A1L1O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	C5	sing	1.50Å	1.51Å
C2	N1	sing	1.47Å	1.46Å
N1	C3	sing	1.47Å	1.47Å
N1	C17	sing	1.35Å	1.44Å
C3	C4	sing	1.51Å	1.54Å
C4	C5	doub	1.38Å	1.32Å	Aromatic
C4	C6	sing	1.39Å	1.41Å	Aromatic
C5	C9	sing	1.39Å	1.42Å	Aromatic
C6	C7	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.38Å	Aromatic
C7	C10	sing	1.48Å	1.51Å
C8	C9	doub	1.38Å	1.37Å	Aromatic
C10	C11	doub	1.39Å	1.38Å	Aromatic
C10	C15	sing	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C13	C16	sing	1.51Å	1.51Å
C14	C15	doub	1.38Å	1.37Å	Aromatic
C16	F1	sing	1.40Å	1.35Å
C16	F2	sing	1.40Å	1.36Å
C16	F3	sing	1.40Å	1.35Å
C17	C18	sing	1.51Å	1.52Å
C17	O1	doub	1.21Å	1.18Å
C18	C19	sing	1.53Å	1.52Å
C6	H61	sing	1.08Å	1.08Å
C8	H81	sing	1.08Å	1.08Å
C15	H151	sing	1.08Å	1.08Å
C1	H12	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H111	sing	1.08Å	1.08Å
C12	H121	sing	1.08Å	1.08Å
C14	H141	sing	1.08Å	1.08Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H193	sing	1.09Å	1.10Å
C2	H23	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C9	H91	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	108.7°	110.7°
C1	C2	N1	113.3°	108.0°
C2	C1	H12	109.6°	109.2°
C2	C1	H11	109.7°	109.2°
C1	C2	H23	108.5°	109.8°
C1	C2	H22	108.5°	109.8°
C1	C5	C4	117.7°	122.8°
C1	C5	C9	120.4°	117.5°
C5	C1	H12	109.7°	109.6°
C5	C1	H11	109.6°	108.9°
C2	N1	C3	117.3°	117.4°
C2	N1	C17	119.8°	121.3°
N1	C2	H23	108.5°	109.7°
N1	C2	H22	108.5°	109.8°
C3	N1	C17	122.9°	121.3°
N1	C3	C4	111.9°	109.7°
N1	C3	H32	108.9°	109.5°
N1	C3	H31	108.9°	109.4°
N1	C17	C18	118.1°	120.0°
N1	C17	O1	121.2°	120.0°
C3	C4	C5	118.7°	122.4°
C3	C4	C6	121.6°	117.6°
C4	C3	H32	108.9°	109.4°
C4	C3	H31	108.9°	109.4°
C5	C4	C6	119.6°	120.0°
C4	C5	C9	121.8°	119.7°
C4	C6	C7	119.0°	120.4°
C4	C6	H61	120.5°	119.8°
C5	C9	C8	118.8°	120.8°
C5	C9	H91	120.6°	119.7°
C6	C7	C8	121.3°	119.4°
C6	C7	C10	118.4°	120.2°
C7	C6	H61	120.5°	119.8°
C8	C7	C10	120.3°	120.3°
C7	C8	C9	119.4°	119.7°
C7	C8	H81	120.3°	120.1°
C7	C10	C11	120.5°	120.1°
C7	C10	C15	118.4°	120.1°
C9	C8	H81	120.3°	120.2°
C8	C9	H91	120.6°	119.6°
C11	C10	C15	121.0°	119.8°
C10	C11	C12	119.1°	119.9°
C10	C11	H111	120.4°	120.1°
C10	C15	C14	119.8°	119.9°
C10	C15	H151	120.1°	120.1°
C11	C12	C13	119.8°	120.1°
C12	C11	H111	120.5°	120.1°
C11	C12	H121	120.1°	119.9°
C12	C13	C14	121.0°	120.3°
C12	C13	C16	119.4°	119.9°
C13	C12	H121	120.1°	120.0°
C14	C13	C16	119.6°	119.9°
C13	C14	C15	119.2°	120.1°
C13	C14	H141	120.4°	120.0°
