9QI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C11	doub	1.22Å	1.22Å
N2	C11	sing	1.35Å	1.39Å
N2	C10	sing	1.36Å	1.36Å
C11	C7	sing	1.41Å	1.45Å
F4	C14	sing	1.40Å	1.35Å
C10	C9	doub	1.35Å	1.34Å
N	C5	doub	1.31Å	1.30Å
N	C4	sing	1.34Å	1.39Å
C5	N1	sing	1.35Å	1.37Å
F2	C13	sing	1.40Å	1.36Å
C7	C6	sing	1.51Å	1.51Å
C7	C8	doub	1.36Å	1.34Å
C14	C13	sing	1.53Å	1.58Å
C14	F3	sing	1.40Å	1.36Å
C6	N1	sing	1.47Å	1.46Å
C9	C8	sing	1.40Å	1.41Å
C9	F	sing	1.35Å	1.35Å
C13	C4	sing	1.51Å	1.54Å
C13	F1	sing	1.40Å	1.36Å
N1	C12	sing	1.35Å	1.39Å
C4	C3	doub	1.36Å	1.37Å
C3	C12	sing	1.41Å	1.43Å
C3	O	sing	1.36Å	1.38Å
C12	O2	doub	1.22Å	1.22Å
O	C2	sing	1.36Å	1.41Å
C2	C15	doub	1.39Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
F5	C20	sing	1.40Å	1.37Å
C	C1	sing	1.51Å	1.51Å
C1	C18	doub	1.40Å	1.40Å	Aromatic
F6	C20	sing	1.40Å	1.34Å
C16	C20	sing	1.51Å	1.50Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.40Å	1.39Å	Aromatic
C18	C19	sing	1.43Å	1.44Å
C19	N3	trip	1.14Å	1.14Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C11	N2	119.6°	120.0°
O1	C11	C7	124.9°	119.9°
C11	N2	C10	124.0°	120.8°
N2	C11	C7	115.5°	120.1°
C11	N2	H9	118.0°	119.6°
N2	C10	C9	119.1°	120.7°
N2	C10	H8	120.5°	119.7°
C10	N2	H9	118.0°	119.6°
C11	C7	C6	118.7°	120.3°
C11	C7	C8	119.3°	119.3°
F4	C14	C13	108.6°	109.4°
F4	C14	F3	106.9°	109.5°
F4	C14	H10	112.0°	109.5°
C10	C9	C8	120.4°	119.9°
C10	C9	F	121.9°	120.0°
C9	C10	H8	120.4°	119.7°
C5	N	C4	114.7°	121.5°
N	C5	N1	126.0°	121.6°
N	C5	H4	117.0°	119.2°
N	C4	C13	115.7°	120.0°
N	C4	C3	123.1°	119.9°
C5	N1	C6	120.1°	120.0°
C5	N1	C12	121.8°	119.9°
N1	C5	H4	117.0°	119.2°
F2	C13	C14	107.7°	109.5°
F2	C13	C4	110.3°	109.4°
F2	C13	F1	105.5°	109.5°
C6	C7	C8	122.0°	120.3°
C7	C6	N1	113.2°	109.5°
C7	C6	H5	108.5°	109.4°
C7	C6	H6	108.5°	109.4°
C7	C8	C9	121.5°	119.3°
C7	C8	H7	119.3°	120.3°
C13	C14	F3	108.5°	109.5°
C14	C13	C4	114.7°	109.5°
C14	C13	F1	107.2°	109.5°
C13	C14	H10	108.8°	109.5°
F3	C14	H10	111.9°	109.5°
C6	N1	C12	117.5°	120.1°
N1	C6	H5	108.5°	109.5°
N1	C6	H6	108.5°	109.5°
C8	C9	F	117.7°	120.0°
C9	C8	H7	119.3°	120.4°
C4	C13	F1	111.0°	109.5°
C13	C4	C3	121.2°	120.1°
N1	C12	C3	113.0°	118.5°
N1	C12	O2	120.9°	120.7°
C4	C3	C12	121.3°	118.5°
C4	C3	O	120.2°	120.8°
C12	C3	O	118.6°	120.8°
C3	C12	O2	126.1°	120.8°
C3	O	C2	120.5°	118.1°
O	C2	C15	118.9°	120.0°
O	C2	C1	118.7°	120.0°
C15	C2	C1	122.2°	120.0°
C2	C15	C16	119.5°	120.3°
C2	C15	H11	120.2°	119.9°
