XJZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.39Å	1.35Å
C1	N4	doub	1.32Å	1.35Å	Aromatic
C1	N2	sing	1.33Å	1.34Å	Aromatic
N4	C16	sing	1.33Å	1.34Å	Aromatic
N2	C2	doub	1.33Å	1.34Å	Aromatic
C23	C22	doub	1.38Å	1.38Å	Aromatic
C23	C17	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.48Å	1.49Å
C16	C3	doub	1.40Å	1.38Å	Aromatic
C2	N3	sing	1.39Å	1.36Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C22	C20	sing	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.39Å	1.39Å	Aromatic
C3	O1	sing	1.36Å	1.39Å
F3	C21	sing	1.40Å	1.35Å
C20	C21	sing	1.51Å	1.49Å
C20	C19	doub	1.38Å	1.39Å	Aromatic
C18	C19	sing	1.38Å	1.39Å	Aromatic
C21	F2	sing	1.40Å	1.31Å
C21	F1	sing	1.40Å	1.33Å
O1	C4	sing	1.43Å	1.44Å
C4	C5	sing	1.53Å	1.51Å
O3	C15	doub	1.21Å	1.25Å
C15	C14	sing	1.51Å	1.53Å
C15	O4	sing	1.34Å	1.25Å
C5	C6	sing	1.53Å	1.51Å
C13	C12	sing	1.51Å	1.52Å
C13	C14	sing	1.53Å	1.52Å
O2	C6	sing	1.43Å	1.45Å
O2	C7	sing	1.36Å	1.37Å
C12	C7	doub	1.39Å	1.41Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C7	C8	sing	1.39Å	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
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C22	H7	sing	1.08Å	1.08Å
C23	H8	sing	1.08Å	1.08Å
O4	H9	sing	0.97Å	0.95Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.08Å	1.08Å
C19	H17	sing	1.08Å	1.08Å
C8	H18	sing	1.08Å	1.08Å
C9	H19	sing	1.08Å	1.08Å
N1	H20	sing	0.97Å	1.00Å
N1	H21	sing	0.97Å	1.00Å
N3	H22	sing	0.97Å	1.00Å
N3	H23	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	N4	117.4°	119.1°
N1	C1	N2	117.1°	119.0°
C1	N1	H20	109.5°	120.0°
C1	N1	H21	109.5°	120.0°
N4	C1	N2	125.5°	121.9°
C1	N4	C16	118.7°	120.9°
C1	N2	C2	116.4°	120.9°
N4	C16	C17	115.1°	120.5°
N4	C16	C3	120.2°	119.0°
N2	C2	N3	117.2°	120.5°
N2	C2	C3	121.4°	119.1°
C22	C23	C17	121.4°	119.9°
C23	C22	C20	119.6°	120.1°
C23	C22	H7	120.2°	119.9°
C22	C23	H8	119.3°	120.1°
C23	C17	C16	115.7°	120.1°
C23	C17	C18	118.2°	119.8°
C17	C23	H8	119.3°	120.0°
C17	C16	C3	124.7°	120.5°
C16	C17	C18	125.4°	120.1°
C16	C3	C2	117.7°	118.3°
C16	C3	O1	120.6°	120.9°
N3	C2	C3	121.3°	120.5°
C2	N3	H22	109.5°	120.0°
C2	N3	H23	109.5°	120.0°
C2	C3	O1	121.6°	120.9°
C22	C20	C21	119.9°	119.8°
C22	C20	C19	119.9°	120.3°
C20	C22	H7	120.2°	120.0°
C17	C18	C19	120.4°	119.9°
