R9E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C17	sing	1.35Å	1.35Å
C16	C17	doub	1.36Å	1.35Å	Aromatic
C16	C15	sing	1.41Å	1.41Å	Aromatic
C17	C1	sing	1.40Å	1.39Å	Aromatic
C	O	sing	1.43Å	1.43Å
C14	C15	doub	1.40Å	1.42Å	Aromatic
C14	N1	sing	1.31Å	1.33Å	Aromatic
C15	C3	sing	1.42Å	1.42Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C1	C2	doub	1.37Å	1.36Å	Aromatic
N1	C13	doub	1.33Å	1.34Å	Aromatic
C3	C2	sing	1.40Å	1.41Å	Aromatic
C3	C4	doub	1.41Å	1.43Å	Aromatic
C13	C4	sing	1.38Å	1.40Å	Aromatic
C4	N	sing	1.40Å	1.41Å
N	C5	sing	1.35Å	1.36Å
C5	C6	sing	1.51Å	1.52Å
C5	O1	doub	1.21Å	1.23Å
C6	C7	sing	1.51Å	1.51Å
C7	C12	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C11	CL	sing	1.74Å	1.75Å
C11	C10	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
N	H12	sing	0.97Å	1.00Å
C12	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C17	C16	119.7°	119.5°
F	C17	C1	117.4°	119.5°
C17	C16	C15	119.4°	119.6°
C16	C17	C1	122.9°	120.9°
C17	C16	H9	120.3°	120.2°
C16	C15	C14	123.4°	121.9°
C16	C15	C3	118.9°	119.4°
C15	C16	H9	120.3°	120.2°
C17	C1	O	115.6°	119.6°
C17	C1	C2	119.1°	120.9°
C	O	C1	117.9°	117.0°
O	C	H6	109.5°	109.5°
O	C	H7	109.4°	109.5°
O	C	H8	109.4°	109.4°
C15	C14	N1	124.3°	120.2°
C14	C15	C3	117.6°	118.7°
C15	C14	H11	117.9°	120.0°
C14	N1	C13	117.6°	122.9°
N1	C14	H11	117.8°	119.9°
C15	C3	C2	118.7°	119.7°
C15	C3	C4	118.0°	118.2°
O	C1	C2	125.2°	119.5°
C1	C2	C3	121.0°	119.5°
C1	C2	H10	119.5°	120.3°
N1	C13	C4	124.8°	121.6°
N1	C13	H5	117.6°	119.2°
C2	C3	C4	123.3°	122.1°
C3	C2	H10	119.5°	120.2°
C3	C4	C13	117.7°	118.5°
C3	C4	N	117.9°	120.8°
C13	C4	N	124.3°	120.8°
C4	C13	H5	117.6°	119.2°
C4	N	C5	128.6°	120.0°
C4	N	H12	115.7°	120.0°
N	C5	C6	114.4°	120.0°
N	C5	O1	123.8°	120.0°
C5	N	H12	115.7°	120.0°
C6	C5	O1	121.8°	120.1°
C5	C6	C7	113.0°	109.4°
C5	C6	H1	108.6°	109.5°
C5	C6	H2	108.6°	109.5°
C6	C7	C12	120.2°	120.0°
C6	C7	C8	120.9°	120.0°
C7	C6	H1	108.6°	109.5°
C7	C6	H2	108.6°	109.4°
C12	C7	C8	118.8°	120.0°
C7	C12	C11	119.7°	120.0°
C7	C12	H13	120.2°	120.0°
C7	C8	C9	120.9°	120.0°
C7	C8	H3	119.6°	119.9°
C12	C11	CL	118.9°	120.0°
C12	C11	C10	121.7°	120.0°
C11	C12	H13	120.1°	120.0°
C8	C9	C10	120.2°	120.1°
C9	C8	H3	119.5°	120.1°
C8	C9	H14	119.9°	120.0°
CL	C11	C10	119.3°	120.0°
C11	C10	C9	118.6°	120.0°
C11	C10	H4	120.7°	120.0°
C9	C10	H4	120.7°	120.0°
C10	C9	H14	119.9°	120.0°
H1	C6	H2	109.5°	109.6°
H6	C	H7	109.4°	109.5°
H6	C	H8	109.5°	109.5°
H7	C	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C17	C16	C1	179.3°	179.9°
F	C17	C16	C15	179.6°	179.9°
F	C17	C1	O	3.2°	0.0°
F	C17	C1	C2	179.7°	179.9°
F	C17	C16	H9	0.4°	0.1°
C17	C16	C15	H9	180.0°	180.0°
C17	C16	C15	C14	179.3°	180.0°
C17	C16	C15	C3	0.5°	0.0°
C16	C17	C1	O	176.1°	180.0°
C16	C17	C1	C2	0.4°	0.0°
C15	C16	C17	C1	0.3°	0.0°
C16	C15	C14	C3	179.8°	180.0°
