A1IBQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F14	C13	sing	1.35Å	1.36Å
C13	C12	doub	1.38Å	1.37Å	Aromatic
C13	C15	sing	1.38Å	1.38Å	Aromatic
C12	C10	sing	1.38Å	1.37Å	Aromatic
C15	C8	doub	1.38Å	1.39Å	Aromatic
C10	F11	sing	1.35Å	1.36Å
C10	C9	doub	1.39Å	1.37Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C8	S5	sing	1.76Å	1.76Å
O7	S5	doub	1.42Å	1.43Å
S5	N4	sing	1.66Å	1.61Å
S5	O6	doub	1.42Å	1.43Å
N4	C3	sing	1.46Å	1.46Å
C3	C2	sing	1.53Å	1.53Å
C2	C16	sing	1.51Å	1.52Å
C2	N1	sing	1.47Å	1.49Å
C21	C16	doub	1.38Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C20	C19	doub	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.38Å	1.38Å	Aromatic
C2	H25	sing	1.09Å	1.10Å
C3	H27	sing	1.09Å	1.10Å
C3	H26	sing	1.09Å	1.10Å
N4	H28	sing	0.97Å	1.00Å
C12	H30	sing	1.08Å	1.08Å
C15	H31	sing	1.08Å	1.08Å
C19	H34	sing	1.08Å	1.08Å
C21	H36	sing	1.08Å	1.08Å
N1	H22	sing	1.01Å	1.00Å
N1	H23	sing	1.01Å	1.00Å
C9	H29	sing	1.08Å	1.08Å
C17	H32	sing	1.08Å	1.08Å
C18	H33	sing	1.08Å	1.08Å
C20	H35	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F14	C13	C12	118.7°	120.0°
F14	C13	C15	118.7°	120.0°
C12	C13	C15	122.7°	120.0°
C13	C12	C10	117.3°	119.9°
C13	C12	H30	121.3°	120.1°
C13	C15	C8	118.4°	120.0°
C13	C15	H31	120.8°	120.0°
C12	C10	F11	118.7°	120.0°
C12	C10	C9	122.7°	120.0°
C10	C12	H30	121.4°	120.1°
C15	C8	C9	120.1°	120.1°
C15	C8	S5	120.0°	120.0°
C8	C15	H31	120.8°	120.0°
F11	C10	C9	118.6°	120.0°
C10	C9	C8	118.9°	120.0°
C10	C9	H29	120.6°	120.0°
C9	C8	S5	119.9°	120.0°
C8	C9	H29	120.6°	120.0°
C8	S5	O7	107.6°	106.4°
C8	S5	N4	107.1°	107.2°
C8	S5	O6	107.6°	106.4°
O7	S5	N4	106.3°	106.4°
O7	S5	O6	118.9°	123.2°
N4	S5	O6	108.7°	106.3°
S5	N4	C3	120.3°	120.0°
S5	N4	H28	106.7°	120.0°
N4	C3	C2	112.6°	109.5°
N4	C3	H27	108.7°	109.5°
N4	C3	H26	108.7°	109.5°
C3	N4	H28	106.7°	120.0°
C3	C2	C16	112.6°	109.5°
C3	C2	N1	109.3°	109.5°
C3	C2	H25	107.7°	109.5°
C2	C3	H27	108.7°	109.5°
C2	C3	H26	108.7°	109.4°
C16	C2	N1	111.0°	109.4°
C2	C16	C21	120.8°	120.0°
C2	C16	C17	120.6°	120.0°
C16	C2	H25	107.9°	109.5°
N1	C2	H25	108.2°	109.5°
C2	N1	H22	109.5°	111.0°
C2	N1	H23	109.4°	111.0°
C16	C21	C20	120.8°	119.9°
C21	C16	C17	118.6°	120.0°
C16	C21	H36	119.6°	120.0°
C21	C20	C19	120.0°	120.0°
C20	C21	H36	119.6°	120.0°
C21	C20	H35	120.0°	120.0°
C16	C17	C18	120.7°	120.0°
C16	C17	H32	119.6°	120.0°
C20	C19	C18	119.9°	120.0°
C20	C19	H34	120.1°	120.0°
C19	C20	H35	120.0°	120.0°
C17	C18	C19	120.1°	120.0°
C18	C17	H32	119.7°	120.0°
C17	C18	H33	120.0°	120.0°
C18	C19	H34	120.1°	119.9°
C19	C18	H33	119.9°	120.1°
H27	C3	H26	109.5°	109.4°
H22	N1	H23	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F14	C13	C12	C15	179.9°	179.3°
F14	C13	C12	C10	180.0°	180.0°
F14	C13	C15	C8	179.9°	179.7°
F14	C13	C12	H30	0.0°	0.5°
F14	C13	C15	H31	0.1°	0.2°
C13	C12	C10	H30	180.0°	179.5°
C12	C13	C15	C8	0.0°	0.4°
C13	C12	C10	F11	179.9°	179.5°
C13	C12	C10	C9	0.1°	0.6°
C12	C13	C15	H31	180.0°	179.5°
C15	C13	C12	C10	0.1°	0.8°
