5B9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O21	C17	doub	1.22Å	1.22Å
O20	C17	sing	1.35Å	1.34Å
C17	C14	sing	1.47Å	1.52Å
C14	C16	doub	1.40Å	1.41Å	Aromatic
C14	C13	sing	1.40Å	1.42Å	Aromatic
C11	C7	doub	1.36Å	1.40Å	Aromatic
C11	C6	sing	1.39Å	1.40Å	Aromatic
C7	C3	sing	1.41Å	1.41Å	Aromatic
C16	C19	sing	1.38Å	1.41Å	Aromatic
O10	C13	sing	1.36Å	1.41Å
O10	C5	sing	1.43Å	1.45Å
C6	C2	doub	1.36Å	1.41Å	Aromatic
C3	C8	sing	1.41Å	1.42Å	Aromatic
C3	C1	doub	1.42Å	1.42Å	Aromatic
C8	C12	doub	1.36Å	1.40Å	Aromatic
C13	C15	doub	1.39Å	1.42Å	Aromatic
C2	C1	sing	1.41Å	1.42Å	Aromatic
C2	C5	sing	1.51Å	1.55Å
C1	C4	sing	1.41Å	1.42Å	Aromatic
C12	C9	sing	1.39Å	1.40Å	Aromatic
C19	C18	doub	1.38Å	1.40Å	Aromatic
C4	C9	doub	1.36Å	1.41Å	Aromatic
C15	C18	sing	1.38Å	1.41Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
C19	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
O20	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C17	O20	119.8°	120.0°
O21	C17	C14	120.3°	120.0°
O20	C17	C14	119.9°	120.0°
C17	O20	H14	109.5°	116.9°
C17	C14	C16	118.1°	120.2°
C17	C14	C13	121.7°	120.2°
C16	C14	C13	120.1°	119.6°
C14	C16	C19	120.1°	119.9°
C14	C16	H4	119.9°	120.1°
C14	C13	O10	119.2°	120.2°
C14	C13	C15	119.0°	119.7°
C7	C11	C6	119.6°	121.0°
C11	C7	C3	120.1°	119.7°
C7	C11	H1	120.2°	119.5°
C11	C7	H11	120.0°	120.2°
C11	C6	C2	121.4°	121.0°
C6	C11	H1	120.2°	119.5°
C11	C6	H10	119.3°	119.5°
C7	C3	C8	118.8°	121.3°
C7	C3	C1	120.3°	119.3°
C3	C7	H11	119.9°	120.1°
C16	C19	C18	120.1°	120.3°
C19	C16	H4	120.0°	120.0°
C16	C19	H6	120.0°	119.8°
C13	O10	C5	125.5°	117.0°
O10	C13	C15	121.7°	120.1°
O10	C5	C2	115.3°	109.5°
O10	C5	H8	108.0°	109.4°
O10	C5	H9	108.0°	109.5°
C6	C2	C1	119.1°	119.6°
C6	C2	C5	118.2°	120.2°
C2	C6	H10	119.3°	119.5°
C8	C3	C1	120.8°	119.3°
C3	C8	C12	119.5°	119.7°
C3	C8	H12	120.3°	120.2°
C3	C1	C2	119.3°	119.4°
C3	C1	C4	118.1°	119.3°
C8	C12	C9	120.7°	121.0°
C8	C12	H2	119.7°	119.5°
C12	C8	H12	120.2°	120.2°
C13	C15	C18	120.4°	120.1°
C13	C15	H3	119.8°	120.0°
C1	C2	C5	122.7°	120.2°
C2	C1	C4	122.5°	121.3°
C2	C5	H8	108.0°	109.5°
C2	C5	H9	108.0°	109.5°
C1	C4	C9	121.0°	119.6°
C1	C4	H7	119.5°	120.2°
C12	C9	C4	119.8°	121.0°
C9	C12	H2	119.7°	119.5°
C12	C9	H13	120.1°	119.5°
C19	C18	C15	120.3°	120.4°
C19	C18	H5	119.9°	119.8°
C18	C19	H6	120.0°	119.9°
C9	C4	H7	119.5°	120.2°
C4	C9	H13	120.1°	119.5°
C18	C15	H3	119.8°	119.9°
C15	C18	H5	119.9°	119.8°
H8	C5	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C17	O20	C14	179.4°	180.0°
O21	C17	C14	C16	148.1°	180.0°
O21	C17	C14	C13	31.2°	0.0°
O21	C17	O20	H14	0.0°	0.0°
O20	C17	C14	C16	31.3°	0.0°
O20	C17	C14	C13	149.4°	180.0°
C17	C14	C16	C13	179.3°	180.0°
C17	C14	C16	C19	179.2°	180.0°
C17	C14	C13	O10	1.2°	0.3°
