XAU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C30	C31	doub	1.40Å	1.40Å	Aromatic
C30	C29	sing	1.36Å	1.39Å	Aromatic
C31	C32	sing	1.36Å	1.39Å	Aromatic
C29	C21	doub	1.41Å	1.43Å	Aromatic
C32	C20	doub	1.41Å	1.43Å	Aromatic
C21	C20	sing	1.42Å	1.38Å	Aromatic
C21	N22	sing	1.33Å	1.36Å	Aromatic
C20	C19	sing	1.41Å	1.45Å	Aromatic
N22	C23	doub	1.33Å	1.36Å	Aromatic
C17	N18	sing	1.47Å	1.46Å
C17	CBD	sing	1.53Å	1.53Å
C19	N18	sing	1.38Å	1.47Å
C19	C24	doub	1.41Å	1.44Å	Aromatic
C23	C24	sing	1.42Å	1.37Å	Aromatic
C23	C28	sing	1.41Å	1.43Å	Aromatic
CBE	CBD	sing	1.53Å	1.53Å
CBE	CBF	sing	1.53Å	1.53Å
C24	C25	sing	1.40Å	1.42Å	Aromatic
CBS	CBY	doub	1.36Å	1.39Å	Aromatic
CBS	CBQ	sing	1.39Å	1.40Å	Aromatic
CBY	CBL	sing	1.41Å	1.43Å	Aromatic
C28	C27	doub	1.36Å	1.39Å	Aromatic
CBQ	CBP	doub	1.36Å	1.39Å	Aromatic
C25	C26	doub	1.36Å	1.40Å	Aromatic
CBF	NBG	sing	1.46Å	1.45Å
CBL	NBK	doub	1.33Å	1.36Å	Aromatic
CBL	CBM	sing	1.46Å	1.36Å	Aromatic
CBP	CBM	sing	1.40Å	1.43Å	Aromatic
NBK	CBI	sing	1.32Å	1.33Å	Aromatic
C27	C26	sing	1.40Å	1.41Å	Aromatic
CBM	NBN	doub	1.34Å	1.37Å	Aromatic
NBG	CBH	sing	1.35Å	1.46Å
CBI	CBH	sing	1.48Å	1.54Å
CBI	CBO	doub	1.40Å	1.40Å	Aromatic
NBN	CBO	sing	1.31Å	1.33Å	Aromatic
CBH	OBJ	doub	1.22Å	1.18Å
C17	H1	sing	1.09Å	1.10Å
C17	H2	sing	1.09Å	1.10Å
C26	H3	sing	1.08Å	1.08Å
C28	H4	sing	1.08Å	1.08Å
C25	H5	sing	1.08Å	1.08Å
C27	H6	sing	1.08Å	1.08Å
C29	H7	sing	1.08Å	1.08Å
C30	H8	sing	1.08Å	1.08Å
C31	H9	sing	1.08Å	1.08Å
C32	H10	sing	1.08Å	1.08Å
CBD	H11	sing	1.09Å	1.10Å
CBD	H12	sing	1.09Å	1.10Å
CBE	H13	sing	1.09Å	1.10Å
CBE	H14	sing	1.09Å	1.10Å
CBF	H15	sing	1.09Å	1.10Å
CBF	H16	sing	1.09Å	1.10Å
CBO	H17	sing	1.08Å	1.08Å
CBP	H18	sing	1.08Å	1.08Å
CBQ	H19	sing	1.08Å	1.08Å
CBS	H20	sing	1.08Å	1.08Å
CBY	H21	sing	1.08Å	1.08Å
N18	H22	sing	1.01Å	1.00Å
NBG	H23	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C31	C30	C29	118.5°	121.1°
C30	C31	C32	120.3°	120.9°
C31	C30	H8	120.7°	119.4°
C30	C31	H9	119.8°	119.6°
C30	C29	C21	121.3°	119.9°
C30	C29	H7	119.3°	120.0°
