WHN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.37Å	Aromatic
C2	C3	sing	1.36Å	1.36Å	Aromatic
C1	C4	sing	1.36Å	1.42Å	Aromatic
C4	C5	doub	1.41Å	1.39Å	Aromatic
C3	C6	doub	1.41Å	1.40Å	Aromatic
C5	C6	sing	1.42Å	1.42Å	Aromatic
C7	C8	sing	1.39Å	1.38Å	Aromatic
C6	C9	sing	1.41Å	1.40Å	Aromatic
C7	C9	doub	1.36Å	1.37Å	Aromatic
C5	C10	sing	1.41Å	1.45Å	Aromatic
C8	C10	doub	1.36Å	1.39Å	Aromatic
C10	C11	sing	1.51Å	1.53Å
C11	C12	sing	1.53Å	1.54Å
C12	C13	sing	1.51Å	1.50Å
C13	O14	sing	1.34Å	1.37Å
O14	C15	sing	1.34Å	1.46Å
C15	C16	sing	1.40Å	1.43Å
C16	C17	doub	1.38Å	1.31Å
C13	C18	doub	1.35Å	1.30Å
C17	C18	sing	1.41Å	1.44Å
C15	O19	doub	1.22Å	1.25Å
C17	O20	sing	1.35Å	1.33Å
C11	H28	sing	1.09Å	1.10Å
C11	H29	sing	1.09Å	1.10Å
C16	H32	sing	1.08Å	1.08Å
C18	H33	sing	1.08Å	1.08Å
C1	H21	sing	1.08Å	1.08Å
C2	H22	sing	1.08Å	1.08Å
C3	H23	sing	1.08Å	1.08Å
C4	H24	sing	1.08Å	1.08Å
C7	H25	sing	1.08Å	1.08Å
C8	H26	sing	1.08Å	1.08Å
C9	H27	sing	1.08Å	1.08Å
C12	H31	sing	1.09Å	1.10Å
C12	H30	sing	1.09Å	1.10Å
O20	H34	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.7°	121.0°
C2	C1	C4	118.5°	121.0°
C2	C1	H21	120.7°	119.5°
C1	C2	H22	119.2°	119.5°
C2	C3	C6	120.6°	119.6°
C3	C2	H22	119.1°	119.5°
C2	C3	H23	119.7°	120.2°
C1	C4	C5	121.3°	119.6°
C4	C1	H21	120.7°	119.5°
C1	C4	H24	119.3°	120.2°
C4	C5	C6	118.1°	119.4°
C4	C5	C10	123.5°	121.3°
C5	C4	H24	119.4°	120.2°
C3	C6	C5	119.7°	119.4°
C3	C6	C9	120.0°	121.2°
C6	C3	H23	119.7°	120.2°
C5	C6	C9	120.2°	119.4°
C6	C5	C10	118.4°	119.3°
C8	C7	C9	119.5°	121.0°
C7	C8	C10	122.6°	121.0°
C8	C7	H25	120.2°	119.5°
C7	C8	H26	118.7°	119.5°
C6	C9	C7	121.1°	119.6°
C6	C9	H27	119.5°	120.2°
C9	C7	H25	120.2°	119.5°
C7	C9	H27	119.4°	120.1°
C5	C10	C8	118.0°	119.7°
C5	C10	C11	121.5°	120.1°
C8	C10	C11	120.5°	120.2°
C10	C8	H26	118.7°	119.5°
C10	C11	C12	109.9°	109.5°
C10	C11	H28	109.4°	109.5°
C10	C11	H29	109.4°	109.5°
C11	C12	C13	113.5°	109.4°
C12	C11	H28	109.4°	109.5°
C12	C11	H29	109.4°	109.5°
C11	C12	H31	108.5°	109.5°
C11	C12	H30	108.4°	109.5°
C12	C13	O14	111.1°	119.4°
C12	C13	C18	128.6°	119.4°
C13	C12	H31	108.4°	109.4°
C13	C12	H30	108.4°	109.5°
C13	O14	C15	120.6°	121.3°
O14	C13	C18	120.3°	121.2°
O14	C15	C16	115.1°	120.2°
O14	C15	O19	120.9°	119.9°
C15	C16	C17	120.7°	118.9°
C16	C15	O19	123.9°	119.9°
C15	C16	H32	119.7°	120.6°
C16	C17	C18	120.7°	118.7°
C16	C17	O20	120.1°	120.7°
C17	C16	H32	119.6°	120.6°
C13	C18	C17	121.3°	119.8°
C13	C18	H33	119.3°	120.1°
C18	C17	O20	119.1°	120.7°
C17	C18	H33	119.3°	120.1°
C17	O20	H34	109.5°	113.9°
H28	C11	H29	109.5°	109.4°
H31	C12	H30	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H22	180.0°	179.9°
C2	C1	C4	H21	180.0°	179.9°
C2	C1	C4	C5	1.4°	0.0°
C1	C2	C3	C6	3.6°	0.1°
C1	C2	C3	H23	176.4°	179.9°
C2	C1	C4	H24	178.6°	180.0°
C3	C2	C1	C4	2.9°	0.1°
C2	C3	C6	H23	180.0°	180.0°
C2	C3	C6	C5	2.7°	0.0°
C2	C3	C6	C9	179.3°	180.0°
C3	C2	C1	H21	177.1°	179.9°
