HSI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C60	C56	sing	1.53Å	1.55Å
C60	H601	sing	1.09Å	1.10Å
C60	H602	sing	1.09Å	1.10Å
C60	H603	sing	1.09Å	1.10Å
C56	C52	sing	1.53Å	1.55Å
C56	H561	sing	1.09Å	1.10Å
C56	H562	sing	1.09Å	1.10Å
C52	C48	sing	1.53Å	1.55Å
C52	H521	sing	1.09Å	1.10Å
C52	H522	sing	1.09Å	1.10Å
C48	C44	sing	1.53Å	1.55Å
C48	H481	sing	1.09Å	1.10Å
C48	H482	sing	1.09Å	1.10Å
C44	C40	sing	1.53Å	1.55Å
C44	H441	sing	1.09Å	1.10Å
C44	H442	sing	1.09Å	1.10Å
C40	C9	sing	1.53Å	1.56Å
C40	H401	sing	1.09Å	1.10Å
C40	H402	sing	1.09Å	1.10Å
C9	C11	sing	1.51Å	1.52Å
C9	C5	sing	1.53Å	1.56Å
C9	H9	sing	1.09Å	1.10Å
C5	C3	sing	1.51Å	1.51Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C3	O1	sing	1.34Å	1.34Å
C3	O4	doub	1.21Å	1.22Å
O1	HO1	sing	0.97Å	0.95Å
C11	O12	doub	1.21Å	1.22Å
C11	C13	sing	1.47Å	1.52Å
C13	C21	sing	1.40Å	1.40Å	Aromatic
C13	C14	doub	1.40Å	1.40Å	Aromatic
C14	C16	sing	1.36Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C16	C18	doub	1.40Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C18	C19	sing	1.40Å	1.40Å	Aromatic
C18	C25	sing	1.43Å	1.45Å
C25	C26	trip	1.17Å	1.20Å
C26	C27	sing	1.43Å	1.44Å
C27	C35	sing	1.40Å	1.40Å	Aromatic
C27	C28	doub	1.40Å	1.40Å	Aromatic
C28	C30	sing	1.38Å	1.40Å	Aromatic
C28	H28	sing	1.08Å	1.08Å
C30	C32	doub	1.39Å	1.40Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C32	C33	sing	1.38Å	1.40Å	Aromatic
C32	CL1	sing	1.74Å	1.75Å
C33	C35	doub	1.38Å	1.40Å	Aromatic
C33	H33	sing	1.08Å	1.08Å
C35	H35	sing	1.08Å	1.08Å
C19	C21	doub	1.36Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C56	C60	H601	109.5°	109.5°
C56	C60	H602	109.5°	109.5°
C56	C60	H603	109.4°	109.5°
C60	C56	C52	111.3°	109.5°
C60	C56	H561	108.9°	109.4°
C60	C56	H562	108.4°	109.5°
H601	C60	H602	109.4°	109.4°
H601	C60	H603	109.5°	109.5°
H602	C60	H603	109.5°	109.4°
C52	C56	H561	108.9°	109.5°
C52	C56	H562	108.4°	109.5°
C56	C52	C48	111.3°	109.5°
C56	C52	H521	108.8°	109.4°
C56	C52	H522	108.4°	109.5°
H561	C56	H562	111.0°	109.5°
C48	C52	H521	108.8°	109.5°
C48	C52	H522	108.4°	109.4°
C52	C48	C44	111.3°	109.4°
C52	C48	H481	108.9°	109.5°
C52	C48	H482	108.4°	109.4°
H521	C52	H522	111.0°	109.5°
C44	C48	H481	108.9°	109.5°
C44	C48	H482	108.4°	109.5°
C48	C44	C40	111.4°	109.4°
C48	C44	H441	108.8°	109.5°
C48	C44	H442	108.4°	109.5°
H481	C48	H482	110.9°	109.5°
C40	C44	H441	108.8°	109.5°
C40	C44	H442	108.4°	109.4°