C16	C15	C14	N1	179.7°	180.0°
C16	C15	C3	C2	0.7°	0.0°
C16	C15	C3	C4	178.8°	180.0°
C16	C15	C14	H11	0.3°	0.0°
C17	C1	O	C	152.6°	180.0°
C17	C1	O	C2	176.2°	180.0°
C17	C1	C2	C3	0.6°	0.0°
C1	C17	C16	H9	179.7°	180.0°
C17	C1	C2	H10	179.4°	180.0°
C	O	C1	C2	31.2°	0.0°
O	C	H6	H7	120.0°	120.0°
O	C	H6	H8	120.0°	120.0°
O	C	H7	H8	120.0°	120.0°
C15	C14	N1	H11	180.0°	180.0°
C15	C14	N1	C13	0.8°	0.0°
C14	C15	C3	C2	179.1°	180.0°
C14	C15	C3	C4	1.3°	0.0°
C14	C15	C16	H9	0.7°	0.0°
N1	C14	C15	C3	0.1°	0.0°
C14	N1	C13	C4	0.0°	0.0°
C14	N1	C13	H5	179.9°	180.0°
C15	C3	C2	C1	0.8°	0.0°
C15	C3	C2	C4	179.5°	180.0°
C15	C3	C4	C13	2.0°	0.0°
C15	C3	C4	N	174.7°	180.0°
C3	C15	C16	H9	179.5°	180.0°
C15	C3	C2	H10	179.3°	180.0°
C3	C15	C14	H11	179.9°	180.0°
O	C1	C2	C3	175.5°	180.0°
C1	O	C	H6	180.0°	180.0°
C1	O	C	H7	60.0°	59.9°
C1	O	C	H8	60.0°	60.0°
O	C1	C2	H10	4.5°	0.1°
C1	C2	C3	H10	180.0°	180.0°
C1	C2	C3	C4	178.7°	180.0°
N1	C13	C4	C3	1.4°	0.0°
N1	C13	C4	H5	180.0°	180.0°
N1	C13	C4	N	175.1°	180.0°
C13	N1	C14	H11	179.2°	180.0°
C2	C3	C4	C13	178.5°	180.0°
C2	C3	C4	N	4.8°	0.0°
C3	C4	C13	N	176.5°	180.0°
C3	C4	N	C5	90.4°	155.2°
C3	C4	C13	H5	178.6°	180.0°
C4	C3	C2	H10	1.3°	0.0°
C3	C4	N	H12	89.5°	24.7°
C13	C4	N	C5	86.1°	24.8°
C13	C4	N	H12	93.9°	155.3°
C4	N	C5	H12	180.0°	179.9°
C4	N	C5	C6	178.8°	174.5°
C4	N	C5	O1	0.6°	5.5°
N	C4	C13	H5	4.8°	0.0°
N	C5	C6	O1	179.4°	180.0°
N	C5	C6	C7	158.4°	180.0°
N	C5	C6	H1	81.2°	60.1°
N	C5	C6	H2	37.8°	60.0°
C5	C6	C7	H1	120.5°	120.0°
C5	C6	C7	H2	120.5°	119.9°
C5	C6	C7	C12	85.8°	90.0°
C5	C6	C7	C8	89.2°	89.7°
C5	C6	H1	H2	118.4°	120.1°
C6	C5	N	H12	1.2°	5.6°
O1	C5	C6	C7	21.1°	0.0°
O1	C5	C6	H1	99.4°	120.0°
O1	C5	C6	H2	141.6°	119.9°
O1	C5	N	H12	179.4°	174.4°
C6	C7	C12	C8	175.1°	179.8°
C6	C7	C12	C11	172.3°	180.0°
C6	C7	C8	C9	173.0°	180.0°
C7	C6	H1	H2	118.4°	120.0°
C6	C7	C8	H3	7.0°	0.0°
C6	C7	C12	H13	7.7°	0.1°
C7	C12	C11	H13	180.0°	179.9°
C12	C7	C8	C9	2.0°	0.2°
C7	C12	C11	CL	177.6°	180.0°
C7	C12	C11	C10	1.4°	0.1°
C12	C7	C6	H1	153.7°	29.9°
C12	C7	C6	H2	34.8°	150.0°
C12	C7	C8	H3	178.0°	179.8°
C8	C7	C12	C11	2.8°	0.2°
C7	C8	C9	H3	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C8	C7	C6	H1	31.3°	150.3°
C8	C7	C6	H2	150.2°	30.2°
C8	C7	C12	H13	177.2°	179.7°
C7	C8	C9	H14	179.8°	180.0°
C12	C11	CL	C10	179.1°	179.9°
C12	C11	C10	C9	0.8°	0.3°
C12	C11	C10	H4	179.2°	180.0°
C8	C9	C10	C11	1.6°	0.3°
C8	C9	C10	H14	180.0°	180.0°
C8	C9	C10	H4	178.4°	180.0°
CL	C11	C10	C9	179.8°	179.8°
CL	C11	C10	H4	0.2°	0.1°
CL	C11	C12	H13	2.4°	0.1°
C11	C10	C9	H4	180.0°	179.7°
C10	C11	C12	H13	178.6°	180.0°
C11	C10	C9	H14	178.4°	179.7°
C10	C9	C8	H3	179.8°	180.0°
H3	C8	C9	H14	0.2°	0.0°
H4	C10	C9	H14	1.6°	0.0°
H6	C	H7	H8	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-22
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GLH