C2	C1	C	121.8°	120.1°
C2	C1	C18	117.9°	119.8°
C15	C16	C20	119.6°	119.9°
C15	C16	C17	119.0°	120.2°
C16	C15	H11	120.2°	119.9°
F5	C20	F6	102.2°	109.5°
F5	C20	C16	110.8°	109.5°
F5	C20	H12	111.7°	109.4°
C	C1	C18	120.3°	120.1°
C1	C	H1	109.5°	109.4°
C1	C	H2	109.5°	109.4°
C1	C	H3	109.4°	109.5°
C1	C18	C17	119.8°	119.8°
C1	C18	C19	120.3°	120.1°
F6	C20	C16	110.1°	109.5°
F6	C20	H12	112.2°	109.4°
C20	C16	C17	121.1°	119.9°
C16	C20	H12	109.7°	109.5°
C16	C17	C18	121.3°	120.0°
C16	C17	H13	119.4°	120.0°
C17	C18	C19	119.9°	120.1°
C18	C17	H13	119.4°	120.1°
C18	C19	N3	178.0°	179.9°
H1	C	H2	109.5°	109.4°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.5°	109.6°
H5	C6	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C11	N2	C7	179.6°	179.7°
O1	C11	N2	C10	176.9°	179.7°
O1	C11	C7	C6	2.0°	0.0°
O1	C11	C7	C8	178.4°	179.8°
O1	C11	N2	H9	3.1°	0.2°
C11	N2	C10	H9	180.0°	179.5°
C11	N2	C10	C9	5.4°	0.3°
N2	C11	C7	C6	178.3°	179.8°
N2	C11	C7	C8	1.2°	0.5°
C11	N2	C10	H8	174.6°	179.8°
C10	N2	C11	C7	3.5°	0.5°
N2	C10	C9	H8	180.0°	179.9°
N2	C10	C9	C8	2.6°	0.0°
N2	C10	C9	F	177.6°	180.0°
C11	C7	C6	C8	179.5°	179.7°
C11	C7	C6	N1	78.4°	85.3°
C11	C7	C8	C9	3.8°	0.2°
C11	C7	C6	H5	42.2°	34.7°
C11	C7	C6	H6	161.0°	154.7°
C11	C7	C8	H7	176.1°	179.7°
C7	C11	N2	H9	176.5°	179.9°
F4	C14	C13	F2	54.5°	64.9°
F4	C14	C13	F3	115.9°	120.0°
F4	C14	C13	H10	122.1°	120.0°
F4	C14	F3	H10	123.0°	120.0°
F4	C14	C13	C4	68.8°	175.2°
F4	C14	C13	F1	167.5°	55.2°
C10	C9	C8	C7	2.0°	0.0°
C10	C9	C8	F	179.8°	180.0°
C10	C9	C8	H7	178.0°	180.0°
C9	C10	N2	H9	174.6°	179.8°
N	C5	N1	H4	180.0°	180.0°
N	C5	N1	C6	175.1°	180.0°
C5	N	C4	C13	176.4°	180.0°
N	C5	N1	C12	4.1°	0.6°
C5	N	C4	C3	1.3°	0.0°
C4	N	C5	N1	0.5°	0.3°
N	C4	C13	F2	25.1°	65.3°
N	C4	C13	C14	96.7°	54.7°
N	C4	C13	C3	177.7°	180.0°
N	C4	C13	F1	141.7°	174.7°
N	C4	C3	C12	0.4°	0.0°
N	C4	C3	O	180.0°	179.7°
C4	N	C5	H4	179.5°	179.7°
C5	N1	C6	C7	93.1°	90.0°
C5	N1	C6	C12	171.3°	179.5°
C5	N1	C12	C3	5.3°	0.5°
C5	N1	C12	O2	176.6°	179.4°
C5	N1	C6	H5	27.4°	30.0°
C5	N1	C6	H6	146.3°	150.0°
F2	C13	C14	C4	123.2°	120.0°
F2	C13	C14	F1	113.1°	120.0°
F2	C13	C14	F3	170.4°	175.2°
F2	C13	C4	F1	116.5°	120.0°
F2	C13	C4	C3	152.6°	114.6°
F2	C13	C14	H10	67.6°	55.1°
C7	C6	N1	H5	120.6°	120.0°
C7	C6	N1	H6	120.5°	120.0°
C6	C7	C8	C9	175.7°	180.0°
C7	C6	N1	C12	78.2°	90.5°
C7	C6	H5	H6	118.3°	119.9°
C6	C7	C8	H7	4.4°	0.0°
C8	C7	C6	N1	101.1°	95.0°
C7	C8	C9	H7	180.0°	180.0°
C7	C8	C9	F	177.8°	180.0°
