IBP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	1.51Å	1.52Å
C1	O1	sing	1.34Å	1.30Å
C1	O2	doub	1.21Å	1.22Å
C2	C3	sing	1.53Å	1.53Å
C2	C11	sing	1.51Å	1.52Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.53Å
C3	C5	sing	1.53Å	1.51Å
C3	H31	sing	1.09Å	1.11Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C4	H43	sing	1.09Å	1.12Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.12Å
C5	H53	sing	1.09Å	1.12Å
C6	C7	sing	1.53Å	1.53Å
C6	C8	sing	1.51Å	1.55Å
C6	H61	sing	1.09Å	1.12Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C7	H73	sing	1.09Å	1.12Å
C8	C9	doub	1.38Å	1.41Å	Aromatic
C8	C13	sing	1.38Å	1.42Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
C9	H91	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.42Å	Aromatic
C10	H101	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.41Å	Aromatic
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	H121	sing	1.08Å	1.10Å
C13	H131	sing	1.08Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	O1	114.4°	120.0°
C6	C1	O2	123.6°	120.0°
C1	C6	C7	111.1°	109.5°
C1	C6	C8	109.0°	109.5°
C1	C6	H61	110.1°	109.4°
O1	C1	O2	122.0°	120.0°
C1	O1	HO1	114.4°	120.0°
C3	C2	C11	115.0°	109.5°
C3	C2	H21	110.2°	109.4°
C3	C2	H22	110.2°	109.5°
C2	C3	C4	110.1°	109.5°
C2	C3	C5	111.1°	109.5°
C2	C3	H31	107.8°	109.5°
C11	C2	H21	110.2°	109.5°
C11	C2	H22	110.2°	109.5°
C2	C11	C10	120.9°	120.0°
C2	C11	C12	121.8°	120.0°
H21	C2	H22	100.0°	109.4°
C4	C3	C5	109.4°	109.5°
C4	C3	H31	109.6°	109.4°
C3	C4	H41	110.2°	109.5°
C3	C4	H42	112.0°	109.5°
C3	C4	H43	112.0°	109.5°
C5	C3	H31	108.7°	109.5°
C3	C5	H51	111.1°	109.5°
C3	C5	H52	111.6°	109.5°
C3	C5	H53	111.6°	109.5°
H41	C4	H42	112.0°	109.4°
H41	C4	H43	112.0°	109.4°
H42	C4	H43	98.4°	109.5°
H51	C5	H52	111.7°	109.5°
H51	C5	H53	111.6°	109.4°
H52	C5	H53	98.7°	109.4°
C7	C6	C8	113.2°	109.5°
C7	C6	H61	105.5°	109.5°
C6	C7	H71	111.1°	109.4°
C6	C7	H72	111.7°	109.5°
C6	C7	H73	111.6°	109.5°
C8	C6	H61	107.8°	109.5°
C6	C8	C9	120.1°	120.0°
C6	C8	C13	122.7°	120.0°
H71	C7	H72	111.6°	109.5°
H71	C7	H73	111.6°	109.5°
H72	C7	H73	98.8°	109.5°
C9	C8	C13	117.2°	120.0°
C8	C9	C10	121.3°	120.0°
C8	C9	H91	119.3°	120.0°
C8	C13	C12	121.5°	120.0°
C8	C13	H131	119.4°	120.0°
C10	C9	H91	119.5°	120.0°
C9	C10	C11	121.5°	120.0°
C9	C10	H101	119.1°	120.0°
C11	C10	H101	119.4°	120.0°
C10	C11	C12	117.3°	120.0°
C11	C12	C13	121.2°	120.0°
C11	C12	H121	119.1°	120.0°
C13	C12	H121	119.6°	120.0°
C12	C13	H131	119.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	O1	O2	178.9°	179.9°
C1	C6	C7	C8	123.0°	120.0°
C1	C6	C7	H61	119.3°	120.0°
C1	C6	C8	H61	119.5°	120.0°
C1	C6	C7	H71	180.0°	60.0°
C1	C6	C7	H72	54.7°	180.0°
C1	C6	C7	H73	54.8°	60.0°
C1	C6	C8	C9	102.0°	120.0°
C1	C6	C8	C13	78.7°	60.1°
C6	C1	O1	HO1	180.0°	180.0°
O1	C1	C6	C7	138.3°	60.0°
O1	C1	C6	C8	96.2°	180.0°
O1	C1	C6	H61	21.8°	60.0°
O2	C1	C6	C7	40.5°	120.1°
O2	C1	C6	C8	84.9°	0.0°
O2	C1	C6	H61	157.0°	120.0°
O2	C1	O1	HO1	1.1°	0.1°
C3	C2	C11	H21	125.3°	120.0°
C3	C2	C11	H22	125.3°	120.0°
C3	C2	H21	H22	116.0°	120.0°
C2	C3	C4	C5	122.4°	120.0°
C2	C3	C4	H31	118.5°	120.0°
C2	C3	C5	H31	118.5°	120.0°
C2	C3	C4	H41	180.0°	180.0°
C2	C3	C4	H42	54.7°	60.0°
C2	C3	C4	H43	54.7°	60.0°
C2	C3	C5	H51	180.0°	60.0°
C2	C3	C5	H52	54.7°	60.0°
C2	C3	C5	H53	54.7°	180.0°
C3	C2	C11	C10	102.4°	90.0°
C3	C2	C11	C12	77.6°	90.3°
C11	C2	H21	H22	116.0°	120.0°
C11	C2	C3	C4	150.3°	180.0°
C11	C2	C3	C5	88.3°	60.0°
C11	C2	C3	H31	30.7°	60.0°
C2	C11	C10	C9	179.8°	180.0°
C2	C11	C10	C12	180.0°	179.7°
C2	C11	C10	H101	0.1°	0.0°
C2	C11	C12	C13	179.8°	179.8°
C2	C11	C12	H121	0.1°	0.3°
H21	C2	C3	C4	25.1°	60.0°
H21	C2	C3	C5	146.4°	60.0°
H21	C2	C3	H31	94.5°	180.0°
H21	C2	C11	C10	132.3°	30.0°
H21	C2	C11	C12	47.7°	149.7°
H22	C2	C3	C4	84.3°	60.0°
H22	C2	C3	C5	37.0°	180.0°
H22	C2	C3	H31	156.1°	60.0°
H22	C2	C11	C10	22.9°	150.0°
H22	C2	C11	C12	157.1°	29.7°
C4	C3	C5	H31	119.7°	119.9°
C3	C4	H41	H42	125.3°	120.0°
C3	C4	H41	H43	125.3°	120.0°
C3	C4	H42	H43	117.9°	120.0°
C4	C3	C5	H51	58.1°	60.0°
C4	C3	C5	H52	176.5°	180.0°
C4	C3	C5	H53	67.1°	60.0°
C5	C3	C4	H41	57.6°	60.0°
C5	C3	C4	H42	67.7°	180.0°
C5	C3	C4	H43	177.1°	60.0°
C3	C5	H51	H52	125.3°	120.0°
C3	C5	H51	H53	125.2°	120.0°
C3	C5	H52	H53	117.4°	120.1°
H31	C3	C4	H41	61.5°	60.0°
H31	C3	C4	H42	173.2°	60.0°
H31	C3	C4	H43	63.8°	180.0°
H31	C3	C5	H51	61.5°	179.9°
H31	C3	C5	H52	63.8°	60.1°
H31	C3	C5	H53	173.2°	60.0°
H41	C4	H42	H43	117.8°	120.0°
H51	C5	H52	H53	117.5°	120.0°
C7	C6	C8	H61	116.3°	120.0°
C6	C7	H71	H72	125.3°	120.0°
C6	C7	H71	H73	125.3°	120.0°
C6	C7	H72	H73	117.6°	120.0°
C7	C6	C8	C9	133.8°	119.9°
C7	C6	C8	C13	45.4°	60.0°
C8	C6	C7	H71	57.0°	60.0°
C8	C6	C7	H72	177.8°	60.0°
C8	C6	C7	H73	68.3°	180.0°
C6	C8	C9	C13	179.3°	179.9°
C6	C8	C9	C10	179.3°	179.9°
C6	C8	C9	H91	0.7°	0.0°
C6	C8	C13	C12	179.3°	179.8°
C6	C8	C13	H131	0.6°	0.1°
H61	C6	C7	H71	60.7°	180.0°
H61	C6	C7	H72	64.6°	60.0°
H61	C6	C7	H73	174.1°	60.0°
H61	C6	C8	C9	17.5°	0.1°
H61	C6	C8	C13	161.8°	180.0°
H71	C7	H72	H73	117.5°	120.0°
C8	C9	C10	H91	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H101	180.0°	180.0°
C9	C8	C13	C12	0.0°	0.3°
C9	C8	C13	H131	179.9°	180.0°
C13	C8	C9	C10	0.0°	0.0°
C13	C8	C9	H91	180.0°	180.0°
C8	C13	C12	C11	0.0°	0.5°
C8	C13	C12	H131	179.9°	179.8°
C8	C13	C12	H121	180.0°	180.0°
C9	C10	C11	H101	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.3°
H91	C9	C10	C11	179.9°	179.9°
H91	C9	C10	H101	0.1°	0.1°
C10	C11	C12	C13	0.1°	0.6°
C10	C11	C12	H121	179.9°	180.0°
H101	C10	C11	C12	179.9°	179.7°
C11	C12	C13	H121	180.0°	179.5°
C11	C12	C13	H131	179.9°	179.7°
H121	C12	C13	H131	0.1°	0.2°

Definition date:	2000-04-10
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1EQG