C17	C18	H16	119.8°	120.1°
C3	O1	C4	118.6°	117.0°
F3	C21	C20	114.9°	109.5°
F3	C21	F2	106.3°	109.5°
F3	C21	F1	105.6°	109.5°
C21	C20	C19	120.1°	119.9°
C20	C21	F2	113.9°	109.4°
C20	C21	F1	110.1°	109.5°
C20	C19	C18	120.0°	120.1°
C20	C19	H17	120.0°	119.9°
C19	C18	H16	119.8°	120.1°
C18	C19	H17	119.9°	120.0°
F2	C21	F1	105.2°	109.5°
O1	C4	C5	108.8°	109.4°
O1	C4	H1	109.6°	109.5°
O1	C4	H2	109.6°	109.5°
C4	C5	C6	112.7°	109.5°
C5	C4	H1	109.7°	109.5°
C5	C4	H2	109.6°	109.5°
C4	C5	H3	108.7°	109.5°
C4	C5	H4	108.7°	109.5°
O3	C15	C14	119.6°	120.0°
O3	C15	O4	123.0°	120.0°
C14	C15	O4	117.4°	120.0°
C15	C14	C13	113.9°	109.5°
C15	C14	H14	108.3°	109.5°
C15	C14	H15	108.3°	109.5°
C15	O4	H9	109.5°	117.0°
C5	C6	O2	109.0°	109.5°
C6	C5	H3	108.7°	109.5°
C6	C5	H4	108.7°	109.4°
C5	C6	H5	109.6°	109.5°
C5	C6	H6	109.6°	109.4°
C12	C13	C14	115.3°	109.5°
C13	C12	C7	121.0°	120.0°
C13	C12	C11	122.2°	120.0°
C12	C13	H12	108.0°	109.5°
C12	C13	H13	108.0°	109.5°
C14	C13	H12	108.0°	109.5°
C14	C13	H13	108.0°	109.5°
C13	C14	H14	108.3°	109.4°
C13	C14	H15	108.4°	109.5°
C6	O2	C7	118.6°	117.0°
O2	C6	H5	109.6°	109.5°
O2	C6	H6	109.6°	109.5°
O2	C7	C12	116.3°	120.0°
O2	C7	C8	122.5°	120.1°
C7	C12	C11	116.7°	119.9°
C12	C7	C8	121.2°	119.9°
C12	C11	C10	122.2°	120.0°
C12	C11	H11	118.9°	120.0°
C7	C8	C9	120.0°	120.0°
C7	C8	H18	120.0°	120.0°
C11	C10	C9	119.5°	120.1°
C11	C10	H10	120.2°	119.9°
C10	C11	H11	118.9°	120.0°
C8	C9	C10	120.3°	120.0°
C9	C8	H18	120.0°	120.0°
C8	C9	H19	119.9°	120.0°
C9	C10	H10	120.3°	119.9°
C10	C9	H19	119.9°	120.0°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.4°	109.5°
H5	C6	H6	109.5°	109.4°
H12	C13	H13	109.5°	109.5°
H14	C14	H15	109.5°	109.5°
H20	N1	H21	109.4°	120.0°
H22	N3	H23	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	N4	N2	178.5°	179.7°
N1	C1	N4	C16	177.5°	179.7°
N1	C1	N2	C2	179.5°	179.7°
C1	N1	H20	H21	120.0°	180.0°
N4	C1	N2	C2	1.0°	0.0°
C1	N4	C16	C17	179.7°	180.0°
C1	N4	C16	C3	1.3°	0.0°
N4	C1	N1	H20	0.0°	0.0°
N4	C1	N1	H21	120.0°	180.0°
N2	C1	N4	C16	1.0°	0.0°
C1	N2	C2	N3	175.6°	179.9°
C1	N2	C2	C3	2.5°	0.0°
N2	C1	N1	H20	178.6°	179.7°
N2	C1	N1	H21	61.4°	0.3°
N4	C16	C17	C23	58.7°	35.0°
N4	C16	C17	C3	178.9°	180.0°
N4	C16	C3	C2	0.1°	0.1°
N4	C16	C17	C18	130.6°	145.0°
N4	C16	C3	O1	177.1°	179.9°