C29	C30	H8	120.7°	119.5°
C31	C32	C20	121.7°	119.7°
C32	C31	H9	119.9°	119.6°
C31	C32	H10	119.2°	120.1°
C29	C21	C20	120.6°	118.8°
C29	C21	N22	118.3°	120.4°
C21	C29	H7	119.4°	120.1°
C32	C20	C21	117.5°	119.6°
C32	C20	C19	124.1°	120.9°
C20	C32	H10	119.1°	120.2°
C20	C21	N22	121.1°	120.7°
C21	C20	C19	118.4°	119.4°
C21	N22	C23	122.3°	121.9°
C20	C19	N18	125.3°	121.2°
C20	C19	C24	118.2°	117.7°
N22	C23	C24	120.6°	120.8°
N22	C23	C28	118.1°	120.4°
N18	C17	CBD	111.2°	109.5°
C17	N18	C19	128.0°	111.0°
N18	C17	H1	109.0°	109.4°
N18	C17	H2	109.1°	109.5°
C17	N18	H22	104.7°	110.9°
C17	CBD	CBE	110.3°	109.5°
CBD	C17	H1	109.1°	109.4°
CBD	C17	H2	109.0°	109.5°
C17	CBD	H11	109.3°	109.5°
C17	CBD	H12	109.3°	109.4°
N18	C19	C24	116.5°	121.1°
C19	N18	H22	104.6°	111.0°
C19	C24	C23	119.3°	119.4°
C19	C24	C25	122.0°	120.9°
C24	C23	C28	121.3°	118.8°
C23	C24	C25	118.7°	119.7°
C23	C28	C27	119.7°	119.9°
C23	C28	H4	120.2°	120.1°
CBD	CBE	CBF	109.8°	109.5°
CBE	CBD	H11	109.3°	109.5°
CBE	CBD	H12	109.3°	109.5°
CBD	CBE	H13	109.4°	109.5°
CBD	CBE	H14	109.4°	109.5°
CBE	CBF	NBG	109.8°	109.5°
CBF	CBE	H13	109.4°	109.4°
CBF	CBE	H14	109.4°	109.5°
CBE	CBF	H15	109.4°	109.5°
CBE	CBF	H16	109.4°	109.4°
C24	C25	C26	120.4°	119.7°
C24	C25	H5	119.8°	120.1°
CBY	CBS	CBQ	120.4°	121.6°
CBS	CBY	CBL	119.4°	119.5°
CBY	CBS	H20	119.8°	119.2°
CBS	CBY	H21	120.3°	120.3°
CBS	CBQ	CBP	120.1°	121.7°
CBS	CBQ	H19	119.9°	119.2°
CBQ	CBS	H20	119.8°	119.2°
CBY	CBL	NBK	119.5°	121.9°
CBY	CBL	CBM	120.4°	118.9°
CBL	CBY	H21	120.3°	120.3°
C28	C27	C26	119.3°	121.1°
C27	C28	H4	120.1°	120.1°
C28	C27	H6	120.4°	119.5°
CBQ	CBP	CBM	119.6°	119.5°
CBQ	CBP	H18	120.2°	120.2°
CBP	CBQ	H19	120.0°	119.2°
C25	C26	C27	120.6°	120.9°
C25	C26	H3	119.7°	119.6°
C26	C25	H5	119.8°	120.2°
CBF	NBG	CBH	124.3°	120.0°
NBG	CBF	H15	109.4°	109.5°
NBG	CBF	H16	109.4°	109.5°
CBF	NBG	H23	117.8°	120.0°
NBK	CBL	CBM	120.1°	119.3°
CBL	NBK	CBI	119.6°	119.4°
CBL	CBM	CBP	120.0°	118.8°
CBL	CBM	NBN	120.1°	119.3°
CBP	CBM	NBN	119.9°	121.9°
CBM	CBP	H18	120.2°	120.2°