C44	C40	C9	113.3°	109.5°
C44	C40	H401	108.2°	109.5°
C44	C40	H402	107.4°	109.4°
H441	C44	H442	111.0°	109.5°
C9	C40	H401	108.2°	109.5°
C9	C40	H402	107.3°	109.4°
C40	C9	C11	109.5°	109.5°
C40	C9	C5	110.0°	109.5°
C40	C9	H9	109.6°	109.4°
H401	C40	H402	112.5°	109.5°
C11	C9	C5	111.0°	109.5°
C11	C9	H9	108.6°	109.4°
C9	C11	O12	116.9°	120.0°
C9	C11	C13	125.3°	120.0°
C5	C9	H9	108.1°	109.5°
C9	C5	C3	111.0°	109.5°
C9	C5	H51	109.0°	109.5°
C9	C5	H52	108.6°	109.4°
C3	C5	H51	109.0°	109.5°
C3	C5	H52	108.6°	109.5°
C5	C3	O1	115.7°	120.0°
C5	C3	O4	121.5°	120.0°
H51	C5	H52	110.7°	109.5°
O1	C3	O4	122.8°	120.0°
C3	O1	HO1	109.5°	116.9°
O12	C11	C13	117.8°	120.0°
C11	C13	C21	123.5°	120.0°
C11	C13	C14	118.4°	120.0°
C21	C13	C14	118.1°	120.0°
C13	C21	C19	120.9°	120.0°
C13	C21	H21	119.5°	120.0°
C13	C14	C16	121.3°	120.0°
C13	C14	H14	119.4°	120.0°
C16	C14	H14	119.4°	120.0°
C14	C16	C18	120.1°	120.0°
C14	C16	H16	120.0°	120.0°
C18	C16	H16	119.9°	119.9°
C16	C18	C19	119.3°	120.0°
C16	C18	C25	120.1°	120.0°
C19	C18	C25	120.6°	120.0°
C18	C19	C21	120.4°	120.0°
C18	C19	H19	119.8°	120.0°
C18	C25	C26	179.3°	179.9°
C25	C26	C27	179.6°	179.9°
C26	C27	C35	120.0°	120.1°
C26	C27	C28	120.0°	120.2°
C35	C27	C28	120.0°	119.6°
C27	C35	C33	120.0°	119.9°
C27	C35	H35	120.0°	120.0°
C27	C28	C30	120.0°	119.9°
C27	C28	H28	120.0°	120.0°
C30	C28	H28	120.0°	120.1°
C28	C30	C32	120.0°	120.1°
C28	C30	H30	120.0°	119.9°
C32	C30	H30	120.0°	120.0°
C30	C32	C33	120.0°	120.3°
C30	C32	CL1	120.0°	119.8°
C33	C32	CL1	120.0°	119.8°
C32	C33	C35	120.0°	120.1°
C32	C33	H33	120.0°	119.9°
C35	C33	H33	120.0°	119.9°
C33	C35	H35	120.0°	120.1°
C21	C19	H19	119.8°	120.0°
C19	C21	H21	119.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C56	C60	H601	H602	120.0°	120.0°
C56	C60	H601	H603	120.0°	120.1°
C56	C60	H602	H603	120.0°	120.1°
C60	C56	C52	H561	120.0°	119.9°
C60	C56	C52	H562	119.2°	120.0°
C60	C56	H561	H562	119.2°	120.0°
C60	C56	C52	C48	129.6°	180.0°
C60	C56	C52	H521	110.4°	60.0°
C60	C56	C52	H522	10.4°	60.0°
H601	C60	H602	H603	120.0°	120.0°
H601	C60	C56	C52	138.9°	60.1°
H601	C60	C56	H561	101.1°	180.0°
H601	C60	C56	H562	19.7°	60.0°
H602	C60	C56	C52	101.2°	180.0°
H602	C60	C56	H561	18.8°	60.0°
H602	C60	C56	H562	139.6°	60.0°
H603	C60	C56	C52	18.9°	60.0°
H603	C60	C56	H561	138.9°	60.0°
H603	C60	C56	H562	100.3°	180.0°
C52	C56	H561	H562	119.3°	120.0°
C56	C52	C48	H521	120.0°	119.9°