N2	C2	C3	C16	2.1°	0.1°
N2	C2	N3	C3	178.1°	179.9°
N2	C2	C3	O1	179.1°	179.9°
N2	C2	N3	H22	0.0°	180.0°
N2	C2	N3	H23	120.0°	0.0°
C22	C23	C17	H8	180.0°	179.9°
C22	C23	C17	C16	177.9°	180.0°
C23	C22	C20	H7	180.0°	179.9°
C22	C23	C17	C18	6.5°	0.0°
C23	C22	C20	C21	177.9°	180.0°
C23	C22	C20	C19	1.7°	0.2°
C23	C17	C16	C18	170.7°	180.0°
C23	C17	C16	C3	120.2°	145.0°
C17	C23	C22	C20	2.1°	0.1°
C23	C17	C18	C19	7.2°	0.3°
C17	C23	C22	H7	177.9°	180.0°
C23	C17	C18	H16	172.8°	180.0°
C17	C16	C3	C2	178.7°	180.0°
C17	C16	C3	O1	1.7°	0.1°
C16	C17	C18	C19	177.7°	179.7°
C16	C17	C23	H8	2.0°	0.0°
C16	C17	C18	H16	2.3°	0.0°
C16	C3	C2	N3	175.9°	180.0°
C16	C3	C2	O1	177.0°	179.9°
C3	C16	C17	C18	50.5°	35.0°
C16	C3	O1	C4	113.9°	90.1°
N3	C2	C3	O1	1.0°	0.1°
C2	N3	H22	H23	120.0°	180.0°
C2	C3	O1	C4	69.3°	90.1°
C3	C2	N3	H22	178.2°	0.1°
C3	C2	N3	H23	58.2°	180.0°
C22	C20	C21	F3	17.4°	30.2°
C22	C20	C21	C19	176.2°	179.8°
C22	C20	C19	C18	1.0°	0.5°
C22	C20	C21	F2	140.4°	89.8°
C22	C20	C21	F1	101.7°	150.3°
C20	C22	C23	H8	177.9°	180.0°
C22	C20	C19	H17	179.0°	179.7°
C17	C18	C19	C20	3.6°	0.5°
C17	C18	C19	H16	180.0°	179.8°
C18	C17	C23	H8	173.5°	180.0°
C17	C18	C19	H17	176.4°	179.7°
C3	O1	C4	C5	178.1°	180.0°
C3	O1	C4	H1	58.2°	60.0°
C3	O1	C4	H2	62.0°	60.0°
F3	C21	C20	F2	123.1°	120.0°
F3	C21	C20	F1	119.0°	120.1°
F3	C21	C20	C19	166.5°	150.0°
F3	C21	F2	F1	111.7°	120.0°
C21	C20	C19	C18	177.1°	179.7°
C20	C21	F2	F1	120.7°	120.0°
C21	C20	C22	H7	2.1°	0.1°
C21	C20	C19	H17	2.9°	0.0°
C20	C19	C18	H17	180.0°	179.7°
C19	C20	C21	F2	43.4°	90.0°
C19	C20	C21	F1	74.5°	29.9°
C19	C20	C22	H7	178.3°	179.7°
C20	C19	C18	H16	176.4°	179.7°
O1	C4	C5	H1	119.9°	120.0°
O1	C4	C5	H2	119.9°	120.0°
O1	C4	C5	C6	68.0°	180.0°
O1	C4	H1	H2	120.3°	120.0°
O1	C4	C5	H3	171.5°	60.0°
O1	C4	C5	H4	52.4°	60.1°
C4	C5	C6	H3	120.5°	120.0°
C4	C5	C6	H4	120.5°	119.9°
C4	C5	C6	O2	63.6°	180.0°
C5	C4	H1	H2	120.3°	120.0°
C4	C5	H3	H4	118.5°	120.0°
C4	C5	C6	H5	176.5°	59.9°
C4	C5	C6	H6	56.3°	60.0°
O3	C15	C14	O4	179.9°	180.0°
O3	C15	C14	C13	12.6°	0.0°
O3	C15	O4	H9	0.0°	0.0°
O3	C15	C14	H14	108.0°	120.0°
O3	C15	C14	H15	133.3°	120.0°
C15	C14	C13	C12	174.8°	180.0°
C15	C14	C13	H14	120.6°	120.0°
C15	C14	C13	H15	120.7°	120.0°
C14	C15	O4	H9	179.9°	180.0°
C15	C14	C13	H12	54.0°	60.0°
