W6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C12	sing	1.74Å	1.74Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.48Å	1.49Å
C13	C8	doub	1.40Å	1.41Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C19	C14	doub	1.39Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.39Å	1.41Å
C18	C17	doub	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
N1	C6	sing	1.39Å	1.41Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.40Å	1.42Å	Aromatic
O2	C7	doub	1.21Å	1.24Å
C4	C3	doub	1.39Å	1.37Å	Aromatic
C1	C7	sing	1.47Å	1.49Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C7	O1	sing	1.35Å	1.24Å
C3	C2	sing	1.38Å	1.36Å	Aromatic
C3	F1	sing	1.35Å	1.36Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C12	C11	118.4°	120.0°
CL1	C12	C13	120.4°	120.1°
C12	C11	C10	119.1°	120.3°
C11	C12	C13	121.2°	119.9°
C12	C11	H7	120.4°	119.9°
C11	C10	C9	120.7°	120.4°
C11	C10	H4	119.6°	119.9°
C10	C11	H7	120.5°	119.9°
C12	C13	C14	120.0°	120.2°
C12	C13	C8	119.0°	119.7°
C10	C9	C8	120.5°	120.1°
C9	C10	H4	119.6°	119.8°
C10	C9	H12	119.8°	120.0°
C14	C13	C8	121.0°	120.2°
C13	C14	C19	121.2°	120.2°
C13	C14	C15	121.0°	120.1°
C13	C8	C9	119.4°	119.7°
C13	C8	N1	119.2°	120.1°
C9	C8	N1	121.4°	120.2°
C8	C9	H12	119.7°	119.9°
C14	C19	C18	121.0°	119.9°
C19	C14	C15	117.7°	119.7°
C14	C19	H10	119.5°	120.1°
C19	C18	C17	120.2°	120.1°
C19	C18	H9	119.9°	119.9°
C18	C19	H10	119.5°	120.0°
C14	C15	C16	121.1°	119.8°
C14	C15	H5	119.5°	120.0°
C8	N1	C6	132.0°	120.0°
C8	N1	H1	114.0°	120.0°
C18	C17	C16	119.9°	120.3°
C18	C17	H6	120.1°	119.9°
C17	C18	H9	119.9°	119.9°
C15	C16	C17	120.1°	120.1°
C16	C15	H5	119.5°	120.1°
C15	C16	H8	120.0°	119.9°
C16	C17	H6	120.1°	119.8°
C17	C16	H8	119.9°	120.0°
N1	C6	C5	121.5°	120.2°
N1	C6	C1	119.7°	120.1°
C6	N1	H1	114.0°	120.0°
C6	C5	C4	120.7°	120.1°
C5	C6	C1	118.7°	119.7°
C6	C5	H3	119.6°	119.9°
C5	C4	C3	118.7°	120.4°
C5	C4	H2	120.7°	119.8°
C4	C5	H3	119.7°	120.0°
C6	C1	C7	121.9°	120.2°
C6	C1	C2	119.4°	119.6°
O2	C7	C1	117.5°	120.0°
O2	C7	O1	124.5°	120.0°
C4	C3	C2	123.2°	120.3°
C4	C3	F1	118.6°	119.9°
C3	C4	H2	120.7°	119.8°
C7	C1	C2	118.7°	120.2°
C1	C7	O1	117.9°	120.0°
C1	C2	C3	119.3°	119.9°
C1	C2	H11	120.3°	120.0°
C7	O1	H13	109.5°	117.0°
C2	C3	F1	118.2°	119.8°
C3	C2	H11	120.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C12	C11	C13	178.9°	179.9°
CL1	C12	C11	C10	179.8°	179.8°
CL1	C12	C13	C14	1.3°	0.0°
CL1	C12	C13	C8	179.9°	180.0°
CL1	C12	C11	H7	0.2°	0.1°
C12	C11	C10	H7	180.0°	179.7°
C12	C11	C10	C9	0.4°	0.3°
C11	C12	C13	C14	179.8°	180.0°
C11	C12	C13	C8	1.1°	0.1°
C12	C11	C10	H4	179.6°	179.7°
C10	C11	C12	C13	0.9°	0.3°
C11	C10	C9	H4	180.0°	180.0°
C11	C10	C9	C8	0.0°	0.0°
C11	C10	C9	H12	180.0°	179.9°
C12	C13	C14	C8	178.7°	180.0°
C12	C13	C8	C9	0.7°	0.2°
C12	C13	C14	C19	70.7°	115.0°
C12	C13	C14	C15	111.5°	65.0°
C12	C13	C8	N1	179.0°	179.9°
C13	C12	C11	H7	179.1°	180.0°
C10	C9	C8	C13	0.2°	0.2°
C10	C9	C8	H12	180.0°	179.9°
C10	C9	C8	N1	179.6°	180.0°
C9	C10	C11	H7	179.6°	180.0°
C14	C13	C8	C9	179.5°	179.8°
C13	C14	C19	C15	177.8°	180.0°
C13	C14	C19	C18	179.4°	180.0°
C14	C13	C8	N1	0.3°	0.1°
C13	C14	C15	C16	179.5°	179.9°
C13	C14	C15	H5	0.5°	0.3°
C13	C14	C19	H10	0.6°	0.0°
C13	C8	C9	N1	179.8°	179.7°
C8	C13	C14	C19	108.0°	65.0°
C8	C13	C14	C15	69.8°	115.0°
C13	C8	N1	C6	166.5°	174.6°
C13	C8	N1	H1	13.5°	5.8°
C13	C8	C9	H12	179.8°	179.7°
C9	C8	N1	C6	13.7°	5.2°
C9	C8	N1	H1	166.3°	174.5°
C8	C9	C10	H4	180.0°	180.0°
C14	C19	C18	H10	180.0°	180.0°
C14	C19	C18	C17	0.7°	0.2°
C19	C14	C15	C16	1.6°	0.0°
C19	C14	C15	H5	178.4°	179.8°
C14	C19	C18	H9	179.3°	179.8°
C18	C19	C14	C15	1.5°	0.0°
C19	C18	C17	H9	180.0°	179.6°
C19	C18	C17	C16	0.0°	0.5°
C19	C18	C17	H6	180.0°	180.0°
C14	C15	C16	H5	180.0°	179.8°
C14	C15	C16	C17	0.9°	0.2°
C14	C15	C16	H8	179.1°	179.7°
C15	C14	C19	H10	178.5°	180.0°
C8	N1	C6	H1	180.0°	179.7°
C8	N1	C6	C5	30.1°	101.2°
C8	N1	C6	C1	149.6°	78.7°
N1	C8	C9	H12	0.4°	0.0°
C18	C17	C16	C15	0.1°	0.4°
C18	C17	C16	H6	180.0°	179.6°
C18	C17	C16	H8	179.9°	179.5°
C17	C18	C19	H10	179.3°	179.8°
C15	C16	C17	H8	180.0°	179.9°
C15	C16	C17	H6	180.0°	180.0°
C17	C16	C15	H5	179.1°	180.0°
C16	C17	C18	H9	180.0°	180.0°
N1	C6	C5	C1	179.7°	179.9°
N1	C6	C5	C4	180.0°	179.9°
N1	C6	C1	C7	0.2°	0.1°
N1	C6	C1	C2	179.6°	179.9°
N1	C6	C5	H3	0.0°	0.0°
C6	C5	C4	H3	180.0°	179.9°
C6	C5	C4	C3	0.3°	0.1°
C5	C6	C1	C7	179.9°	180.0°
C5	C6	C1	C2	0.1°	0.0°
C5	C6	N1	H1	149.9°	78.4°
C6	C5	C4	H2	179.7°	179.7°
C4	C5	C6	C1	0.3°	0.0°
C5	C4	C3	H2	180.0°	179.6°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	F1	180.0°	179.7°
C6	C1	C7	O2	17.5°	3.7°
C6	C1	C7	C2	179.8°	180.0°
C6	C1	C7	O1	164.8°	176.3°
C6	C1	C2	C3	0.5°	0.0°
C1	C6	N1	H1	30.4°	101.6°
C1	C6	C5	H3	179.7°	180.0°
C6	C1	C2	H11	179.4°	180.0°
O2	C7	C1	O1	177.7°	180.0°
O2	C7	C1	C2	162.8°	176.3°
O2	C7	O1	H13	0.0°	0.0°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	F1	179.9°	179.7°
C3	C4	C5	H3	179.7°	180.0°
C4	C3	C2	H11	179.5°	180.0°
C7	C1	C2	C3	179.7°	180.0°
C7	C1	C2	H11	0.3°	0.0°
C1	C7	O1	H13	177.5°	180.0°
C2	C1	C7	O1	14.9°	3.7°
C1	C2	C3	H11	180.0°	180.0°
C1	C2	C3	F1	179.6°	179.7°
C2	C3	C4	H2	179.9°	179.6°
F1	C3	C4	H2	0.0°	0.0°
F1	C3	C2	H11	0.4°	0.3°
H2	C4	C5	H3	0.3°	0.4°
H4	C10	C11	H7	0.4°	0.0°
H4	C10	C9	H12	0.0°	0.0°
H5	C15	C16	H8	0.9°	0.1°
H6	C17	C16	H8	0.1°	0.1°
H6	C17	C18	H9	0.1°	0.4°
H9	C18	C19	H10	0.7°	0.2°

Release date:	2023-12-27
Definition date:	2023-09-20
Last modified:	2023-12-22
Release status:	REL
Processing site:	PDBJ
Derived from:	8WE3