HWB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O09	C08	sing	1.36Å	1.40Å
C08	C07	doub	1.38Å	1.45Å	Aromatic
C08	C10	sing	1.41Å	1.41Å	Aromatic
C07	C06	sing	1.41Å	1.47Å	Aromatic
O05	C04	sing	1.36Å	1.41Å
O20	C19	sing	1.36Å	1.41Å
C21	C19	doub	1.38Å	1.40Å	Aromatic
C21	C14	sing	1.40Å	1.40Å	Aromatic
C10	C14	sing	1.48Å	1.54Å
C10	O11	doub	1.21Å	1.30Å	Aromatic
C06	C04	doub	1.41Å	1.45Å	Aromatic
C06	C12	sing	1.42Å	1.37Å	Aromatic
C19	C17	sing	1.39Å	1.40Å	Aromatic
C04	C03	sing	1.37Å	1.41Å	Aromatic
C14	C15	doub	1.40Å	1.39Å	Aromatic
O11	C12	sing	1.22Å	1.33Å	Aromatic
C17	O18	sing	1.36Å	1.37Å
C17	C16	doub	1.39Å	1.38Å	Aromatic
C12	C13	doub	1.40Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C03	C02	doub	1.40Å	1.41Å	Aromatic
C13	C02	sing	1.38Å	1.38Å	Aromatic
C02	O01	sing	1.36Å	1.40Å
O01	H1	sing	0.97Å	0.95Å
C03	H2	sing	1.08Å	1.08Å
O05	H3	sing	0.97Å	0.95Å
C07	H4	sing	1.08Å	1.08Å
O09	H5	sing	0.97Å	0.95Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
O18	H9	sing	0.97Å	0.95Å
O20	H10	sing	0.97Å	0.95Å
C21	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O09	C08	C07	118.7°	121.1°
O09	C08	C10	123.3°	121.1°
C08	O09	H5	109.5°	114.0°
C07	C08	C10	118.0°	117.8°
C08	C07	C06	119.2°	115.6°
C08	C07	H4	120.4°	122.2°
C08	C10	C14	131.1°	118.6°
C08	C10	O11	118.8°	122.8°
C07	C06	C04	125.4°	121.6°
C07	C06	C12	115.7°	118.2°
C06	C07	H4	120.4°	122.2°
O05	C04	C06	123.5°	120.2°
O05	C04	C03	117.9°	120.2°
C04	O05	H3	109.5°	114.0°
O20	C19	C21	121.4°	120.0°
O20	C19	C17	118.3°	120.0°
C19	O20	H10	109.5°	114.0°
C19	C21	C14	119.9°	119.9°
C21	C19	C17	120.2°	120.0°
C19	C21	H11	120.1°	120.1°
C21	C14	C10	129.7°	120.1°
C21	C14	C15	117.2°	119.9°
C14	C21	H11	120.1°	120.1°
C14	C10	O11	110.0°	118.6°
C10	C14	C15	113.1°	120.1°
C10	O11	C12	126.0°	125.0°
C04	C06	C12	118.9°	120.2°
C06	C04	C03	118.6°	119.6°
C06	C12	O11	122.3°	120.6°
C06	C12	C13	122.1°	118.8°
C19	C17	O18	122.5°	120.0°
C19	C17	C16	121.3°	120.1°
C04	C03	C02	120.9°	120.6°
C04	C03	H2	119.5°	119.7°
C14	C15	C16	124.8°	120.0°
C14	C15	H7	117.6°	120.1°
O11	C12	C13	115.6°	120.6°
O18	C17	C16	115.9°	119.9°
C17	O18	H9	109.5°	113.9°
C17	C16	C15	116.4°	120.1°
C17	C16	H8	121.8°	119.9°
C12	C13	C02	119.2°	119.8°
C12	C13	H6	120.4°	120.1°
C16	C15	H7	117.6°	119.9°
C15	C16	H8	121.8°	119.9°
C03	C02	C13	120.3°	121.0°
C03	C02	O01	122.4°	119.5°
C02	C03	H2	119.6°	119.7°
C13	C02	O01	117.4°	119.5°
C02	C13	H6	120.4°	120.1°
C02	O01	H1	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O09	C08	C07	C10	179.6°	180.0°
O09	C08	C07	C06	179.9°	180.0°
O09	C08	C10	C14	1.8°	0.0°
O09	C08	C10	O11	178.9°	180.0°
O09	C08	C07	H4	0.1°	0.0°
C08	C07	C06	H4	180.0°	180.0°