C15	C14	C13	H13	64.3°	60.0°
C15	C14	H14	H15	118.0°	120.0°
O4	C15	C14	C13	167.3°	180.0°
O4	C15	C14	H14	72.1°	60.0°
O4	C15	C14	H15	46.6°	60.0°
C5	C6	O2	H5	119.9°	120.0°
C5	C6	O2	H6	120.0°	120.0°
C5	C6	O2	C7	176.7°	180.0°
C6	C5	C4	H1	51.9°	60.0°
C6	C5	C4	H2	172.1°	60.0°
C6	C5	H3	H4	118.5°	120.0°
C5	C6	H5	H6	120.3°	119.9°
C12	C13	C14	H12	120.9°	120.0°
C12	C13	C14	H13	120.9°	120.0°
C13	C12	C7	O2	0.7°	0.4°
C13	C12	C7	C11	178.2°	179.9°
C13	C12	C7	C8	179.3°	180.0°
C13	C12	C11	C10	178.8°	179.9°
C13	C12	C11	H11	1.2°	0.0°
C12	C13	H12	H13	117.4°	120.0°
C12	C13	C14	H14	54.2°	60.0°
C12	C13	C14	H15	64.5°	60.0°
C14	C13	C12	C7	159.0°	85.0°
C14	C13	C12	C11	22.9°	95.0°
C14	C13	H12	H13	117.3°	120.0°
C13	C14	H14	H15	118.0°	120.0°
C6	O2	C7	C12	175.9°	179.7°
C6	O2	C7	C8	4.1°	0.0°
O2	C6	C5	H3	56.9°	60.0°
O2	C6	C5	H4	175.9°	60.0°
O2	C6	H5	H6	120.2°	120.1°
O2	C7	C12	C8	180.0°	179.7°
O2	C7	C12	C11	178.9°	179.7°
O2	C7	C8	C9	178.8°	179.7°
C7	O2	C6	H5	63.4°	60.0°
C7	O2	C6	H6	56.7°	60.0°
O2	C7	C8	H18	1.2°	0.2°
C7	C12	C11	C10	0.7°	0.0°
C12	C7	C8	C9	1.1°	0.0°
C7	C12	C11	H11	179.3°	180.0°
C7	C12	C13	H12	80.1°	155.0°
C7	C12	C13	H13	38.2°	35.0°
C12	C7	C8	H18	178.9°	179.9°
C11	C12	C7	C8	1.1°	0.0°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	C9	0.4°	0.0°
C12	C11	C10	H10	179.6°	180.0°
C11	C12	C13	H12	97.9°	24.9°
C11	C12	C13	H13	143.7°	145.0°
C7	C8	C9	H18	180.0°	180.0°
C7	C8	C9	C10	0.8°	0.0°
C7	C8	C9	H19	179.2°	180.0°
C11	C10	C9	C8	0.4°	0.0°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	H19	179.6°	180.0°
C8	C9	C10	H19	180.0°	180.0°
C8	C9	C10	H10	179.6°	180.0°
C9	C10	C11	H11	179.6°	180.0°
C10	C9	C8	H18	179.2°	180.0°
H1	C4	C5	H3	68.6°	60.0°
H1	C4	C5	H4	172.4°	179.9°
H2	C4	C5	H3	51.6°	180.0°
H2	C4	C5	H4	67.4°	59.9°
H3	C5	C6	H5	63.0°	180.0°
H3	C5	C6	H6	176.8°	60.0°
H4	C5	C6	H5	56.0°	60.0°
H4	C5	C6	H6	64.2°	179.9°
H7	C22	C23	H8	2.1°	0.1°
H10	C10	C11	H11	0.4°	0.0°
H10	C10	C9	H19	0.4°	0.0°
H12	C13	C14	H14	66.7°	180.0°
H12	C13	C14	H15	174.7°	60.0°
H13	C13	C14	H14	175.1°	60.0°
H13	C13	C14	H15	56.4°	NaN°
H16	C18	C19	H17	3.6°	0.0°
H18	C8	C9	H19	0.8°	0.1°

Release date:	2023-12-13
Definition date:	2022-11-23
Last modified:	2023-12-08
Release status:	REL
Processing site:	RCSB
Derived from:	8F83