C13	C16	F1	109.9°	109.5°
C13	C16	F2	109.6°	109.4°
C13	C16	F3	108.1°	109.4°
C14	C15	H151	120.1°	120.1°
C15	C14	H141	120.4°	119.9°
F1	C16	F2	110.7°	109.5°
F1	C16	F3	109.6°	109.5°
F2	C16	F3	108.9°	109.5°
C18	C17	O1	120.7°	120.0°
C17	C18	C19	114.2°	109.5°
C17	C18	H181	108.3°	109.5°
C17	C18	H182	108.3°	109.5°
C19	C18	H181	108.2°	109.5°
C19	C18	H182	108.3°	109.4°
C18	C19	H192	109.5°	109.5°
C18	C19	H191	109.5°	109.5°
C18	C19	H193	109.5°	109.5°
H12	C1	H11	109.5°	109.1°
H181	C18	H182	109.5°	109.4°
H192	C19	H191	109.5°	109.5°
H192	C19	H193	109.5°	109.5°
H191	C19	H193	109.4°	109.4°
H23	C2	H22	109.5°	109.8°
H32	C3	H31	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H12	119.9°	120.6°
C2	C1	C5	H11	119.9°	120.1°
C1	C2	N1	H23	120.6°	119.6°
C1	C2	N1	H22	120.6°	119.6°
C1	C2	N1	C3	14.5°	64.1°
C1	C2	N1	C17	165.8°	115.6°
C2	C1	C5	C4	45.8°	21.4°
C2	C1	C5	C9	133.6°	159.3°
C2	C1	H12	H11	120.4°	119.4°
C1	C2	H23	H22	118.2°	120.8°
C5	C1	C2	N1	52.7°	48.0°
C1	C5	C4	C3	0.3°	2.7°
C1	C5	C4	C9	179.3°	179.3°
C1	C5	C4	C6	179.4°	178.5°
C1	C5	C9	C8	179.5°	178.8°
C5	C1	H12	H11	120.3°	119.2°
C5	C1	C2	H23	173.2°	71.5°
C5	C1	C2	H22	67.9°	167.7°
C1	C5	C9	H91	0.4°	1.2°
C2	N1	C3	C17	179.7°	179.7°
C2	N1	C3	C4	30.7°	44.2°
C2	N1	C17	C18	0.2°	179.7°
C2	N1	C17	O1	179.7°	0.3°
N1	C2	C1	H12	172.6°	72.8°
N1	C2	C1	H11	67.2°	167.9°
N1	C2	H23	H22	118.3°	120.8°
C2	N1	C3	H32	89.7°	164.3°
C2	N1	C3	H31	151.0°	75.8°
N1	C3	C4	H32	120.4°	120.1°
N1	C3	C4	H31	120.4°	120.0°
N1	C3	C4	C5	40.2°	12.0°
N1	C3	C4	C6	139.6°	169.2°
C3	N1	C17	C18	179.9°	0.0°
C3	N1	C17	O1	0.7°	180.0°
C3	N1	C2	H23	135.0°	55.5°
C3	N1	C2	H22	106.1°	176.3°
N1	C3	H32	H31	118.9°	119.9°
C17	N1	C3	C4	149.0°	135.5°
N1	C17	C18	O1	179.5°	180.0°
N1	C17	C18	C19	132.8°	180.0°
N1	C17	C18	H181	106.5°	60.0°
N1	C17	C18	H182	12.1°	60.0°
C17	N1	C2	H23	45.3°	124.8°
C17	N1	C2	H22	73.6°	4.1°
C17	N1	C3	H32	90.6°	15.4°
C17	N1	C3	H31	28.6°	104.5°
C3	C4	C5	C6	179.8°	178.8°
C3	C4	C5	C9	179.6°	178.0°
C3	C4	C6	C7	179.6°	178.4°
C3	C4	C6	H61	0.4°	1.7°
C4	C3	H32	H31	118.9°	119.9°
C5	C4	C6	C7	0.6°	0.5°
C4	C5	C9	C8	0.3°	0.5°
C5	C4	C6	H61	179.4°	179.5°
C4	C5	C1	H12	165.6°	99.2°
C4	C5	C1	H11	74.1°	141.5°
C5	C4	C3	H32	80.2°	132.1°
C5	C4	C3	H31	160.6°	108.0°
C4	C5	C9	H91	179.7°	179.5°
C6	C4	C5	C9	0.1°	0.8°
C4	C6	C7	H61	180.0°	179.9°
C4	C6	C7	C8	1.2°	0.1°
C4	C6	C7	C10	179.2°	180.0°
C6	C4	C3	H32	100.0°	49.1°
C6	C4	C3	H31	19.2°	70.8°
C5	C9	C8	C7	0.4°	0.0°
C5	C9	C8	H91	180.0°	180.0°
C5	C9	C8	H81	179.7°	179.9°
