XEF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O03	C24	doub	1.21Å	1.18Å
N07	C24	sing	1.34Å	1.50Å
N07	C19	sing	1.40Å	1.51Å
C24	C21	sing	1.51Å	1.52Å
N06	S02	sing	1.69Å	1.55Å	Aromatic
N06	C14	doub	1.29Å	1.44Å	Aromatic
S02	C22	sing	1.77Å	1.55Å	Aromatic
C19	C23	doub	1.39Å	1.55Å	Aromatic
C19	C17	sing	1.39Å	1.51Å	Aromatic
C23	C20	sing	1.38Å	1.54Å	Aromatic
C21	C17	sing	1.51Å	1.50Å
C17	C18	doub	1.38Å	1.56Å	Aromatic
C08	C10	sing	1.53Å	1.54Å
C08	N04	sing	1.47Å	1.37Å
C20	CL01	sing	1.74Å	1.79Å
C20	C15	doub	1.38Å	1.56Å	Aromatic
C10	N05	sing	1.47Å	1.45Å
C12	N04	sing	1.47Å	1.28Å
C12	C13	sing	1.53Å	1.53Å
C14	N05	sing	1.40Å	1.46Å
C14	C16	sing	1.46Å	1.60Å	Aromatic
C18	C15	sing	1.38Å	1.53Å	Aromatic
C15	C13	sing	1.51Å	1.56Å
C22	C26	doub	1.39Å	1.55Å	Aromatic
C22	C16	sing	1.41Å	1.45Å	Aromatic
N04	C09	sing	1.47Å	1.38Å
N05	C11	sing	1.47Å	1.45Å
C26	C28	sing	1.38Å	1.53Å	Aromatic
C09	C11	sing	1.53Å	1.53Å
C16	C25	doub	1.41Å	1.57Å	Aromatic
C28	C27	doub	1.39Å	1.52Å	Aromatic
C25	C27	sing	1.36Å	1.50Å	Aromatic
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C08	H7	sing	1.09Å	1.10Å
C08	H8	sing	1.09Å	1.10Å
C09	H9	sing	1.09Å	1.10Å
C09	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å
C23	H16	sing	1.08Å	1.08Å
C25	H17	sing	1.08Å	1.08Å
C26	H18	sing	1.08Å	1.08Å
C27	H19	sing	1.08Å	1.08Å
C28	H20	sing	1.08Å	1.08Å
N07	H22	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O03	C24	N07	126.0°	126.5°
O03	C24	C21	126.2°	126.4°
C24	N07	C19	108.0°	112.3°
N07	C24	C21	107.8°	107.1°
C24	N07	H22	126.0°	123.9°
N07	C19	C23	131.5°	130.9°
N07	C19	C17	108.2°	110.2°
C19	N07	H22	126.0°	123.9°
C24	C21	C17	108.1°	104.0°
C24	C21	H14	109.8°	110.5°
C24	C21	H15	109.8°	110.7°
S02	N06	C14	107.9°	109.0°
N06	S02	C22	107.8°	96.2°
N06	C14	N05	126.8°	121.2°
N06	C14	C16	108.1°	117.6°
S02	C22	C26	132.5°	133.4°
S02	C22	C16	107.6°	105.6°
C23	C19	C17	120.4°	119.0°
C19	C23	C20	120.1°	120.1°
C19	C23	H16	120.0°	119.9°
C19	C17	C21	107.9°	106.4°
C19	C17	C18	120.2°	120.8°
C23	C20	CL01	119.8°	119.8°
C23	C20	C15	119.8°	120.3°
C20	C23	H16	120.0°	119.9°
C21	C17	C18	131.9°	132.8°
C17	C21	H14	109.8°	110.5°
C17	C21	H15	109.8°	110.6°
C17	C18	C15	119.8°	119.9°
C17	C18	H13	120.1°	120.1°
C10	C08	N04	114.2°	109.4°
C08	C10	N05	111.1°	109.4°
C10	C08	H7	108.3°	109.5°
C10	C08	H8	108.3°	109.5°
C08	C10	H11	109.1°	109.5°
C08	C10	H12	109.1°	109.5°
C08	N04	C12	108.5°	111.0°
