WHR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.44Å	Aromatic
C1	C4	sing	1.36Å	1.38Å	Aromatic
C1	CL5	sing	1.74Å	1.73Å
C2	C3	sing	1.36Å	1.38Å	Aromatic
C3	C7	doub	1.40Å	1.42Å	Aromatic
C4	C6	doub	1.40Å	1.44Å	Aromatic
C6	C7	sing	1.42Å	1.40Å	Aromatic
C6	C11	sing	1.40Å	1.45Å	Aromatic
C7	N8	sing	1.34Å	1.36Å	Aromatic
N8	C9	doub	1.31Å	1.31Å	Aromatic
C9	C10	sing	1.41Å	1.44Å	Aromatic
C9	C16	sing	1.51Å	1.49Å
C10	C11	doub	1.39Å	1.40Å	Aromatic
C10	C13	sing	1.48Å	1.46Å
C11	C12	sing	1.51Å	1.48Å
C12	C17	sing	1.51Å	1.50Å
C13	O14	doub	1.22Å	1.32Å
C13	O15	sing	1.35Å	1.25Å
C17	C18	doub	1.38Å	1.42Å	Aromatic
C17	C22	sing	1.38Å	1.37Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C18	CL23	sing	1.74Å	1.75Å
C19	C20	doub	1.38Å	1.37Å	Aromatic
C20	C21	sing	1.38Å	1.39Å	Aromatic
C21	C22	doub	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
O15	H6	sing	0.97Å	0.95Å
C16	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C4	120.0°	120.8°
C2	C1	CL5	119.9°	119.6°
C1	C2	C3	117.7°	121.1°
C1	C2	H1	121.2°	119.5°
C4	C1	CL5	120.0°	119.6°
C1	C4	C6	121.8°	119.7°
C1	C4	H3	119.1°	120.2°
C2	C3	C7	123.0°	119.8°
C3	C2	H1	121.1°	119.5°
C2	C3	H2	118.5°	120.1°
C3	C7	C6	119.7°	119.0°
C3	C7	N8	118.7°	120.8°
C7	C3	H2	118.5°	120.1°
C4	C6	C7	117.7°	119.6°
C4	C6	C11	122.6°	121.3°
C6	C4	H3	119.1°	120.2°
C7	C6	C11	119.6°	119.1°
C6	C7	N8	121.5°	120.1°
C6	C11	C10	116.2°	118.0°
C6	C11	C12	119.1°	121.0°
C7	N8	C9	121.4°	121.7°
N8	C9	C10	121.0°	121.5°
N8	C9	C16	120.1°	119.2°
C10	C9	C16	118.9°	119.3°
C9	C10	C11	120.3°	119.5°
C9	C10	C13	119.3°	120.3°
C9	C16	H7	109.5°	109.5°
C9	C16	H8	109.5°	109.4°
C9	C16	H9	109.5°	109.5°
C11	C10	C13	120.4°	120.3°
C10	C11	C12	124.6°	121.0°
C10	C13	O14	115.3°	120.0°
C10	C13	O15	123.4°	120.0°
C11	C12	C17	113.5°	109.5°
C11	C12	H4	108.4°	109.5°
C11	C12	H5	108.5°	109.5°
C12	C17	C18	121.8°	120.0°
C12	C17	C22	122.1°	120.0°
C17	C12	H4	108.5°	109.4°
C17	C12	H5	108.4°	109.5°
O14	C13	O15	121.1°	120.0°
C13	O15	H6	109.5°	117.0°
C18	C17	C22	115.9°	120.0°
C17	C18	C19	121.6°	120.0°
C17	C18	CL23	119.7°	120.0°
C17	C22	C21	124.0°	120.1°
C17	C22	H13	118.0°	120.0°
C19	C18	CL23	118.7°	120.0°
C18	C19	C20	119.4°	120.0°
C18	C19	H10	120.3°	120.1°
C19	C20	C21	121.0°	120.0°
C20	C19	H10	120.3°	119.9°
C19	C20	H11	119.5°	120.0°
C20	C21	C22	117.9°	120.0°
C21	C20	H11	119.5°	120.0°
C20	C21	H12	121.0°	120.0°
C22	C21	H12	121.1°	120.1°
C21	C22	H13	118.0°	119.9°
H4	C12	H5	109.5°	109.5°
H7	C16	H8	109.5°	109.5°
H7	C16	H9	109.5°	109.5°
H8	C16	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C4	CL5	177.5°	179.7°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C7	0.3°	0.0°
C2	C1	C4	C6	2.1°	0.0°
C1	C2	C3	H2	179.7°	179.9°
C2	C1	C4	H3	177.9°	180.0°
C4	C1	C2	C3	0.3°	0.0°
C1	C4	C6	H3	180.0°	180.0°
C1	C4	C6	C7	3.3°	0.0°
C1	C4	C6	C11	178.1°	180.0°
C4	C1	C2	H1	179.7°	180.0°
