DH2

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	1.47Å	Aromatic
C3	C9	sing	1.47Å	1.46Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	O12	sing	1.35Å	1.39Å
C5	C6	doub	1.39Å	1.41Å	Aromatic
C5	HB	sing	1.08Å	1.10Å
C6	O29	sing	1.36Å	1.37Å
C9	C10	sing	1.52Å	1.53Å
C9	O13	doub	1.21Å	1.26Å
C10	C11	sing	1.54Å	1.52Å
C10	O27	sing	1.43Å	1.41Å
C10	HD	sing	1.09Å	1.11Å
C11	C14	sing	1.51Å	1.52Å
C11	O12	sing	1.42Å	1.49Å
C11	H11	sing	1.09Å	1.11Å
C14	C15	doub	1.38Å	1.41Å	Aromatic
C14	C19	sing	1.38Å	1.41Å	Aromatic
C15	C16	sing	1.38Å	1.42Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	sing	1.39Å	1.43Å	Aromatic
C17	O24	sing	1.36Å	1.38Å
C18	C19	doub	1.39Å	1.41Å	Aromatic
C18	O23	sing	1.36Å	1.39Å
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	HC	sing	0.97Å	0.95Å
O30	HA	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.1°	119.8°
C2	C1	H1	120.4°	120.1°
C1	C2	C3	121.5°	119.6°
C1	C2	O30	117.8°	120.2°
C6	C1	H1	120.4°	120.1°
C1	C6	C5	122.1°	120.7°
C1	C6	O29	117.2°	119.7°
C3	C2	O30	120.7°	120.2°
C2	C3	C4	116.8°	120.6°
C2	C3	C9	123.7°	120.0°
C2	O30	HA	117.8°	106.8°
C4	C3	C9	119.4°	119.4°
C3	C4	C5	121.0°	118.7°
C3	C4	O12	121.9°	122.8°
C3	C9	C10	118.0°	115.1°
C3	C9	O13	122.5°	122.4°
C5	C4	O12	117.1°	118.5°
C4	C5	C6	119.5°	120.5°
C4	C5	HB	120.2°	119.8°
C4	O12	C11	116.9°	111.3°
C6	C5	HB	120.3°	119.7°
C5	C6	O29	120.7°	119.6°
C6	O29	HC	117.2°	106.8°
C10	C9	O13	119.5°	122.4°
C9	C10	C11	113.3°	106.0°
C9	C10	O27	111.7°	110.1°
C9	C10	HD	105.9°	110.1°
C11	C10	O27	113.4°	110.2°
C11	C10	HD	105.9°	110.2°
C10	C11	C14	116.3°	109.3°
C10	C11	O12	113.0°	109.9°
C10	C11	H11	105.1°	109.4°
O27	C10	HD	105.9°	110.2°
C10	O27	H27	111.7°	106.8°
C14	C11	O12	111.1°	109.3°
C14	C11	H11	105.1°	109.4°
C11	C14	C15	121.0°	119.9°
C11	C14	C19	120.7°	119.9°
O12	C11	H11	105.1°	109.4°
C15	C14	C19	118.3°	120.1°
C14	C15	C16	122.1°	120.1°
C14	C15	H15	119.0°	119.9°
C14	C19	C18	120.5°	120.0°
C14	C19	H19	119.7°	119.9°
C16	C15	H15	119.0°	119.9°
C15	C16	C17	118.9°	120.0°
C15	C16	H16	120.6°	120.0°
C17	C16	H16	120.6°	120.0°
C16	C17	C18	119.8°	119.9°
C16	C17	O24	122.3°	120.1°
C18	C17	O24	117.9°	120.1°
C17	C18	C19	120.4°	119.9°
C17	C18	O23	120.0°	120.1°
C17	O24	H24	122.3°	106.8°
C19	C18	O23	119.5°	120.1°
C18	C19	H19	119.7°	120.1°
C18	O23	H23	119.5°	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	179.2°	180.0°
C1	C2	C3	C4	1.6°	1.7°
C1	C2	C3	C9	178.8°	177.6°
C2	C1	C6	C5	0.5°	0.6°
C2	C1	C6	O29	179.5°	179.4°
C1	C2	O30	HA	180.0°	90.0°
C6	C1	C2	C3	0.7°	0.4°
C6	C1	C2	O30	179.9°	179.6°
C1	C6	C5	C4	0.7°	0.3°
C1	C6	C5	O29	180.0°	180.0°
C1	C6	C5	HB	179.3°	179.8°
C1	C6	O29	HC	180.0°	90.0°
H1	C1	C2	C3	179.3°	179.7°