C08	N04	C09	113.2°	110.9°
N04	C08	H7	108.2°	109.5°
N04	C08	H8	108.3°	109.5°
CL01	C20	C15	120.3°	119.8°
C20	C15	C18	119.7°	119.8°
C20	C15	C13	120.3°	120.1°
C10	N05	C14	125.6°	111.0°
C10	N05	C11	110.4°	110.9°
N05	C10	H11	109.0°	109.5°
N05	C10	H12	109.1°	109.5°
N04	C12	C13	110.9°	109.5°
C12	N04	C09	110.0°	111.0°
N04	C12	H3	109.1°	109.5°
N04	C12	H4	109.1°	109.5°
C12	C13	C15	109.7°	109.5°
C12	C13	H1	109.4°	109.5°
C12	C13	H2	109.4°	109.5°
C13	C12	H3	109.1°	109.4°
C13	C12	H4	109.1°	109.4°
N05	C14	C16	125.1°	121.2°
C14	N05	C11	124.0°	111.0°
C14	C16	C22	108.5°	111.5°
C14	C16	C25	130.5°	130.5°
C18	C15	C13	119.9°	120.1°
C15	C18	H13	120.1°	120.0°
C15	C13	H1	109.4°	109.5°
C15	C13	H2	109.4°	109.5°
C26	C22	C16	119.9°	120.9°
C22	C26	C28	119.8°	119.6°
C22	C26	H18	120.1°	120.2°
C22	C16	C25	121.0°	117.9°
N04	C09	C11	112.8°	109.4°
N04	C09	H9	108.6°	109.5°
N04	C09	H10	108.6°	109.5°
N05	C11	C09	111.1°	109.3°
N05	C11	H5	109.1°	109.4°
N05	C11	H6	109.1°	109.5°
C26	C28	C27	120.2°	120.0°
C28	C26	H18	120.1°	120.2°
C26	C28	H20	119.9°	120.0°
C09	C11	H5	109.1°	109.5°
C09	C11	H6	109.1°	109.5°
C11	C09	H9	108.6°	109.5°
C11	C09	H10	108.7°	109.4°
C16	C25	C27	119.6°	120.4°
C16	C25	H17	120.2°	119.8°
C28	C27	C25	119.6°	121.2°
C28	C27	H19	120.2°	119.4°
C27	C28	H20	119.9°	120.0°
C27	C25	H17	120.2°	119.8°
C25	C27	H19	120.2°	119.5°
H1	C13	H2	109.5°	109.4°
H3	C12	H4	109.5°	109.5°
H5	C11	H6	109.5°	109.5°
H7	C08	H8	109.5°	109.5°
H9	C09	H10	109.5°	109.5°
H11	C10	H12	109.5°	109.5°
H14	C21	H15	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O03	C24	N07	C21	180.0°	179.9°
O03	C24	N07	C19	180.0°	179.9°
O03	C24	C21	C17	180.0°	180.0°
O03	C24	C21	H14	60.2°	61.4°
O03	C24	C21	H15	60.2°	61.3°
O03	C24	N07	H22	0.0°	0.1°
C24	N07	C19	H22	180.0°	179.9°
C24	N07	C19	C23	180.0°	179.7°
C24	N07	C19	C17	0.1°	0.1°
N07	C24	C21	C17	0.0°	0.1°
N07	C24	C21	H14	119.8°	118.7°
N07	C24	C21	H15	119.8°	118.6°
C19	N07	C24	C21	0.0°	0.2°
N07	C19	C23	C17	179.9°	179.6°
N07	C19	C23	C20	180.0°	179.9°
N07	C19	C17	C21	0.1°	0.0°
N07	C19	C17	C18	179.9°	180.0°
N07	C19	C23	H16	0.0°	0.4°
C24	C21	C17	C19	0.1°	0.0°
C24	C21	C17	H14	119.8°	118.6°
C24	C21	C17	H15	119.8°	118.8°
C24	C21	C17	C18	179.9°	179.9°
C24	C21	H14	H15	120.7°	122.8°
C21	C24	N07	H22	180.0°	180.0°
S02	N06	C14	N05	179.6°	179.9°
S02	N06	C14	C16	0.1°	0.5°
N06	S02	C22	C26	179.9°	179.8°
N06	S02	C22	C16	0.0°	0.2°
C14	N06	S02	C22	0.1°	0.4°