C07	C08	C10	C14	178.6°	180.0°
C07	C08	C10	O11	1.6°	0.1°
C08	C07	C06	C04	179.9°	179.9°
C08	C07	C06	C12	0.3°	0.0°
C07	C08	O09	H5	180.0°	90.1°
C10	C08	C07	C06	0.5°	0.0°
C08	C10	C14	C21	21.0°	89.8°
C08	C10	C14	O11	177.2°	180.0°
C08	C10	C14	C15	156.5°	90.5°
C08	C10	O11	C12	1.9°	0.0°
C10	C08	C07	H4	179.5°	180.0°
C10	C08	O09	H5	0.4°	90.0°
C07	C06	C04	O05	0.6°	0.0°
C07	C06	C04	C12	179.6°	179.9°
C07	C06	C04	C03	180.0°	179.9°
C07	C06	C12	O11	0.1°	0.0°
C07	C06	C12	C13	179.5°	179.7°
O05	C04	C06	C03	179.4°	179.9°
O05	C04	C06	C12	179.7°	179.9°
O05	C04	C03	C02	180.0°	179.9°
O05	C04	C03	H2	0.0°	0.0°
O20	C19	C21	C17	175.8°	179.7°
O20	C19	C21	C14	179.9°	179.7°
O20	C19	C17	O18	5.1°	0.0°
O20	C19	C17	C16	178.3°	180.0°
O20	C19	C21	H11	0.1°	0.3°
C19	C21	C14	H11	180.0°	179.5°
C19	C21	C14	C10	177.7°	179.7°
C19	C21	C14	C15	0.3°	0.5°
C21	C19	C17	O18	178.9°	179.7°
C21	C19	C17	C16	5.8°	0.3°
C21	C19	O20	H10	180.0°	89.8°
C21	C14	C10	C15	177.5°	179.8°
C21	C14	C10	O11	161.7°	90.2°
C14	C21	C19	C17	4.3°	0.6°
C21	C14	C15	C16	3.8°	0.2°
C21	C14	C15	H7	176.2°	179.7°
C14	C10	O11	C12	179.5°	180.0°
C10	C14	C15	C16	178.4°	179.9°
C10	C14	C15	H7	1.7°	0.0°
C10	C14	C21	H11	2.3°	0.2°
C10	O11	C12	C06	1.1°	0.0°
O11	C10	C14	C15	20.7°	89.5°
C10	O11	C12	C13	179.4°	179.7°
C04	C06	C12	O11	179.7°	180.0°
C04	C06	C12	C13	0.2°	0.2°
C06	C04	C03	C02	0.5°	0.0°
C06	C04	C03	H2	179.5°	180.0°
C06	C04	O05	H3	180.0°	90.0°
C04	C06	C07	H4	0.1°	0.1°
C12	C06	C04	C03	0.3°	0.0°
C06	C12	O11	C13	179.5°	179.8°
C06	C12	C13	C02	0.6°	0.4°
C12	C06	C07	H4	179.7°	180.0°
C06	C12	C13	H6	179.4°	180.0°
C19	C17	O18	C16	173.5°	180.0°
C19	C17	C16	C15	2.4°	0.0°
C19	C17	C16	H8	177.5°	179.9°
C19	C17	O18	H9	180.0°	90.0°
C17	C19	O20	H10	4.1°	89.9°
C17	C19	C21	H11	175.7°	179.9°
C04	C03	C02	H2	180.0°	179.9°
C04	C03	C02	C13	0.1°	0.2°
C04	C03	C02	O01	179.6°	180.0°
C03	C04	O05	H3	0.6°	90.0°
C14	C15	C16	C17	2.4°	0.1°
C14	C15	C16	H7	180.0°	179.9°
C14	C15	C16	H8	177.6°	180.0°
C15	C14	C21	H11	179.7°	180.0°
O11	C12	C13	C02	179.8°	179.8°
O11	C12	C13	H6	0.2°	0.3°
O18	C17	C16	C15	176.0°	180.0°
O18	C17	C16	H8	4.0°	0.1°
C17	C16	C15	H8	180.0°	179.9°
C17	C16	C15	H7	177.6°	180.0°
C16	C17	O18	H9	6.5°	90.0°
C12	C13	C02	C03	0.4°	0.4°
C12	C13	C02	H6	180.0°	179.5°
C12	C13	C02	O01	179.8°	179.8°
C03	C02	C13	O01	179.8°	179.8°
C03	C02	O01	H1	180.0°	90.0°
C03	C02	C13	H6	179.6°	180.0°
C13	C02	O01	H1	0.2°	90.2°
C13	C02	C03	H2	179.9°	179.7°
O01	C02	C03	H2	0.4°	0.1°
O01	C02	C13	H6	0.2°	0.3°
H7	C15	C16	H8	2.4°	0.1°

Release date:	2019-12-25
Definition date:	2018-12-29
Last modified:	2019-12-20
Release status:	REL
Processing site:	EBI
Derived from:	6QCH