NBK	CBI	CBH	122.2°	119.4°
NBK	CBI	CBO	120.5°	121.2°
C27	C26	H3	119.7°	119.5°
C26	C27	H6	120.4°	119.4°
CBM	NBN	CBO	120.2°	119.6°
NBG	CBH	CBI	124.3°	120.0°
NBG	CBH	OBJ	117.6°	120.0°
CBH	NBG	H23	117.8°	120.0°
CBH	CBI	CBO	117.3°	119.4°
CBI	CBH	OBJ	118.1°	120.0°
CBI	CBO	NBN	119.5°	121.2°
CBI	CBO	H17	120.2°	119.4°
NBN	CBO	H17	120.3°	119.4°
H1	C17	H2	109.4°	109.5°
H11	CBD	H12	109.4°	109.5°
H13	CBE	H14	109.5°	109.5°
H15	CBF	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C31	C30	C29	H8	180.0°	179.8°
C30	C31	C32	H9	180.0°	179.7°
C31	C30	C29	C21	0.4°	0.0°
C30	C31	C32	C20	1.1°	0.6°
C31	C30	C29	H7	179.6°	179.9°
C30	C31	C32	H10	178.9°	179.9°
C29	C30	C31	C32	0.8°	0.3°
C30	C29	C21	H7	180.0°	180.0°
C30	C29	C21	C20	0.3°	0.0°
C30	C29	C21	N22	179.9°	180.0°
C29	C30	C31	H9	179.2°	180.0°
C31	C32	C20	H10	180.0°	179.3°
C31	C32	C20	C21	1.0°	0.6°
C31	C32	C20	C19	179.5°	179.7°
C32	C31	C30	H8	179.2°	179.9°
C29	C21	C20	C32	0.6°	0.3°
C29	C21	C20	N22	179.7°	180.0°
C29	C21	C20	C19	179.9°	180.0°
C29	C21	N22	C23	179.7°	180.0°
C21	C29	C30	H8	179.6°	179.8°
C32	C20	C21	C19	179.5°	179.7°
C32	C20	C21	N22	179.7°	179.7°
C32	C20	C19	N18	0.5°	0.3°
C32	C20	C19	C24	179.9°	179.7°
C20	C32	C31	H9	178.9°	179.7°
C20	C21	N22	C23	0.0°	0.0°
C21	C20	C19	N18	180.0°	180.0°
C21	C20	C19	C24	0.4°	0.0°
C20	C21	C29	H7	179.7°	180.0°
C21	C20	C32	H10	179.0°	179.9°
N22	C21	C20	C19	0.2°	0.0°
C21	N22	C23	C24	0.0°	0.0°
C21	N22	C23	C28	179.8°	180.0°
N22	C21	C29	H7	0.1°	0.0°
C20	C19	N18	C17	7.0°	84.6°
C20	C19	N18	C24	179.6°	180.0°
C20	C19	C24	C23	0.4°	0.0°
C20	C19	C24	C25	179.8°	180.0°
C19	C20	C32	H10	0.4°	0.4°
C20	C19	N18	H22	115.4°	39.3°
N22	C23	C24	C19	0.2°	0.0°
N22	C23	C24	C28	179.7°	180.0°
N22	C23	C24	C25	180.0°	180.0°
N22	C23	C28	C27	180.0°	180.0°
N22	C23	C28	H4	0.0°	0.0°
N18	C17	CBD	H1	120.3°	119.9°
N18	C17	CBD	H2	120.3°	120.1°
C17	N18	C19	H22	122.4°	123.9°
C17	N18	C19	C24	173.3°	95.4°
N18	C17	CBD	CBE	112.0°	180.0°
N18	C17	H1	H2	119.2°	120.0°
N18	C17	CBD	H11	127.8°	59.9°
N18	C17	CBD	H12	8.1°	60.1°
CBD	C17	N18	C19	139.3°	174.8°
C17	CBD	CBE	H11	120.1°	120.1°
C17	CBD	CBE	H12	120.2°	119.9°
C17	CBD	CBE	CBF	124.8°	179.9°
CBD	C17	H1	H2	119.2°	120.0°
C17	CBD	H11	H12	119.6°	119.9°
C17	CBD	CBE	H13	4.7°	60.0°
C17	CBD	CBE	H14	115.2°	60.0°
CBD	C17	N18	H22	98.3°	61.3°
N18	C19	C24	C23	180.0°	180.0°
N18	C19	C24	C25	0.1°	0.0°
C19	N18	C17	H1	100.4°	54.8°
C19	N18	C17	H2	19.0°	65.1°
C19	C24	C23	C25	179.8°	180.0°
C19	C24	C23	C28	179.5°	180.0°
C19	C24	C25	C26	179.6°	180.0°
C19	C24	C25	H5	0.4°	0.1°
C24	C19	N18	H22	64.2°	140.7°
C24	C23	C28	C27	0.3°	0.0°
C23	C24	C25	C26	0.2°	0.0°
C24	C23	C28	H4	179.7°	180.0°
C23	C24	C25	H5	179.7°	179.9°
C28	C23	C24	C25	0.3°	0.0°
C23	C28	C27	H4	180.0°	180.0°
C23	C28	C27	C26	0.2°	0.0°
C23	C28	C27	H6	179.8°	179.9°
CBD	CBE	CBF	H13	120.1°	120.0°
CBD	CBE	CBF	H14	120.0°	120.0°
CBD	CBE	CBF	NBG	111.8°	180.0°
CBE	CBD	C17	H1	8.2°	60.1°
CBE	CBD	C17	H2	127.7°	59.9°
CBE	CBD	H11	H12	119.6°	120.0°
CBD	CBE	H13	H14	119.8°	120.0°
CBD	CBE	CBF	H15	8.2°	60.0°
CBD	CBE	CBF	H16	128.1°	60.0°
CBE	CBF	NBG	H15	120.1°	120.0°
CBE	CBF	NBG	H16	120.0°	120.0°
CBE	CBF	NBG	CBH	140.5°	180.0°
CBF	CBE	CBD	H11	115.1°	60.0°
CBF	CBE	CBD	H12	4.7°	60.0°
CBF	CBE	H13	H14	119.9°	120.0°
CBE	CBF	H15	H16	119.8°	120.0°
CBE	CBF	NBG	H23	39.4°	0.0°
C24	C25	C26	H5	180.0°	179.9°
C24	C25	C26	C27	0.2°	0.0°
C24	C25	C26	H3	179.8°	180.0°
CBY	CBS	CBQ	H20	180.0°	179.9°
CBS	CBY	CBL	H21	180.0°	179.9°
CBY	CBS	CBQ	CBP	0.2°	0.1°
CBS	CBY	CBL	NBK	179.9°	179.9°
CBS	CBY	CBL	CBM	0.3°	0.1°
CBY	CBS	CBQ	H19	179.8°	180.0°
CBQ	CBS	CBY	CBL	0.4°	0.1°
CBS	CBQ	CBP	H19	180.0°	180.0°
CBS	CBQ	CBP	CBM	0.1°	0.1°
CBS	CBQ	CBP	H18	179.8°	180.0°
CBQ	CBS	CBY	H21	179.5°	180.0°
CBY	CBL	NBK	CBM	179.7°	180.0°
CBY	CBL	CBM	CBP	0.0°	0.0°
CBY	CBL	NBK	CBI	179.6°	180.0°
CBY	CBL	CBM	NBN	179.8°	179.7°
CBL	CBY	CBS	H20	179.6°	180.0°
C28	C27	C26	C25	0.2°	0.0°
C28	C27	C26	H6	180.0°	179.9°
C28	C27	C26	H3	179.8°	180.0°
CBQ	CBP	CBM	CBL	0.2°	0.0°
CBQ	CBP	CBM	H18	180.0°	179.9°
CBQ	CBP	CBM	NBN	179.9°	179.7°
CBP	CBQ	CBS	H20	179.8°	180.0°