H1	C1	C2	O30	0.1°	0.4°
H1	C1	C6	C5	179.5°	179.3°
H1	C1	C6	O29	0.5°	0.6°
C2	C3	C4	C9	179.7°	179.3°
C2	C3	C4	C5	1.4°	2.0°
C2	C3	C4	O12	178.6°	177.9°
C2	C3	C9	C10	178.3°	173.7°
C2	C3	C9	O13	0.3°	6.4°
C3	C2	O30	HA	0.8°	90.0°
O30	C2	C3	C4	179.3°	178.3°
O30	C2	C3	C9	0.4°	2.4°
C3	C4	C5	O12	179.9°	179.9°
C3	C4	C5	C6	0.3°	1.0°
C3	C4	C5	HB	179.8°	178.9°
C4	C3	C9	C10	2.0°	7.0°
C4	C3	C9	O13	179.4°	172.9°
C3	C4	O12	C11	21.0°	31.1°
C9	C3	C4	C5	179.0°	177.3°
C9	C3	C4	O12	1.1°	2.8°
C3	C9	C10	O13	178.6°	179.9°
C3	C9	C10	C11	25.9°	35.5°
C3	C9	C10	O27	155.4°	154.6°
C3	C9	C10	HD	89.8°	83.7°
C4	C5	C6	HB	180.0°	179.9°
C4	C5	C6	O29	179.3°	179.7°
C5	C4	O12	C11	158.9°	149.0°
O12	C4	C5	C6	179.7°	178.8°
O12	C4	C5	HB	0.3°	1.2°
C4	O12	C11	C10	44.9°	62.9°
C4	O12	C11	C14	177.7°	177.1°
C4	O12	C11	H11	69.1°	57.3°
C5	C6	O29	HC	0.1°	90.1°
HB	C5	C6	O29	0.7°	0.2°
C9	C10	C11	O27	128.6°	119.1°
C9	C10	C11	HD	115.7°	119.1°
C9	C10	O27	HD	114.9°	121.6°
C9	C10	C11	C14	176.7°	175.5°
C9	C10	C11	O12	46.5°	64.5°
C9	C10	C11	H11	67.5°	55.7°
C9	C10	O27	H27	180.0°	61.7°
O13	C9	C10	C11	155.5°	144.4°
O13	C9	C10	O27	26.0°	25.2°
O13	C9	C10	HD	88.8°	96.5°
C11	C10	O27	HD	115.7°	121.8°
C10	C11	C14	O12	131.1°	120.4°
C10	C11	C14	H11	115.7°	119.8°
C10	C11	O12	H11	114.0°	120.2°
C10	C11	C14	C15	83.7°	90.0°
C10	C11	C14	C19	95.6°	90.3°
C11	C10	O27	H27	50.5°	178.3°
O27	C10	C11	C14	54.6°	56.4°
O27	C10	C11	O12	175.2°	176.4°
O27	C10	C11	H11	61.1°	63.3°
HD	C10	C11	C14	61.1°	65.4°
HD	C10	C11	O12	69.2°	54.6°
HD	C10	C11	H11	176.8°	174.8°
HD	C10	O27	H27	65.1°	59.9°
C14	C11	O12	H11	113.1°	119.8°
C11	C14	C15	C19	179.3°	179.7°
C11	C14	C15	C16	179.1°	180.0°
C11	C14	C15	H15	1.0°	0.1°
C11	C14	C19	C18	179.3°	179.8°
C11	C14	C19	H19	0.7°	0.3°
O12	C11	C14	C15	145.2°	149.6°
O12	C11	C14	C19	35.6°	30.1°
H11	C11	C14	C15	32.0°	29.8°
H11	C11	C14	C19	148.7°	149.9°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.1°
C14	C15	C16	H16	179.8°	179.9°
C15	C14	C19	C18	0.0°	0.6°
C15	C14	C19	H19	180.0°	179.9°
C19	C14	C15	C16	0.2°	0.3°
C19	C14	C15	H15	179.7°	179.7°
C14	C19	C18	C17	0.2°	0.5°
C14	C19	C18	H19	180.0°	179.5°
C14	C19	C18	O23	179.9°	179.8°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	O24	179.7°	179.9°
H15	C15	C16	C17	179.8°	180.0°
H15	C15	C16	H16	0.2°	0.0°
C16	C17	C18	O24	179.8°	179.9°
C16	C17	C18	C19	0.3°	0.2°
C16	C17	C18	O23	179.9°	179.9°
C16	C17	O24	H24	180.0°	90.0°
H16	C16	C17	C18	179.9°	180.0°
H16	C16	C17	O24	0.3°	0.1°
C17	C18	C19	O23	179.9°	179.7°
C17	C18	C19	H19	179.8°	180.0°
C17	C18	O23	H23	0.1°	90.0°
C18	C17	O24	H24	0.2°	90.0°
O24	C17	C18	C19	179.5°	179.7°
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