N06	C14	N05	C10	37.6°	0.3°
N06	C14	N05	C16	179.4°	179.6°
N06	C14	C16	C22	0.1°	0.3°
N06	C14	N05	C11	141.1°	123.5°
N06	C14	C16	C25	179.9°	179.7°
S02	C22	C16	C14	0.0°	0.0°
S02	C22	C26	C16	179.9°	179.9°
S02	C22	C26	C28	179.9°	179.9°
S02	C22	C16	C25	180.0°	180.0°
S02	C22	C26	H18	0.1°	0.1°
C19	C23	C20	H16	180.0°	179.7°
C23	C19	C17	C21	180.0°	179.7°
C23	C19	C17	C18	0.1°	0.3°
C19	C23	C20	CL01	180.0°	180.0°
C19	C23	C20	C15	0.0°	0.1°
C23	C19	N07	H22	0.1°	0.4°
C17	C19	C23	C20	0.0°	0.3°
C19	C17	C21	C18	179.9°	180.0°
C19	C17	C18	C15	0.2°	0.0°
C19	C17	C18	H13	179.8°	180.0°
C19	C17	C21	H14	119.7°	118.6°
C19	C17	C21	H15	119.8°	118.8°
C17	C19	C23	H16	179.9°	180.0°
C17	C19	N07	H22	180.0°	180.0°
C23	C20	CL01	C15	180.0°	179.9°
C23	C20	C15	C18	0.1°	0.2°
C23	C20	C15	C13	179.9°	180.0°
C21	C17	C18	C15	180.0°	180.0°
C21	C17	C18	H13	0.0°	0.0°
C17	C21	H14	H15	120.6°	122.7°
C17	C18	C15	C20	0.1°	0.2°
C17	C18	C15	H13	180.0°	180.0°
C17	C18	C15	C13	180.0°	180.0°
C18	C17	C21	H14	60.1°	61.4°
C18	C17	C21	H15	60.3°	61.2°
C10	C08	N04	H7	120.7°	120.0°
C10	C08	N04	H8	120.7°	120.0°
C08	C10	N05	H11	120.2°	120.0°
C08	C10	N05	H12	120.3°	120.0°
C10	C08	N04	C12	174.3°	176.8°
C08	C10	N05	C14	127.2°	176.8°
C10	C08	N04	C09	51.9°	59.3°
C08	C10	N05	C11	51.7°	59.3°
C10	C08	H7	H8	117.8°	120.1°
C08	C10	H11	H12	119.2°	120.1°
N04	C08	C10	N05	51.3°	58.4°
C08	N04	C12	C09	124.3°	123.7°
C08	N04	C12	C13	176.4°	170.0°
C08	N04	C09	C11	53.3°	59.4°
C08	N04	C12	H3	63.4°	70.0°
C08	N04	C12	H4	56.2°	50.0°
N04	C08	H7	H8	117.8°	120.0°
C08	N04	C09	H9	173.8°	60.6°
C08	N04	C09	H10	67.2°	179.3°
N04	C08	C10	H11	171.5°	178.4°
N04	C08	C10	H12	69.0°	61.5°
CL01	C20	C15	C18	180.0°	179.8°
CL01	C20	C15	C13	0.1°	0.1°
CL01	C20	C23	H16	0.0°	0.3°
C20	C15	C13	C12	72.1°	80.2°
C20	C15	C18	C13	179.9°	179.8°
C20	C15	C13	H1	167.8°	39.8°
C20	C15	C13	H2	47.9°	159.7°
C20	C15	C18	H13	179.9°	179.8°
C15	C20	C23	H16	180.0°	179.8°
C10	N05	C14	C11	178.7°	123.8°
C10	N05	C14	C16	143.0°	180.0°
C10	N05	C11	C09	53.7°	59.3°
C10	N05	C11	H5	173.9°	60.7°
C10	N05	C11	H6	66.6°	179.3°
N05	C10	C08	H7	172.0°	178.3°
N05	C10	C08	H8	69.4°	61.6°
N05	C10	H11	H12	119.2°	120.0°
N04	C12	C13	H3	120.2°	120.0°
N04	C12	C13	H4	120.2°	120.0°
N04	C12	C13	C15	167.3°	180.0°
C12	N04	C09	C11	174.8°	176.8°
N04	C12	C13	H1	47.3°	60.0°
N04	C12	C13	H2	72.7°	60.0°
N04	C12	H3	H4	119.4°	120.1°
C12	N04	C08	H7	65.0°	56.9°
C12	N04	C08	H8	53.6°	63.2°