C17	C14	C13	C15	178.3°	180.0°
C17	C14	C16	H4	0.8°	0.0°
C14	C17	O20	H14	179.4°	180.0°
C14	C16	C19	H4	180.0°	180.0°
C16	C14	C13	O10	179.5°	179.7°
C16	C14	C13	C15	1.0°	0.0°
C14	C16	C19	C18	0.1°	0.0°
C14	C16	C19	H6	179.9°	180.0°
C13	C14	C16	C19	0.1°	0.0°
C14	C13	O10	C15	179.5°	179.7°
C14	C13	O10	C5	139.6°	179.7°
C14	C13	C15	C18	1.7°	0.0°
C14	C13	C15	H3	178.3°	180.0°
C13	C14	C16	H4	179.9°	180.0°
C7	C11	C6	H1	180.0°	179.7°
C11	C7	C3	H11	180.0°	179.6°
C7	C11	C6	C2	3.7°	0.3°
C11	C7	C3	C8	179.6°	180.0°
C11	C7	C3	C1	3.4°	0.1°
C7	C11	C6	H10	176.3°	180.0°
C6	C11	C7	C3	3.9°	0.4°
C11	C6	C2	H10	180.0°	179.7°
C11	C6	C2	C1	2.9°	0.0°
C11	C6	C2	C5	178.2°	180.0°
C6	C11	C7	H11	176.1°	180.0°
C7	C3	C8	C1	177.0°	179.9°
C7	C3	C8	C12	178.7°	179.9°
C7	C3	C1	C2	2.6°	0.2°
C7	C3	C1	C4	177.3°	179.9°
C3	C7	C11	H1	176.1°	180.0°
C7	C3	C8	H12	1.3°	0.1°
C16	C19	C18	H6	180.0°	180.0°
C16	C19	C18	C15	0.5°	0.0°
C16	C19	C18	H5	179.5°	180.0°
C13	O10	C5	C2	149.3°	180.0°
O10	C13	C15	C18	178.9°	179.7°
O10	C13	C15	H3	1.1°	0.3°
C13	O10	C5	H8	89.8°	60.0°
C13	O10	C5	H9	28.4°	60.0°
O10	C5	C2	C6	106.8°	0.0°
C5	O10	C13	C15	41.0°	0.0°
O10	C5	C2	C1	72.1°	180.0°
O10	C5	C2	H8	120.8°	120.0°
O10	C5	C2	H9	120.9°	120.0°
O10	C5	H8	H9	117.3°	120.0°
C6	C2	C1	C3	2.3°	0.3°
C6	C2	C1	C5	178.9°	180.0°
C6	C2	C1	C4	177.5°	180.0°
C2	C6	C11	H1	176.3°	180.0°
C6	C2	C5	H8	14.0°	120.0°
C6	C2	C5	H9	132.3°	120.0°
C3	C8	C12	H12	180.0°	180.0°
C8	C3	C1	C2	179.5°	179.7°
C8	C3	C1	C4	0.3°	0.0°
C3	C8	C12	C9	2.5°	0.2°
C3	C8	C12	H2	177.5°	179.6°
C8	C3	C7	H11	0.4°	0.4°
C1	C3	C8	C12	1.7°	0.0°
C3	C1	C2	C4	179.8°	179.7°
C3	C1	C2	C5	178.8°	179.7°
C3	C1	C4	C9	0.3°	0.3°
C3	C1	C4	H7	179.7°	179.8°
C1	C3	C7	H11	176.6°	179.7°
C1	C3	C8	H12	178.3°	180.0°
C8	C12	C9	H2	180.0°	179.4°
C8	C12	C9	C4	1.9°	0.6°
C8	C12	C9	H13	178.2°	180.0°
C13	C15	C18	C19	1.5°	0.1°
C13	C15	C18	H3	180.0°	180.0°
C13	C15	C18	H5	178.6°	180.0°
C2	C1	C4	C9	179.9°	180.0°
C2	C1	C4	H7	0.1°	0.1°
C1	C2	C5	H8	167.1°	60.0°
C1	C2	C5	H9	48.8°	60.0°
C1	C2	C6	H10	177.1°	179.7°
C5	C2	C1	C4	1.4°	0.0°
C2	C5	H8	H9	117.4°	120.0°
C5	C2	C6	H10	1.9°	0.3°
C1	C4	C9	C12	0.5°	0.6°
C1	C4	C9	H7	180.0°	179.9°
C1	C4	C9	H13	179.5°	180.0°
C12	C9	C4	H13	180.0°	179.4°
C12	C9	C4	H7	179.5°	179.5°
C9	C12	C8	H12	177.6°	179.7°
C19	C18	C15	H5	180.0°	180.0°
C19	C18	C15	H3	178.5°	180.0°
C18	C19	C16	H4	179.9°	180.0°
C4	C9	C12	H2	178.1°	180.0°
C15	C18	C19	H6	179.4°	180.0°
H1	C11	C6	H10	3.7°	0.3°
H1	C11	C7	H11	3.9°	0.3°
H2	C12	C8	H12	2.5°	0.4°
H2	C12	C9	H13	1.9°	0.7°
H3	C15	C18	H5	1.4°	0.0°
H4	C16	C19	H6	0.1°	0.0°
H5	C18	C19	H6	0.5°	0.0°
H7	C4	C9	H13	0.5°	0.1°

Release date:	2015-09-30
Definition date:	2015-09-01
Last modified:	2015-09-25
Release status:	REL
Processing site:	EBI
Derived from:	5DIQ