C13	C15	C8	H31	180.0°	179.9°
C13	C15	C8	C9	0.1°	0.1°
C13	C15	C8	S5	180.0°	179.7°
C15	C13	C12	H30	180.0°	179.7°
C12	C10	F11	C9	180.0°	179.9°
C12	C10	C9	C8	0.0°	0.0°
C12	C10	C9	H29	180.0°	180.0°
C15	C8	C9	C10	0.1°	0.3°
C15	C8	C9	S5	179.9°	179.6°
C15	C8	S5	O7	36.0°	23.2°
C15	C8	S5	N4	78.0°	90.3°
C15	C8	S5	O6	165.3°	156.2°
C15	C8	C9	H29	179.9°	179.7°
F11	C10	C9	C8	180.0°	180.0°
F11	C10	C12	H30	0.0°	0.0°
F11	C10	C9	H29	0.0°	0.1°
C10	C9	C8	H29	180.0°	180.0°
C10	C9	C8	S5	180.0°	179.9°
C9	C10	C12	H30	179.9°	179.9°
C9	C8	S5	O7	143.9°	156.5°
C9	C8	S5	N4	102.1°	90.0°
C9	C8	S5	O6	14.6°	23.5°
C9	C8	C15	H31	179.9°	180.0°
C8	S5	O7	N4	114.5°	114.1°
C8	S5	O7	O6	122.5°	123.1°
C8	S5	N4	O6	116.0°	113.5°
C8	S5	N4	C3	49.5°	65.0°
C8	S5	N4	H28	72.0°	115.0°
S5	C8	C15	H31	0.0°	0.4°
S5	C8	C9	H29	0.0°	0.0°
O7	S5	N4	O6	129.2°	132.9°
O7	S5	N4	C3	164.3°	48.5°
O7	S5	N4	H28	42.8°	131.4°
S5	N4	C3	H28	121.5°	180.0°
S5	N4	C3	C2	163.7°	165.0°
S5	N4	C3	H27	43.3°	45.0°
S5	N4	C3	H26	75.8°	75.0°
O6	S5	N4	C3	66.5°	178.6°
O6	S5	N4	H28	172.0°	1.5°
N4	C3	C2	H27	120.5°	120.1°
N4	C3	C2	H26	120.5°	120.0°
N4	C3	C2	C16	174.8°	175.0°
N4	C3	C2	N1	61.4°	55.0°
N4	C3	C2	H25	56.0°	65.0°
N4	C3	H27	H26	118.6°	120.0°
C3	C2	C16	N1	122.9°	120.0°
C3	C2	C16	H25	118.8°	120.0°
C3	C2	N1	H25	117.1°	120.0°
C3	C2	C16	C21	126.7°	79.7°
C3	C2	C16	C17	53.3°	100.0°
C2	C3	H27	H26	118.6°	119.9°
C2	C3	N4	H28	74.7°	15.0°
C3	C2	N1	H22	180.0°	60.0°
C3	C2	N1	H23	60.0°	176.0°
C16	C2	N1	H25	118.2°	120.0°
C2	C16	C21	C17	180.0°	179.7°
C2	C16	C21	C20	180.0°	180.0°
C2	C16	C17	C18	180.0°	180.0°
C16	C2	C3	H27	64.7°	64.9°
C16	C2	C3	H26	54.3°	55.0°
C2	C16	C21	H36	0.0°	0.1°
C16	C2	N1	H22	55.2°	60.1°
C16	C2	N1	H23	175.2°	63.9°
C2	C16	C17	H32	0.0°	0.0°
N1	C2	C16	C21	110.4°	40.3°
N1	C2	C16	C17	69.6°	140.0°
N1	C2	C3	H27	59.1°	175.1°
N1	C2	C3	H26	178.2°	65.0°
C2	N1	H22	H23	120.0°	124.0°
C16	C21	C20	H36	180.0°	179.9°
C16	C21	C20	C19	0.1°	0.0°
C21	C16	C17	C18	0.0°	0.3°
C21	C16	C2	H25	8.0°	160.3°
C21	C16	C17	H32	180.0°	179.7°
C16	C21	C20	H35	180.0°	179.9°
C20	C21	C16	C17	0.0°	0.4°
C21	C20	C19	H35	180.0°	180.0°
C21	C20	C19	C18	0.1°	0.3°
C21	C20	C19	H34	179.9°	180.0°
C16	C17	C18	H32	180.0°	180.0°
C16	C17	C18	C19	0.0°	0.0°
C17	C16	C2	H25	172.0°	20.0°
C17	C16	C21	H36	180.0°	179.7°
C16	C17	C18	H33	180.0°	179.7°
C20	C19	C18	C17	0.0°	0.3°
C20	C19	C18	H34	180.0°	179.7°
C19	C20	C21	H36	179.9°	180.0°
C20	C19	C18	H33	180.0°	180.0°
C17	C18	C19	H33	180.0°	179.7°
C17	C18	C19	H34	179.9°	180.0°
C19	C18	C17	H32	180.0°	180.0°
C18	C19	C20	H35	179.9°	179.7°
H25	C2	C3	H27	176.4°	55.0°
H25	C2	C3	H26	64.5°	175.0°
H25	C2	N1	H22	63.0°	180.0°
H25	C2	N1	H23	57.0°	56.0°
H27	C3	N4	H28	164.8°	135.0°
H26	C3	N4	H28	45.7°	105.0°
H34	C19	C18	H33	0.1°	0.3°
H34	C19	C20	H35	0.1°	0.0°
H36	C21	C20	H35	0.1°	0.0°
H32	C17	C18	H33	0.0°	0.3°

Release date:	2024-07-03
Definition date:	2024-05-14
Last modified:	2024-06-28
Release status:	REL
Processing site:	PDBE
Derived from:	9FAL