C56	C52	C48	H522	119.2°	120.0°
C56	C52	H521	H522	119.3°	120.0°
C56	C52	C48	C44	173.3°	180.0°
C56	C52	C48	H481	53.3°	60.0°
C56	C52	C48	H482	67.5°	60.0°
H561	C56	C52	C48	9.6°	60.0°
H561	C56	C52	H521	129.6°	180.0°
H561	C56	C52	H522	109.6°	60.0°
H562	C56	C52	C48	111.2°	60.0°
H562	C56	C52	H521	8.8°	60.0°
H562	C56	C52	H522	129.6°	180.0°
C48	C52	H521	H522	119.2°	120.0°
C52	C48	C44	H481	120.0°	120.0°
C52	C48	C44	H482	119.2°	119.9°
C52	C48	H481	H482	119.2°	120.0°
C52	C48	C44	C40	117.2°	180.0°
C52	C48	C44	H441	2.9°	60.0°
C52	C48	C44	H442	123.7°	60.1°
H521	C52	C48	C44	66.7°	60.0°
H521	C52	C48	H481	173.3°	179.9°
H521	C52	C48	H482	52.5°	59.9°
H522	C52	C48	C44	54.1°	60.1°
H522	C52	C48	H481	65.9°	60.0°
H522	C52	C48	H482	173.3°	180.0°
C44	C48	H481	H482	119.2°	120.0°
C48	C44	C40	H441	120.0°	120.0°
C48	C44	C40	H442	119.2°	119.9°
C48	C44	H441	H442	119.2°	120.0°
C48	C44	C40	C9	100.3°	175.0°
C48	C44	C40	H401	139.7°	65.0°
C48	C44	C40	H402	18.0°	55.0°
H481	C48	C44	C40	122.8°	60.0°
H481	C48	C44	H441	117.1°	180.0°
H481	C48	C44	H442	3.6°	60.0°
H482	C48	C44	C40	2.0°	60.1°
H482	C48	C44	H441	122.1°	60.0°
H482	C48	C44	H442	117.1°	180.0°
C40	C44	H441	H442	119.2°	120.0°
C44	C40	C9	H401	120.0°	120.0°
C44	C40	C9	H402	118.3°	120.0°
C44	C40	H401	H402	118.5°	120.0°
C44	C40	C9	C11	140.8°	65.4°
C44	C40	C9	C5	96.9°	174.6°
C44	C40	C9	H9	21.8°	54.6°
H441	C44	C40	C9	19.7°	55.0°
H441	C44	C40	H401	100.3°	175.0°
H441	C44	C40	H402	138.0°	65.0°
H442	C44	C40	C9	140.5°	65.1°
H442	C44	C40	H401	20.5°	54.9°
H442	C44	C40	H402	101.2°	175.0°
C9	C40	H401	H402	118.4°	120.0°
C40	C9	C11	C5	121.7°	120.1°
C40	C9	C11	H9	119.7°	119.9°
C40	C9	C5	H9	119.6°	120.0°
C40	C9	C5	C3	151.8°	67.2°
C40	C9	C5	H51	88.2°	172.8°
C40	C9	C5	H52	32.4°	52.8°
C40	C9	C11	O12	106.8°	30.1°
C40	C9	C11	C13	73.8°	150.0°
H401	C40	C9	C11	20.8°	54.6°
H401	C40	C9	C5	143.1°	65.4°
H401	C40	C9	H9	98.2°	174.6°
H402	C40	C9	C11	100.8°	174.7°
H402	C40	C9	C5	21.5°	54.6°
H402	C40	C9	H9	140.1°	65.4°
C11	C9	C5	H9	119.0°	120.0°
C11	C9	C5	C3	86.8°	172.8°
C11	C9	C5	H51	33.2°	52.7°
C11	C9	C5	H52	153.8°	67.3°
C9	C11	O12	C13	179.5°	180.0°
C9	C11	C13	C21	160.0°	180.0°
C9	C11	C13	C14	20.2°	0.3°
C9	C5	C3	H51	120.0°	120.1°
C9	C5	C3	H52	119.4°	119.9°
C9	C5	H51	H52	119.4°	119.9°
C9	C5	C3	O1	62.8°	176.2°
C9	C5	C3	O4	117.0°	3.7°
C5	C9	C11	O12	131.5°	90.0°
C5	C9	C11	C13	47.9°	90.0°