C9	C5	C1	H12	13.7°	80.1°
C9	C5	C1	H11	106.6°	39.2°
C6	C7	C8	C10	177.9°	179.9°
C6	C7	C8	C9	1.1°	0.3°
C6	C7	C10	C11	54.7°	180.0°
C6	C7	C10	C15	123.5°	0.2°
C6	C7	C8	H81	178.9°	179.7°
C7	C8	C9	H81	180.0°	179.9°
C8	C7	C10	C11	127.3°	0.1°
C8	C7	C10	C15	54.4°	179.7°
C8	C7	C6	H61	178.8°	180.0°
C7	C8	C9	H91	179.7°	179.9°
C10	C7	C8	C9	179.0°	179.7°
C7	C10	C11	C15	178.2°	179.8°
C7	C10	C11	C12	178.8°	180.0°
C7	C10	C15	C14	179.0°	180.0°
C10	C7	C6	H61	0.8°	0.1°
C10	C7	C8	H81	1.0°	0.2°
C7	C10	C15	H151	1.0°	0.0°
C7	C10	C11	H111	1.2°	0.1°
C10	C11	C12	H111	180.0°	179.9°
C10	C11	C12	C13	0.2°	0.1°
C11	C10	C15	C14	0.8°	0.2°
C11	C10	C15	H151	179.2°	179.8°
C10	C11	C12	H121	179.8°	180.0°
C15	C10	C11	C12	0.7°	0.2°
C10	C15	C14	C13	0.5°	0.1°
C10	C15	C14	H151	180.0°	180.0°
C15	C10	C11	H111	179.4°	179.7°
C10	C15	C14	H141	179.6°	179.7°
C11	C12	C13	H121	180.0°	179.9°
C11	C12	C13	C14	0.1°	0.4°
C11	C12	C13	C16	180.0°	180.0°
C12	C13	C14	C16	179.9°	179.6°
C12	C13	C14	C15	0.0°	0.4°
C12	C13	C16	F1	50.2°	89.7°
C12	C13	C16	F2	172.0°	30.3°
C12	C13	C16	F3	69.4°	150.3°
C13	C12	C11	H111	179.8°	180.0°
C12	C13	C14	H141	180.0°	180.0°
C13	C14	C15	H141	180.0°	179.6°
C14	C13	C16	F1	129.9°	89.9°
C14	C13	C16	F2	8.1°	150.0°
C14	C13	C16	F3	110.5°	30.1°
C13	C14	C15	H151	179.5°	179.9°
C14	C13	C12	H121	179.9°	179.7°
C16	C13	C14	C15	179.9°	180.0°
C13	C16	F1	F2	121.2°	120.0°
C13	C16	F1	F3	118.7°	120.0°
C13	C16	F2	F3	118.0°	119.9°
C16	C13	C12	H121	0.0°	0.1°
C16	C13	C14	H141	0.1°	0.4°
F1	C16	F2	F3	120.6°	120.0°
C17	C18	C19	H181	120.7°	120.0°
C17	C18	C19	H182	120.7°	120.0°
C17	C18	H181	H182	117.9°	120.0°
C17	C18	C19	H192	180.0°	60.0°
C17	C18	C19	H191	60.0°	60.0°
C17	C18	C19	H193	60.0°	180.0°
O1	C17	C18	C19	47.8°	0.0°
O1	C17	C18	H181	72.9°	120.0°
O1	C17	C18	H182	168.5°	120.0°
C19	C18	H181	H182	117.8°	119.9°
C18	C19	H192	H191	120.0°	120.0°
C18	C19	H192	H193	120.0°	120.1°
C18	C19	H191	H193	120.0°	120.0°
H81	C8	C9	H91	0.3°	0.0°
H151	C15	C14	H141	0.4°	0.3°
H12	C1	C2	H23	66.9°	167.6°
H12	C1	C2	H22	52.0°	46.8°
H11	C1	C2	H23	53.4°	48.3°
H11	C1	C2	H22	172.2°	72.5°
H111	C11	C12	H121	0.2°	0.1°
H181	C18	C19	H192	59.3°	180.0°
H181	C18	C19	H191	179.3°	60.0°
H181	C18	C19	H193	60.7°	60.0°
H182	C18	C19	H192	59.3°	60.1°
H182	C18	C19	H191	60.7°	180.0°
H182	C18	C19	H193	179.3°	60.0°
H192	C19	H191	H193	120.0°	120.0°

Release date:	2025-04-16
Definition date:	2024-05-08
Last modified:	2025-04-11
Release status:	REL
Processing site:	PDBJ
Derived from:	8ZBH