C12	N04	C09	H9	64.7°	63.2°
C12	N04	C09	H10	54.3°	56.9°
C12	C13	C15	C18	108.0°	100.0°
C12	C13	C15	H1	120.0°	120.0°
C12	C13	C15	H2	120.0°	120.0°
C13	C12	N04	C09	52.0°	66.2°
C12	C13	H1	H2	119.9°	120.0°
C13	C12	H3	H4	119.4°	119.9°
N05	C14	C16	C22	179.6°	180.0°
C14	N05	C11	C09	125.2°	176.8°
N05	C14	C16	C25	0.4°	0.0°
C14	N05	C11	H5	4.9°	63.3°
C14	N05	C11	H6	114.6°	56.8°
C14	N05	C10	H11	6.9°	56.8°
C14	N05	C10	H12	112.6°	63.2°
C14	C16	C22	C26	179.9°	180.0°
C14	C16	C22	C25	180.0°	180.0°
C16	C14	N05	C11	38.4°	56.1°
C14	C16	C25	C27	179.9°	179.9°
C14	C16	C25	H17	0.1°	0.0°
C18	C15	C13	H1	12.0°	140.0°
C18	C15	C13	H2	132.0°	20.1°
C15	C13	H1	H2	119.9°	120.0°
C15	C13	C12	H3	72.5°	60.0°
C15	C13	C12	H4	47.1°	60.0°
C13	C15	C18	H13	0.0°	0.1°
C22	C26	C28	H18	180.0°	180.0°
C26	C22	C16	C25	0.1°	0.1°
C22	C26	C28	C27	0.3°	0.1°
C22	C26	C28	H20	179.7°	180.0°
C16	C22	C26	C28	0.2°	0.0°
C22	C16	C25	C27	0.1°	0.0°
C22	C16	C25	H17	179.9°	180.0°
C16	C22	C26	H18	179.7°	180.0°
N04	C09	C11	N05	54.6°	58.4°
N04	C09	C11	H9	120.5°	120.0°
N04	C09	C11	H10	120.5°	120.0°
C09	N04	C12	H3	172.2°	53.7°
C09	N04	C12	H4	68.2°	173.8°
N04	C09	C11	H5	174.8°	61.5°
N04	C09	C11	H6	65.7°	178.4°
C09	N04	C08	H7	172.6°	179.3°
C09	N04	C08	H8	68.8°	60.7°
N04	C09	H9	H10	118.5°	120.1°
N05	C11	C09	H5	120.3°	119.9°
N05	C11	C09	H6	120.2°	120.0°
N05	C11	H5	H6	119.3°	120.0°
N05	C11	C09	H9	175.0°	61.6°
N05	C11	C09	H10	65.9°	178.4°
C11	N05	C10	H11	171.9°	179.3°
C11	N05	C10	H12	68.6°	60.7°
C26	C28	C27	H20	180.0°	179.9°
C26	C28	C27	C25	0.3°	0.2°
C26	C28	C27	H19	179.7°	179.9°
C09	C11	H5	H6	119.3°	120.2°
C11	C09	H9	H10	118.5°	120.0°
C16	C25	C27	C28	0.2°	0.2°
C16	C25	C27	H17	180.0°	179.9°
C16	C25	C27	H19	179.8°	180.0°
C28	C27	C25	H19	180.0°	179.8°
C28	C27	C25	H17	179.8°	179.9°
C27	C28	C26	H18	179.6°	179.9°
C25	C27	C28	H20	179.7°	179.9°
H1	C13	C12	H3	167.5°	180.0°
H1	C13	C12	H4	72.9°	60.0°
H2	C13	C12	H3	47.5°	60.1°
H2	C13	C12	H4	167.2°	180.0°
H5	C11	C09	H9	64.7°	178.5°
H5	C11	C09	H10	54.3°	58.5°
H6	C11	C09	H9	54.8°	58.4°
H6	C11	C09	H10	173.8°	61.6°
H7	C08	C10	H11	67.8°	61.7°
H7	C08	C10	H12	51.7°	58.4°
H8	C08	C10	H11	50.8°	58.4°
H8	C08	C10	H12	170.3°	178.5°
H17	C25	C27	H19	0.2°	0.0°
H18	C26	C28	H20	0.3°	0.0°
H19	C27	C28	H20	0.3°	0.0°

Release date:	2024-08-07
Definition date:	2023-10-31
Last modified:	2024-08-02
Release status:	REL
Processing site:	PDBJ
Derived from:	8WTY