H9	C9	C5	C3	32.1°	52.8°
H9	C9	C5	H51	152.1°	67.2°
H9	C9	C5	H52	87.2°	172.8°
H9	C9	C11	O12	12.9°	150.0°
H9	C9	C11	C13	166.5°	30.0°
C3	C5	H51	H52	119.4°	120.0°
C5	C3	O1	O4	179.7°	179.9°
C5	C3	O1	HO1	179.8°	180.0°
H51	C5	C3	O1	57.2°	56.1°
H51	C5	C3	O4	123.0°	123.8°
H52	C5	C3	O1	177.9°	63.9°
H52	C5	C3	O4	2.4°	116.2°
O4	C3	O1	HO1	0.0°	0.0°
O12	C11	C13	C21	19.5°	0.0°
O12	C11	C13	C14	160.4°	179.8°
C11	C13	C21	C14	179.9°	179.7°
C11	C13	C14	C16	179.4°	180.0°
C11	C13	C14	H14	0.5°	0.0°
C11	C13	C21	C19	179.2°	179.8°
C11	C13	C21	H21	0.9°	0.1°
C21	C13	C14	C16	0.4°	0.3°
C21	C13	C14	H14	179.6°	179.8°
C13	C21	C19	C18	0.5°	0.5°
C13	C21	C19	H21	180.0°	179.7°
C13	C21	C19	H19	179.5°	179.7°
C13	C14	C16	H14	180.0°	180.0°
C13	C14	C16	C18	0.1°	0.0°
C13	C14	C16	H16	179.9°	179.9°
C14	C13	C21	C19	0.7°	0.5°
C14	C13	C21	H21	179.3°	179.8°
C14	C16	C18	H16	180.0°	179.9°
C14	C16	C18	C19	0.3°	0.0°
C14	C16	C18	C25	180.0°	180.0°
H14	C14	C16	C18	179.9°	180.0°
H14	C14	C16	H16	0.1°	0.1°
C16	C18	C19	C25	179.7°	180.0°
C16	C18	C25	C26	143.9°	173.4°
C16	C18	C19	C21	0.0°	0.2°
C16	C18	C19	H19	179.9°	180.0°
H16	C16	C18	C19	179.7°	179.9°
H16	C16	C18	C25	0.0°	0.1°
C19	C18	C25	C26	36.4°	6.6°
C18	C19	C21	H19	180.0°	179.8°
C18	C19	C21	H21	179.5°	179.8°
C18	C25	C26	C27	177.9°	180.0°
C25	C18	C19	C21	179.7°	179.8°
C25	C18	C19	H19	0.3°	0.0°
C25	C26	C27	C35	100.2°	173.3°
C25	C26	C27	C28	79.7°	7.0°
C26	C27	C35	C28	180.0°	179.7°
C26	C27	C28	C30	179.9°	180.0°
C26	C27	C28	H28	0.1°	0.1°
C26	C27	C35	C33	179.9°	179.8°
C26	C27	C35	H35	0.1°	0.0°
C35	C27	C28	C30	0.0°	0.3°
C35	C27	C28	H28	180.0°	179.8°
C27	C35	C33	C32	0.0°	0.5°
C27	C35	C33	H35	180.0°	179.8°
C27	C35	C33	H33	180.0°	179.7°
C27	C28	C30	H28	180.0°	179.9°
C27	C28	C30	C32	0.0°	0.1°
C27	C28	C30	H30	180.0°	180.0°
C28	C27	C35	C33	0.0°	0.5°
C28	C27	C35	H35	180.0°	179.7°
C28	C30	C32	H30	180.0°	179.9°
C28	C30	C32	C33	0.1°	0.1°
C28	C30	C32	CL1	180.0°	179.9°
H28	C28	C30	C32	180.0°	180.0°
H28	C28	C30	H30	0.0°	0.1°
C30	C32	C33	CL1	179.9°	180.0°
C30	C32	C33	C35	0.0°	0.3°
C30	C32	C33	H33	180.0°	180.0°
H30	C30	C32	C33	180.0°	180.0°
H30	C30	C32	CL1	0.0°	0.0°
C32	C33	C35	H33	180.0°	179.7°
C32	C33	C35	H35	180.0°	179.7°
CL1	C32	C33	C35	180.0°	179.7°
CL1	C32	C33	H33	0.0°	0.0°
H33	C33	C35	H35	0.0°	0.0°
H19	C19	C21	H21	0.5°	0.0°

Definition date:	2007-05-23
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB