DQH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.40Å	1.45Å	Aromatic
C2	O30	sing	1.36Å	1.35Å
C3	C4	doub	1.40Å	1.46Å	Aromatic
C3	C9	sing	1.47Å	1.47Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	O12	sing	1.35Å	1.39Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	O29	sing	1.36Å	1.36Å
C9	C10	sing	1.52Å	1.53Å
C9	O13	doub	1.21Å	1.26Å
C10	C11	sing	1.54Å	1.53Å
C10	O27	sing	1.43Å	1.41Å
C10	H10	sing	1.09Å	1.12Å
C11	C14	sing	1.51Å	1.53Å
C11	O12	sing	1.42Å	1.48Å
C11	H11	sing	1.09Å	1.12Å
C14	C15	doub	1.38Å	1.42Å	Aromatic
C14	C19	sing	1.38Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.42Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.39Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	sing	1.39Å	1.42Å	Aromatic
C17	O24	sing	1.36Å	1.38Å
C18	C19	doub	1.39Å	1.40Å	Aromatic
C18	O23	sing	1.36Å	1.38Å
C19	H19	sing	1.08Å	1.10Å
O23	H23	sing	0.97Å	0.95Å
O24	H24	sing	0.97Å	0.95Å
O27	H27	sing	0.97Å	0.95Å
O29	H29	sing	0.97Å	0.95Å
O30	H30	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.9°	119.8°
C2	C1	H1	120.6°	120.1°
C1	C2	C3	121.5°	119.6°
C1	C2	O30	118.1°	120.2°
C6	C1	H1	120.6°	120.1°
C1	C6	C5	122.1°	120.8°
C1	C6	O29	117.5°	119.6°
C3	C2	O30	120.4°	120.2°
C2	C3	C4	116.7°	120.7°
C2	C3	C9	124.1°	120.0°
C2	O30	H30	118.1°	106.8°
C4	C3	C9	119.2°	119.3°
C3	C4	C5	121.3°	118.6°
C3	C4	O12	121.2°	122.8°
C3	C9	C10	117.9°	115.2°
C3	C9	O13	122.2°	122.4°
C5	C4	O12	117.5°	118.6°
C4	C5	C6	119.6°	120.5°
C4	C5	H5	120.2°	119.7°
C4	O12	C11	115.6°	111.3°
C6	C5	H5	120.2°	119.8°
C5	C6	O29	120.4°	119.6°
C6	O29	H29	117.5°	106.8°
C10	C9	O13	120.0°	122.4°
C9	C10	C11	110.9°	106.0°
C9	C10	O27	110.9°	110.1°
C9	C10	H10	107.1°	110.1°
C11	C10	O27	113.3°	110.2°
C11	C10	H10	107.2°	110.1°
C10	C11	C14	121.5°	109.4°
C10	C11	O12	111.2°	109.9°
C10	C11	H11	99.5°	109.4°
O27	C10	H10	107.2°	110.2°
C10	O27	H27	110.9°	106.8°
C14	C11	O12	111.7°	109.3°
C14	C11	H11	98.8°	109.4°
C11	C14	C15	121.4°	120.0°
C11	C14	C19	120.9°	119.9°
O12	C11	H11	112.5°	109.4°
C15	C14	C19	117.7°	120.1°
C14	C15	C16	122.0°	120.2°
C14	C15	H15	119.0°	119.9°
C14	C19	C18	120.8°	120.0°
C14	C19	H19	119.6°	120.0°
C16	C15	H15	119.0°	119.9°
C15	C16	C17	119.0°	120.0°
C15	C16	H16	120.5°	120.0°
C17	C16	H16	120.5°	120.0°
C16	C17	C18	119.9°	119.9°
C16	C17	O24	122.8°	120.1°
C18	C17	O24	117.3°	120.1°
C17	C18	C19	120.7°	119.9°
C17	C18	O23	119.5°	120.1°
C17	O24	H24	122.8°	106.8°
C19	C18	O23	119.8°	120.1°
C18	C19	H19	119.6°	120.0°
C18	O23	H23	119.8°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	O30	179.4°	179.9°
C1	C2	C3	C4	1.0°	1.8°
C1	C2	C3	C9	179.4°	177.6°
C2	C1	C6	C5	0.2°	0.5°
C2	C1	C6	O29	179.8°	179.5°
C1	C2	O30	H30	180.0°	90.1°
C6	C1	C2	C3	0.4°	0.5°
C6	C1	C2	O30	179.8°	179.6°
C1	C6	C5	C4	0.2°	0.2°
C1	C6	C5	O29	180.0°	180.0°
C1	C6	C5	H5	179.8°	179.8°
C1	C6	O29	H29	180.0°	90.0°
H1	C1	C2	C3	179.6°	179.5°
H1	C1	C2	O30	0.2°	0.4°
H1	C1	C6	C5	179.8°	179.5°
H1	C1	C6	O29	0.2°	0.5°
C2	C3	C4	C9	179.6°	179.4°
C2	C3	C4	C5	1.1°	2.1°
C2	C3	C4	O12	178.8°	177.8°
C2	C3	C9	C10	178.9°	173.6°
C2	C3	C9	O13	0.3°	6.4°
C3	C2	O30	H30	0.6°	90.0°
O30	C2	C3	C4	179.6°	178.3°
O30	C2	C3	C9	0.0°	2.3°
C3	C4	C5	O12	179.9°	179.9°
C3	C4	C5	C6	0.5°	1.1°
C3	C4	C5	H5	179.5°	178.9°
C4	C3	C9	C10	1.5°	7.0°
C4	C3	C9	O13	179.3°	173.0°
C3	C4	O12	C11	25.8°	31.1°
C9	C3	C4	C5	179.3°	177.3°
C9	C3	C4	O12	0.8°	2.8°
C3	C9	C10	O13	179.2°	179.9°
C3	C9	C10	C11	28.2°	35.4°
C3	C9	C10	O27	155.0°	154.6°
C3	C9	C10	H10	88.4°	83.7°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	O29	179.8°	179.8°
C5	C4	O12	C11	154.1°	149.1°
O12	C4	C5	C6	179.4°	178.8°
O12	C4	C5	H5	0.6°	1.2°
C4	O12	C11	C10	53.3°	62.9°
C4	O12	C11	C14	167.4°	177.1°
C4	O12	C11	H11	57.3°	57.3°
C5	C6	O29	H29	0.0°	90.0°
H5	C5	C6	O29	0.2°	0.2°
C9	C10	C11	O27	125.4°	119.2°
C9	C10	C11	H10	116.6°	119.1°
C9	C10	O27	H10	116.6°	121.7°
C9	C10	C11	C14	172.1°	175.5°
C9	C10	C11	O12	53.2°	64.4°
C9	C10	C11	H11	65.6°	55.7°
C9	C10	O27	H27	180.0°	61.7°
O13	C9	C10	C11	152.5°	144.5°
O13	C9	C10	O27	25.8°	25.3°
O13	C9	C10	H10	90.9°	96.4°
C11	C10	O27	H10	118.0°	121.7°
C10	C11	C14	O12	134.6°	120.4°
C10	C11	C14	H11	106.9°	119.8°
C10	C11	O12	H11	110.6°	120.1°
C10	C11	C14	C15	135.2°	90.1°
C10	C11	C14	C19	47.3°	90.3°
C11	C10	O27	H27	54.6°	178.4°
O27	C10	C11	C14	46.6°	56.4°
O27	C10	C11	O12	178.6°	176.4°
O27	C10	C11	H11	59.9°	63.5°
H10	C10	C11	C14	71.3°	65.3°
H10	C10	C11	O12	63.4°	54.7°
H10	C10	C11	H11	177.8°	174.8°
H10	C10	O27	H27	63.4°	59.9°
C14	C11	O12	H11	110.0°	119.8°
C11	C14	C15	C19	177.6°	179.6°
C11	C14	C15	C16	177.2°	180.0°
C11	C14	C15	H15	2.8°	0.1°
C11	C14	C19	C18	177.6°	179.8°
C11	C14	C19	H19	2.5°	0.3°
O12	C11	C14	C15	0.6°	30.3°
O12	C11	C14	C19	178.1°	149.3°
H11	C11	C14	C15	117.9°	150.1°
H11	C11	C14	C19	59.6°	29.5°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.3°	0.1°
C14	C15	C16	H16	179.7°	179.9°
C15	C14	C19	C18	0.0°	0.6°
C15	C14	C19	H19	180.0°	180.0°
C19	C14	C15	C16	0.3°	0.4°
C19	C14	C15	H15	179.7°	179.7°
C14	C19	C18	C17	0.4°	0.5°
C14	C19	C18	H19	180.0°	179.5°
C14	C19	C18	O23	179.9°	179.7°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.1°
C15	C16	C17	O24	179.7°	180.0°
H15	C15	C16	C17	179.7°	180.0°
H15	C15	C16	H16	0.3°	0.0°
C16	C17	C18	O24	179.8°	180.0°
C16	C17	C18	C19	0.4°	0.3°
C16	C17	C18	O23	179.8°	180.0°
C16	C17	O24	H24	180.0°	90.0°
H16	C16	C17	C18	179.9°	180.0°
H16	C16	C17	O24	0.3°	0.0°
C17	C18	C19	O23	179.8°	179.8°
C17	C18	C19	H19	179.6°	180.0°
C17	C18	O23	H23	0.2°	90.0°
C18	C17	O24	H24	0.2°	90.0°
O24	C17	C18	C19	179.4°	179.8°
O24	C17	C18	O23	0.4°	0.0°
C19	C18	O23	H23	180.0°	89.7°
O23	C18	C19	H19	0.1°	0.3°

Definition date:	2001-10-30
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	1GP5