C8	C7	C6	H5	138.3°	145.0°
C8	C7	C6	H6	19.5°	25.0°
C13	C14	F3	H10	120.0°	120.0°
C14	C13	C4	F1	121.7°	120.0°
C14	C13	C4	C3	85.6°	125.4°
F3	C14	C13	C4	47.1°	55.2°
F3	C14	C13	F1	76.5°	64.8°
C6	N1	C12	C3	176.4°	180.0°
C6	N1	C12	O2	5.5°	0.0°
C6	N1	C5	H4	4.9°	0.0°
N1	C6	H5	H6	118.3°	120.1°
C8	C9	C10	H8	177.4°	179.9°
F	C9	C8	H7	2.2°	0.0°
F	C9	C10	H8	2.4°	0.1°
C13	C4	C3	C12	178.0°	180.0°
C13	C4	C3	O	2.5°	0.3°
C4	C13	C14	H10	169.1°	64.8°
F1	C13	C4	C3	36.1°	5.4°
F1	C13	C14	H10	45.4°	175.2°
N1	C12	C3	C4	3.6°	0.3°
N1	C12	C3	O2	178.0°	180.0°
N1	C12	C3	O	176.8°	179.9°
C12	N1	C5	H4	175.9°	179.4°
C12	N1	C6	H5	161.2°	149.5°
C12	N1	C6	H6	42.4°	29.4°
C4	C3	C12	O	179.6°	179.7°
C4	C3	C12	O2	178.5°	179.7°
C4	C3	O	C2	119.3°	113.2°
C12	C3	O	C2	61.1°	66.5°
O	C3	C12	O2	1.1°	0.0°
C3	O	C2	C15	60.3°	5.6°
C3	O	C2	C1	124.6°	174.3°
O	C2	C15	C1	174.9°	179.9°
O	C2	C15	C16	179.9°	180.0°
O	C2	C1	C	3.1°	0.1°
O	C2	C1	C18	177.2°	179.7°
O	C2	C15	H11	0.1°	0.0°
C2	C15	C16	H11	180.0°	179.9°
C15	C2	C1	C	178.1°	180.0°
C15	C2	C1	C18	2.2°	0.2°
C2	C15	C16	C20	179.5°	180.0°
C2	C15	C16	C17	5.5°	0.3°
C1	C2	C15	C16	4.9°	0.1°
C2	C1	C	C18	179.7°	179.8°
C2	C1	C18	C17	0.2°	0.2°
C2	C1	C18	C19	177.4°	179.7°
C2	C1	C	H1	90.1°	89.7°
C2	C1	C	H2	149.8°	30.2°
C2	C1	C	H3	29.8°	150.3°
C1	C2	C15	H11	175.0°	180.0°
C15	C16	C20	F5	60.0°	54.7°
C15	C16	C20	F6	52.3°	65.3°
C15	C16	C20	C17	173.9°	179.7°
C15	C16	C17	C18	3.6°	0.3°
C15	C16	C20	H12	176.2°	174.7°
C15	C16	C17	H13	176.4°	179.6°
F5	C20	F6	C16	117.7°	120.0°
F5	C20	F6	H12	119.8°	119.9°
F5	C20	C16	H12	123.8°	120.0°
F5	C20	C16	C17	126.1°	125.0°
C	C1	C18	C17	179.9°	180.0°
C	C1	C18	C19	2.3°	0.1°
C1	C	H1	H2	120.0°	119.9°
C1	C	H1	H3	120.0°	120.0°
C1	C	H2	H3	120.0°	120.0°
C1	C18	C17	C16	0.9°	0.0°
C1	C18	C17	C19	177.6°	180.0°
C1	C18	C19	N3	115.6°	177.6°
C18	C1	C	H1	90.2°	90.1°
C18	C1	C	H2	29.9°	150.0°
C18	C1	C	H3	149.9°	29.9°
C1	C18	C17	H13	179.0°	179.9°
F6	C20	C16	H12	124.0°	120.0°
F6	C20	C16	C17	121.6°	115.0°
C20	C16	C17	C18	177.5°	180.0°
C20	C16	C15	H11	0.4°	0.1°
C20	C16	C17	H13	2.5°	0.0°
C16	C17	C18	H13	180.0°	179.9°
C16	C17	C18	C19	176.7°	180.0°
C17	C16	C15	H11	174.5°	179.8°
C17	C16	C20	H12	2.3°	5.0°
C17	C18	C19	N3	66.8°	2.4°
C19	C18	C17	H13	3.3°	0.1°
H1	C	H2	H3	120.0°	120.1°
H8	C10	N2	H9	5.4°	0.3°

Release date:	2022-11-23
Definition date:	2021-10-25
Last modified:	2022-11-18
Release status:	REL
Processing site:	RCSB
Derived from:	7SLR