A1IEY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.21Å
C	C1	sing	1.47Å	1.49Å
F	C13	sing	1.35Å	1.36Å
C1	C13	doub	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C12	C4	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C4	O1	sing	1.36Å	1.37Å
O1	C5	sing	1.43Å	1.44Å
C5	C6	sing	1.51Å	1.50Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C11	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C2	H	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C	O2	sing	1.35Å	22.84Å
O2	C15	sing	1.36Å	0.00Å
C15	C16	sing	1.39Å	0.00Å	Aromatic
C16	N1	doub	1.32Å	0.00Å	Aromatic
N1	C18	sing	1.32Å	0.00Å	Aromatic
C18	C19	doub	1.38Å	0.00Å	Aromatic
C19	C20	sing	1.39Å	0.00Å	Aromatic
C20	C15	doub	1.39Å	0.00Å	Aromatic
C19	CL1	sing	1.74Å	0.00Å
C16	H10	sing	1.08Å	0.00Å
C18	H11	sing	1.08Å	0.00Å
C20	H12	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	122.4°	120.0°
O	C	O2	86.0°	120.0°
C	C1	C13	124.3°	120.1°
C	C1	C2	118.7°	120.1°
C1	C	O2	122.7°	120.0°
F	C13	C1	118.8°	120.1°
F	C13	C12	117.8°	120.1°
C13	C1	C2	116.9°	119.8°
C1	C13	C12	123.4°	119.8°
C1	C2	C3	121.2°	120.0°
C1	C2	H	119.4°	120.1°
C13	C12	C4	118.2°	120.1°
C13	C12	H9	120.9°	119.9°
C2	C3	C4	119.8°	120.1°
C3	C2	H	119.4°	120.0°
C2	C3	H1	120.1°	120.0°
C12	C4	C3	120.4°	120.3°
C12	C4	O1	125.0°	119.9°
C4	C12	H9	120.9°	120.0°
C3	C4	O1	114.6°	119.9°
C4	C3	H1	120.1°	119.9°
C4	O1	C5	118.2°	117.0°
O1	C5	C6	109.3°	109.5°
O1	C5	H2	109.5°	109.5°
O1	C5	H3	109.5°	109.5°
C5	C6	C7	120.6°	120.0°
C5	C6	C11	120.9°	120.0°
C6	C5	H2	109.5°	109.5°
C6	C5	H3	109.5°	109.5°
C7	C6	C11	118.5°	120.0°
C6	C7	C8	120.6°	120.1°
C6	C7	H4	119.7°	120.0°
C6	C11	C10	120.6°	120.0°
C6	C11	H8	119.7°	120.0°
C7	C8	C9	120.3°	119.9°
C8	C7	H4	119.7°	120.0°
C7	C8	H5	119.9°	120.1°
C11	C10	C9	120.3°	120.0°
C11	C10	H7	119.9°	120.0°
C10	C11	H8	119.7°	120.0°
C8	C9	C10	119.6°	120.0°
C9	C8	H5	119.8°	120.0°
C8	C9	H6	120.2°	119.9°
C9	C10	H7	119.8°	120.0°
C10	C9	H6	120.2°	120.0°
H2	C5	H3	109.5°	109.5°
C	O2	C15	90.0°	117.0°
O2	C15	C16	90.0°	120.5°
O2	C15	C20	90.0°	120.5°
C15	C16	N1	90.0°	120.7°
C16	C15	C20	90.0°	119.0°
C15	C16	H10	90.0°	119.6°
C16	N1	C18	90.0°	121.8°
N1	C16	H10	90.0°	119.7°
N1	C18	C19	90.0°	120.8°
N1	C18	H11	90.0°	119.6°
C18	C19	C20	90.0°	119.2°
C18	C19	CL1	90.0°	120.4°
C19	C18	H11	90.0°	119.6°
C19	C20	C15	90.0°	118.4°
C20	C19	CL1	90.0°	120.4°
C19	C20	H12	90.0°	120.8°
C15	C20	H12	90.0°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	O2	107.9°	180.0°
O	C	C1	C13	169.3°	0.0°
O	C	C1	C2	13.5°	179.7°
O	C	O2	C15	90.0°	5.0°
C	C1	C13	F	2.4°	0.0°
C	C1	C13	C2	177.2°	179.8°
C	C1	C13	C12	176.7°	180.0°
C	C1	C2	C3	176.4°	180.0°
C	C1	C2	H	3.6°	0.0°
C1	C	O2	C15	90.0°	175.1°
F	C13	C1	C12	179.2°	180.0°
F	C13	C1	C2	179.7°	179.7°
F	C13	C12	C4	178.7°	180.0°
F	C13	C12	H9	1.3°	0.0°
C13	C1	C2	C3	1.0°	0.3°
C1	C13	C12	C4	0.5°	0.0°
C1	C13	C12	H9	179.5°	180.0°
C13	C1	C2	H	179.1°	179.7°
C13	C1	C	O2	82.7°	180.0°
C2	C1	C13	C12	0.5°	0.3°
C1	C2	C3	H	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H1	179.6°	180.0°
C2	C1	C	O2	94.5°	0.2°
C13	C12	C4	H9	180.0°	180.0°
C13	C12	C4	C3	1.0°	0.3°
C13	C12	C4	O1	177.5°	180.0°
C2	C3	C4	C12	0.6°	0.3°
C2	C3	C4	H1	180.0°	180.0°
C2	C3	C4	O1	178.1°	180.0°
C12	C4	C3	O1	178.7°	179.7°
C12	C4	O1	C5	8.9°	180.0°
C12	C4	C3	H1	179.4°	179.7°
C3	C4	O1	C5	172.5°	0.3°
C3	C4	C12	H9	179.0°	179.7°
C4	C3	C2	H	179.6°	180.0°
C4	O1	C5	C6	81.5°	180.0°
C4	O1	C5	H2	158.5°	60.0°
C4	O1	C5	H3	38.5°	60.0°
O1	C4	C12	H9	2.5°	0.0°
O1	C4	C3	H1	1.9°	0.0°
O1	C5	C6	H2	120.0°	120.0°
O1	C5	C6	H3	120.0°	120.0°
O1	C5	C6	C7	167.6°	90.0°
O1	C5	C6	C11	12.4°	90.3°
O1	C5	H2	H3	120.1°	120.0°
C5	C6	C7	C11	180.0°	179.7°
C5	C6	C7	C8	179.7°	180.0°
C5	C6	C11	C10	179.7°	180.0°
C6	C5	H2	H3	120.1°	120.0°
C5	C6	C7	H4	0.3°	0.0°
C5	C6	C11	H8	0.3°	0.0°
C6	C7	C8	H4	180.0°	180.0°
C7	C6	C11	C10	0.3°	0.2°
C6	C7	C8	C9	0.2°	0.0°
C7	C6	C5	H2	72.4°	150.0°
C7	C6	C5	H3	47.7°	30.0°
C6	C7	C8	H5	179.8°	179.9°
C7	C6	C11	H8	179.7°	179.7°
C11	C6	C7	C8	0.3°	0.3°
C6	C11	C10	H8	180.0°	179.9°
C6	C11	C10	C9	0.1°	0.0°
C11	C6	C5	H2	107.6°	29.7°
C11	C6	C5	H3	132.3°	149.7°
C11	C6	C7	H4	179.7°	179.7°
C6	C11	C10	H7	179.9°	179.7°
C7	C8	C9	H5	180.0°	179.9°
C7	C8	C9	C10	0.0°	0.3°
C7	C8	C9	H6	180.0°	179.9°
C11	C10	C9	C8	0.0°	0.3°
C11	C10	C9	H7	180.0°	179.7°
C11	C10	C9	H6	179.9°	179.9°
C8	C9	C10	H6	180.0°	179.8°
C9	C8	C7	H4	179.9°	180.0°
C8	C9	C10	H7	180.0°	180.0°
C10	C9	C8	H5	180.0°	179.8°
C9	C10	C11	H8	179.9°	180.0°
H4	C7	C8	H5	0.1°	0.1°
H5	C8	C9	H6	0.1°	0.0°
H7	C10	C11	H8	0.2°	0.4°
H7	C10	C9	H6	0.1°	0.3°
H	C2	C3	H1	0.4°	0.0°
C	O2	C15	C16	90.0°	103.0°
C	O2	C15	C20	90.0°	76.7°
O2	C15	C16	C20	90.0°	179.7°
O2	C15	C16	N1	90.0°	180.0°
O2	C15	C20	C19	90.0°	179.7°
O2	C15	C16	H10	90.0°	0.0°
O2	C15	C20	H12	90.0°	0.3°
C15	C16	N1	H10	90.0°	180.0°
C15	C16	N1	C18	90.0°	0.0°
C16	C15	C20	C19	90.0°	0.6°
C16	C15	C20	H12	90.0°	180.0°
C16	N1	C18	C19	90.0°	0.1°
N1	C16	C15	C20	90.0°	0.3°
C16	N1	C18	H11	90.0°	179.9°
N1	C18	C19	H11	90.0°	179.9°
N1	C18	C19	C20	90.0°	0.3°
N1	C18	C19	CL1	90.0°	180.0°
C18	N1	C16	H10	90.0°	179.9°
C18	C19	C20	CL1	90.0°	179.7°
C18	C19	C20	C15	90.0°	0.6°
C18	C19	C20	H12	90.0°	180.0°
C19	C20	C15	H12	90.0°	179.4°
C20	C19	C18	H11	90.0°	179.8°
C15	C20	C19	CL1	90.0°	179.7°
C20	C15	C16	H10	90.0°	179.7°
CL1	C19	C18	H11	90.0°	0.1°
CL1	C19	C20	H12	90.0°	0.3°

Release date:	2024-08-28
Definition date:	2024-06-17
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	9FQA