C1	C4	C5	H24	180.0°	179.9°
C1	C4	C5	C6	0.6°	0.1°
C1	C4	C5	C10	177.8°	180.0°
C4	C1	C2	H22	177.1°	180.0°
C4	C5	C6	C3	1.2°	0.1°
C4	C5	C6	C10	178.5°	179.9°
C4	C5	C6	C9	177.8°	179.9°
C4	C5	C10	C8	177.5°	179.6°
C4	C5	C10	C11	4.1°	0.1°
C5	C4	C1	H21	178.6°	179.9°
C3	C6	C5	C9	176.6°	180.0°
C3	C6	C9	C7	174.4°	179.8°
C3	C6	C5	C10	177.3°	180.0°
C6	C3	C2	H22	176.4°	179.9°
C3	C6	C9	H27	5.6°	0.1°
C5	C6	C9	C7	2.2°	0.2°
C6	C5	C10	C8	0.9°	0.3°
C6	C5	C10	C11	177.5°	180.0°
C5	C6	C3	H23	177.3°	180.0°
C6	C5	C4	H24	179.4°	179.9°
C5	C6	C9	H27	177.8°	180.0°
C8	C7	C9	C6	4.8°	0.2°
C8	C7	C9	H25	180.0°	179.9°
C7	C8	C10	C5	1.7°	0.3°
C7	C8	C10	H26	180.0°	180.0°
C7	C8	C10	C11	179.8°	180.0°
C8	C7	C9	H27	175.2°	180.0°
C6	C9	C7	H27	180.0°	179.8°
C9	C6	C5	C10	0.7°	0.0°
C9	C6	C3	H23	0.7°	0.0°
C6	C9	C7	H25	175.2°	179.7°
C9	C7	C8	C10	4.6°	0.1°
C9	C7	C8	H26	175.4°	179.9°
C5	C10	C8	C11	178.4°	179.7°
C5	C10	C11	C12	91.2°	85.0°
C5	C10	C11	H28	148.8°	155.0°
C5	C10	C11	H29	28.9°	35.1°
C10	C5	C4	H24	2.2°	0.0°
C5	C10	C8	H26	178.3°	179.7°
C8	C10	C11	C12	87.2°	95.3°
C8	C10	C11	H28	32.8°	24.7°
C8	C10	C11	H29	152.7°	144.7°
C10	C8	C7	H25	175.4°	180.0°
C10	C11	C12	H28	120.1°	120.0°
C10	C11	C12	H29	120.1°	120.0°
C10	C11	C12	C13	73.0°	180.0°
C10	C11	H28	H29	119.8°	120.0°
C11	C10	C8	H26	0.2°	0.0°
C10	C11	C12	H31	166.4°	60.1°
C10	C11	C12	H30	47.6°	60.0°
C11	C12	C13	H31	120.6°	120.0°
C11	C12	C13	H30	120.6°	120.0°
C11	C12	C13	O14	62.1°	85.1°
C11	C12	C13	C18	117.2°	94.7°
C12	C11	H28	H29	119.8°	120.0°
C11	C12	H31	H30	118.2°	120.0°
C12	C13	O14	C18	179.4°	179.8°
C12	C13	O14	C15	174.7°	179.7°
C12	C13	C18	C17	178.3°	179.8°
C13	C12	C11	H28	47.1°	60.0°
C13	C12	C11	H29	166.9°	60.0°
C12	C13	C18	H33	1.7°	0.2°
C13	C12	H31	H30	118.1°	120.0°
C13	O14	C15	C16	12.5°	0.1°
O14	C13	C18	C17	1.0°	0.0°
C13	O14	C15	O19	169.7°	180.0°
O14	C13	C18	H33	179.0°	180.0°
O14	C13	C12	H31	58.5°	155.0°
O14	C13	C12	H30	177.3°	34.9°
O14	C15	C16	O19	177.7°	179.9°
O14	C15	C16	C17	12.9°	0.0°
C15	O14	C13	C18	5.9°	0.1°
O14	C15	C16	H32	167.1°	179.9°
C15	C16	C17	H32	180.0°	180.0°
C15	C16	C17	C18	6.9°	0.0°
C15	C16	C17	O20	176.5°	180.0°
C16	C17	C18	C13	0.6°	0.0°
C16	C17	C18	O20	176.7°	180.0°
C17	C16	C15	O19	169.4°	179.9°
C16	C17	C18	H33	179.4°	180.0°
C16	C17	O20	H34	180.0°	0.0°
C13	C18	C17	H33	180.0°	180.0°
C13	C18	C17	O20	176.0°	180.0°
C18	C13	C12	H31	122.2°	25.2°
C18	C13	C12	H30	3.4°	145.3°
C18	C17	C16	H32	173.1°	180.0°
C18	C17	O20	H34	3.3°	180.0°
O19	C15	C16	H32	10.6°	0.0°
O20	C17	C16	H32	3.5°	0.0°
O20	C17	C18	H33	3.9°	0.0°
H28	C11	C12	H31	73.5°	179.9°
H28	C11	C12	H30	167.7°	60.0°
H29	C11	C12	H31	46.3°	60.0°
H29	C11	C12	H30	72.5°	180.0°
H21	C1	C2	H22	2.9°	0.2°
H21	C1	C4	H24	1.4°	0.2°
H22	C2	C3	H23	3.6°	0.1°
H25	C7	C8	H26	4.7°	0.0°
H25	C7	C9	H27	4.8°	0.1°

Release date:	2023-06-14
Definition date:	2023-05-12
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FZR