C25	C26	C27	H3	180.0°	180.0°
C25	C26	C27	H6	179.8°	179.9°
CBF	NBG	CBH	H23	180.0°	180.0°
CBF	NBG	CBH	CBI	1.3°	180.0°
CBF	NBG	CBH	OBJ	179.5°	0.0°
NBG	CBF	CBE	H13	128.1°	60.0°
NBG	CBF	CBE	H14	8.2°	60.0°
NBG	CBF	H15	H16	119.9°	120.0°
NBK	CBL	CBM	CBP	179.8°	179.9°
NBK	CBL	CBM	NBN	0.1°	0.3°
CBL	NBK	CBI	CBH	178.7°	180.0°
CBL	NBK	CBI	CBO	0.6°	0.3°
NBK	CBL	CBY	H21	0.1°	0.1°
CBL	CBM	CBP	NBN	179.8°	179.7°
CBM	CBL	NBK	CBI	0.1°	0.0°
CBL	CBM	NBN	CBO	0.3°	0.3°
CBL	CBM	CBP	H18	179.7°	180.0°
CBM	CBL	CBY	H21	179.6°	179.9°
CBP	CBM	NBN	CBO	179.9°	180.0°
CBM	CBP	CBQ	H19	179.9°	180.0°
NBK	CBI	CBH	NBG	3.4°	0.2°
NBK	CBI	CBH	CBO	178.2°	179.7°
NBK	CBI	CBO	NBN	1.0°	0.3°
NBK	CBI	CBH	OBJ	178.4°	179.7°
NBK	CBI	CBO	H17	179.0°	179.7°
C26	C27	C28	H4	179.8°	180.0°
C27	C26	C25	H5	179.8°	179.9°
CBM	NBN	CBO	CBI	0.8°	0.0°
CBM	NBN	CBO	H17	179.2°	180.0°
NBN	CBM	CBP	H18	0.1°	0.3°
NBG	CBH	CBI	OBJ	178.2°	179.9°
NBG	CBH	CBI	CBO	174.8°	180.0°
CBH	NBG	CBF	H15	99.4°	60.0°
CBH	NBG	CBF	H16	20.5°	60.1°
CBH	CBI	CBO	NBN	179.2°	180.0°
CBH	CBI	CBO	H17	0.8°	0.0°
CBI	CBH	NBG	H23	178.7°	0.0°
CBI	CBO	NBN	H17	180.0°	180.0°
CBO	CBI	CBH	OBJ	3.5°	0.1°
OBJ	CBH	NBG	H23	0.5°	179.9°
H1	C17	CBD	H11	111.9°	60.0°
H1	C17	CBD	H12	128.4°	180.0°
H1	C17	N18	H22	22.0°	178.8°
H2	C17	CBD	H11	7.5°	180.0°
H2	C17	CBD	H12	112.2°	60.0°
H2	C17	N18	H22	141.5°	58.8°
H3	C26	C25	H5	0.2°	0.1°
H3	C26	C27	H6	0.2°	0.0°
H4	C28	C27	H6	0.2°	0.1°
H7	C29	C30	H8	0.4°	0.3°
H8	C30	C31	H9	0.8°	0.2°
H9	C31	C32	H10	1.1°	0.4°
H11	CBD	CBE	H13	124.9°	179.9°
H11	CBD	CBE	H14	5.0°	60.0°
H12	CBD	CBE	H13	115.4°	59.9°
H12	CBD	CBE	H14	124.7°	180.0°
H13	CBE	CBF	H15	111.8°	180.0°
H13	CBE	CBF	H16	8.0°	60.0°
H14	CBE	CBF	H15	128.2°	60.1°
H14	CBE	CBF	H16	111.9°	180.0°
H15	CBF	NBG	H23	80.6°	120.0°
H16	CBF	NBG	H23	159.5°	119.9°
H18	CBP	CBQ	H19	0.2°	0.1°
H19	CBQ	CBS	H20	0.2°	0.1°
H20	CBS	CBY	H21	0.5°	0.2°

Release date:	2026-06-03
Definition date:	2023-10-25
Last modified:	2026-05-29
Release status:	REL
Processing site:	PDBJ
Derived from:	8WO6