CL5	C1	C2	C3	177.8°	179.7°
CL5	C1	C4	C6	179.6°	179.7°
CL5	C1	C2	H1	2.2°	0.3°
CL5	C1	C4	H3	0.3°	0.3°
C2	C3	C7	H2	180.0°	179.9°
C2	C3	C7	C6	1.0°	0.1°
C2	C3	C7	N8	179.6°	180.0°
C3	C7	C6	C4	2.7°	0.0°
C3	C7	C6	N8	179.4°	180.0°
C3	C7	C6	C11	177.7°	180.0°
C3	C7	N8	C9	178.8°	180.0°
C7	C3	C2	H1	179.7°	180.0°
C4	C6	C7	C11	175.0°	180.0°
C4	C6	C7	N8	177.9°	180.0°
C4	C6	C11	C10	176.8°	180.0°
C4	C6	C11	C12	5.4°	0.0°
C6	C7	N8	C9	1.8°	0.1°
C7	C6	C11	C10	2.1°	0.0°
C7	C6	C11	C12	179.9°	180.0°
C6	C7	C3	H2	179.0°	179.9°
C7	C6	C4	H3	176.7°	180.0°
C11	C6	C7	N8	3.0°	0.0°
C6	C11	C10	C9	0.1°	0.0°
C6	C11	C10	C12	177.7°	180.0°
C6	C11	C10	C13	177.8°	180.0°
C6	C11	C12	C17	69.2°	98.1°
C11	C6	C4	H3	1.9°	0.0°
C6	C11	C12	H4	170.2°	21.8°
C6	C11	C12	H5	51.4°	141.8°
C7	N8	C9	C10	0.3°	0.0°
C7	N8	C9	C16	178.8°	180.0°
N8	C7	C3	H2	0.4°	0.1°
N8	C9	C10	C16	179.1°	180.0°
N8	C9	C10	C11	1.1°	0.0°
N8	C9	C10	C13	179.0°	180.0°
N8	C9	C16	H7	0.0°	90.0°
N8	C9	C16	H8	120.0°	150.0°
N8	C9	C16	H9	120.0°	30.0°
C9	C10	C11	C13	177.9°	180.0°
C9	C10	C11	C12	177.8°	180.0°
C9	C10	C13	O14	73.3°	80.4°
C9	C10	C13	O15	112.4°	99.5°
C10	C9	C16	H7	179.1°	90.0°
C10	C9	C16	H8	60.9°	30.0°
C10	C9	C16	H9	59.1°	150.0°
C16	C9	C10	C11	177.9°	180.0°
C16	C9	C10	C13	0.0°	0.0°
C9	C16	H7	H8	120.0°	119.9°
C9	C16	H7	H9	120.0°	120.0°
C9	C16	H8	H9	120.0°	120.0°
C10	C11	C12	C17	108.5°	81.9°
C11	C10	C13	O14	104.6°	99.6°
C11	C10	C13	O15	69.6°	80.4°
C10	C11	C12	H4	12.2°	158.2°
C10	C11	C12	H5	130.9°	38.2°
C13	C10	C11	C12	0.1°	0.0°
C10	C13	O14	O15	174.4°	180.0°
C10	C13	O15	H6	173.9°	175.0°
C11	C12	C17	H4	120.6°	119.9°
C11	C12	C17	H5	120.6°	120.0°
C11	C12	C17	C18	143.1°	95.9°
C11	C12	C17	C22	40.7°	84.3°
C11	C12	H4	H5	118.2°	120.1°
C12	C17	C18	C22	176.4°	179.7°
C12	C17	C18	C19	174.0°	180.0°
C12	C17	C18	CL23	8.3°	0.0°
C12	C17	C22	C21	175.5°	179.8°
C17	C12	H4	H5	118.1°	120.0°
C12	C17	C22	H13	4.5°	0.0°
O14	C13	O15	H6	0.0°	5.0°
C17	C18	C19	CL23	177.7°	180.0°
C17	C18	C19	C20	3.4°	0.0°
C18	C17	C22	C21	0.9°	0.5°
C18	C17	C12	H4	96.3°	24.0°
C18	C17	C12	H5	22.5°	144.0°
C17	C18	C19	H10	176.6°	180.0°
C18	C17	C22	H13	179.1°	179.7°
C22	C17	C18	C19	2.4°	0.3°
C22	C17	C18	CL23	175.3°	179.7°
C17	C22	C21	C20	0.5°	0.5°
C17	C22	C21	H13	180.0°	179.8°
C22	C17	C12	H4	79.9°	155.7°
C22	C17	C12	H5	161.3°	35.7°
C17	C22	C21	H12	179.5°	179.7°
C18	C19	C20	H10	180.0°	180.0°
C18	C19	C20	C21	2.9°	0.0°
C18	C19	C20	H11	177.1°	180.0°
CL23	C18	C19	C20	174.3°	180.0°
CL23	C18	C19	H10	5.7°	0.0°
C19	C20	C21	H11	180.0°	180.0°
C19	C20	C21	C22	1.5°	0.3°
C19	C20	C21	H12	178.5°	179.9°
C20	C21	C22	H12	180.0°	179.8°
C21	C20	C19	H10	177.1°	180.0°
C20	C21	C22	H13	179.5°	179.7°
C22	C21	C20	H11	178.6°	179.8°
H1	C2	C3	H2	0.3°	0.1°
H7	C16	H8	H9	120.0°	120.0°
H10	C19	C20	H11	2.9°	0.0°
H11	C20	C21	H12	1.4°	0.0°
H12	C21	C22	H13	0.5°	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:	7FZS