10	C6	H28	0.7°	0.0°
C14	C10	C7	H29	0.7°	0.0°
C10	C14	H36	H37	120.0°	120.0°
C10	C14	H36	H35	120.0°	120.0°
C10	C14	H37	H35	120.0°	120.0°
C11	C15	C16	H39	121.0°	120.1°
C11	C15	C16	H38	121.0°	120.0°
C11	C15	C16	S17	72.8°	180.0°
C15	C11	H32	H33	116.1°	120.1°
C11	C15	H39	H38	116.9°	120.0°
C11	C15	C16	H40	167.0°	60.0°
C11	C15	C16	H41	47.4°	60.0°
C15	C11	C8	H30	54.2°	60.0°
C15	C11	C8	H31	172.7°	60.0°
C15	C16	S17	H40	120.2°	120.0°
C15	C16	S17	H41	120.2°	120.0°
C15	C16	S17	C18	71.2°	180.0°
C16	C15	C11	H32	55.2°	60.0°
C16	C15	C11	H33	62.4°	60.0°
C16	C15	H39	H38	116.9°	120.0°
C15	C16	H40	H41	119.4°	120.1°
C16	S17	C18	C19	58.3°	180.0°
C16	S17	C18	C20	118.0°	0.3°
S17	C16	C15	H39	48.2°	60.0°
S17	C16	C15	H38	166.2°	59.9°
S17	C16	H40	H41	119.4°	120.0°
S17	C18	C19	C20	176.2°	179.7°
S17	C18	C19	C21	178.3°	179.7°
S17	C18	C20	C22	179.8°	179.8°
C18	S17	C16	H40	49.0°	60.0°
C18	S17	C16	H41	168.6°	60.0°
S17	C18	C19	H42	1.7°	0.3°
S17	C18	C20	H43	0.2°	0.3°
C18	C19	C21	H42	180.0°	180.0°
C19	C18	C20	C22	3.9°	0.1°
C18	C19	C21	C23	4.3°	0.0°
C19	C18	C20	H43	176.1°	180.0°
C18	C19	C21	H44	175.7°	180.0°
C20	C18	C19	C21	5.5°	0.0°
C18	C20	C22	H43	180.0°	180.0°
C18	C20	C22	C23	0.6°	0.1°
C20	C18	C19	H42	174.5°	180.0°
C18	C20	C22	H45	179.4°	179.9°
C19	C21	C23	H44	180.0°	180.0°
C19	C21	C23	C22	1.3°	0.0°
C19	C21	C23	CL24	179.8°	180.0°
C20	C22	C23	C21	0.7°	0.0°
C20	C22	C23	H45	180.0°	179.9°
C20	C22	C23	CL24	178.2°	180.0°
C21	C23	C22	CL24	178.9°	180.0°
C23	C21	C19	H42	175.7°	180.0°
C21	C23	C22	H45	179.4°	179.9°
C23	C22	C20	H43	179.4°	180.0°
C22	C23	C21	H44	178.7°	180.0°
H32	C11	C15	H39	176.2°	60.0°
H32	C11	C15	H38	65.8°	179.9°
H32	C11	C8	H30	67.0°	180.0°
H32	C11	C8	H31	51.4°	59.9°
H33	C11	C15	H39	58.6°	180.0°
H33	C11	C15	H38	176.6°	60.0°
H33	C11	C8	H30	175.5°	60.0°
H33	C11	C8	H31	66.1°	179.9°
H39	C15	C16	H40	72.0°	179.9°
H39	C15	C16	H41	168.4°	60.0°
H38	C15	C16	H40	46.0°	60.0°
H38	C15	C16	H41	73.6°	179.9°
H42	C19	C21	H44	4.3°	0.0°
H43	C20	C22	H45	0.6°	0.1°
H44	C21	C23	CL24	0.2°	0.0°
H45	C22	C23	CL24	1.8°	0.1°
H25	C3	C6	H28	1.8°	0.3°
H26	C4	C7	H29	1.2°	0.3°
H27	C5	C8	H30	61.5°	175.0°
H27	C5	C8	H31	179.8°	65.0°
H36	C14	H37	H35	120.0°	120.0°

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