32F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O21	C20	doub	1.21Å	1.34Å
C20	O22	sing	1.34Å	1.21Å
C20	C18	sing	1.51Å	1.51Å
C18	O2	sing	1.43Å	1.44Å
C8	N11	sing	1.37Å	1.35Å
C8	N9	doub	1.31Å	1.37Å
C8	C5	sing	1.48Å	1.46Å
N11	C10	sing	1.35Å	1.34Å
C10	O19	doub	1.22Å	1.25Å
C10	C12	sing	1.47Å	1.51Å
C12	C17	sing	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.41Å	1.48Å	Aromatic
C17	C16	doub	1.38Å	1.41Å	Aromatic
C16	C15	sing	1.39Å	1.40Å	Aromatic
C15	C14	doub	1.37Å	1.40Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C13	N9	sing	1.35Å	1.35Å
C6	C4	sing	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.40Å	1.38Å	Aromatic
C4	C1	doub	1.39Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
C1	O2	sing	1.36Å	1.37Å
C2	C3	doub	1.38Å	1.37Å	Aromatic
C3	C5	sing	1.40Å	1.40Å	Aromatic
O22	H22	sing	0.97Å	0.95Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
N11	H11	sing	0.97Å	1.00Å
C17	H17	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C20	O22	119.2°	120.0°
O21	C20	C18	120.9°	120.0°
O22	C20	C18	119.9°	120.0°
C20	O22	H22	109.5°	117.0°
C20	C18	O2	106.7°	109.5°
C20	C18	H181	110.2°	109.5°
C20	C18	H182	110.2°	109.5°
C18	O2	C1	120.9°	117.0°
O2	C18	H181	110.2°	109.4°
O2	C18	H182	110.2°	109.5°
N11	C8	N9	124.2°	123.0°
N11	C8	C5	118.2°	118.5°
C8	N11	C10	120.9°	120.4°
C8	N11	H11	119.6°	119.8°
N9	C8	C5	117.3°	118.5°
C8	N9	C13	120.8°	121.6°
C8	C5	C6	120.9°	120.1°
C8	C5	C3	118.8°	120.1°
N11	C10	O19	120.2°	121.3°
N11	C10	C12	118.3°	117.5°
C10	N11	H11	119.6°	119.8°
O19	C10	C12	121.5°	121.2°
C10	C12	C17	123.8°	121.9°
C10	C12	C13	117.3°	118.2°
C17	C12	C13	119.0°	119.9°
C12	C17	C16	120.8°	119.5°
C12	C17	H17	119.6°	120.3°
C12	C13	C14	119.2°	119.3°
C12	C13	N9	118.4°	119.2°
C17	C16	C15	119.5°	120.6°
C16	C17	H17	119.6°	120.3°
C17	C16	H16	120.2°	119.7°
C16	C15	C14	122.0°	121.0°
C15	C16	H16	120.3°	119.7°
C16	C15	H15	119.0°	119.5°
C15	C14	C13	119.5°	119.8°
C14	C15	H15	119.0°	119.5°
C15	C14	H14	120.2°	120.2°
C14	C13	N9	122.4°	121.5°
C13	C14	H14	120.2°	120.1°
C4	C6	C5	119.7°	120.0°
C6	C4	C1	119.8°	120.1°
C4	C6	H6	120.2°	120.0°
C6	C4	H4	120.1°	120.0°
C6	C5	C3	120.2°	119.8°
C5	C6	H6	120.1°	120.0°
C4	C1	C2	120.0°	120.2°
C4	C1	O2	123.5°	119.9°
C1	C4	H4	120.1°	120.0°
C2	C1	O2	116.5°	119.8°
C1	C2	C3	120.3°	120.1°
C1	C2	H2	119.9°	120.0°
C2	C3	C5	120.0°	119.9°
C3	C2	H2	119.9°	119.9°
C2	C3	H3	120.0°	120.0°
C5	C3	H3	120.0°	120.1°
H181	C18	H182	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C20	O22	C18	179.5°	180.0°
O21	C20	C18	O2	1.9°	0.0°
O21	C20	O22	H22	0.0°	0.0°
O21	C20	C18	H181	121.4°	119.9°
O21	C20	C18	H182	117.7°	120.0°
O22	C20	C18	O2	178.7°	180.0°
O22	C20	C18	H181	59.1°	60.1°
O22	C20	C18	H182	61.7°	60.0°
C20	C18	O2	H181	119.6°	120.0°
C20	C18	O2	H182	119.6°	120.0°
C20	C18	O2	C1	106.6°	180.0°
C18	C20	O22	H22	179.5°	180.0°
C20	C18	H181	H182	121.3°	120.0°
C18	O2	C1	C4	25.0°	0.1°
C18	O2	C1	C2	155.0°	180.0°
O2	C18	H181	H182	121.3°	120.0°
N11	C8	N9	C5	174.2°	179.7°
C8	N11	C10	H11	180.0°	180.0°
C8	N11	C10	O19	177.3°	180.0°
C8	N11	C10	C12	5.1°	0.0°
N11	C8	N9	C13	3.9°	0.0°
N11	C8	C5	C6	169.8°	0.2°
N11	C8	C5	C3	14.3°	180.0°
N9	C8	N11	C10	5.4°	0.0°
C8	N9	C13	C12	2.4°	0.0°
C8	N9	C13	C14	178.8°	180.0°
N9	C8	C5	C6	15.7°	179.5°
N9	C8	C5	C3	160.2°	0.3°
N9	C8	N11	H11	174.6°	180.0°
C5	C8	N11	C10	179.5°	179.7°
C5	C8	N9	C13	178.1°	179.7°
C8	C5	C6	C4	178.1°	179.7°
C8	C5	C6	C3	175.9°	179.8°
C8	C5	C3	C2	177.2°	179.8°
C5	C8	N11	H11	0.5°	0.3°
C8	C5	C6	H6	1.8°	0.3°
C8	C5	C3	H3	2.8°	0.0°
N11	C10	O19	C12	177.5°	180.0°
N11	C10	C12	C17	176.0°	180.0°
N11	C10	C12	C13	3.7°	0.1°
O19	C10	C12	C17	1.5°	0.1°
O19	C10	C12	C13	178.7°	180.0°
O19	C10	N11	H11	2.7°	0.0°
C10	C12	C17	C13	179.7°	179.9°
C10	C12	C17	C16	178.9°	180.0°
C10	C12	C13	C14	178.7°	180.0°
C10	C12	C13	N9	2.4°	0.1°
C12	C10	N11	H11	174.9°	180.0°
C10	C12	C17	H17	1.1°	0.1°
C12	C17	C16	H17	180.0°	179.9°
C12	C17	C16	C15	0.5°	0.1°
C17	C12	C13	C14	1.5°	0.0°
C17	C12	C13	N9	177.4°	180.0°
C12	C17	C16	H16	179.5°	180.0°
C13	C12	C17	C16	1.4°	0.1°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	N9	178.9°	180.0°
C13	C12	C17	H17	178.6°	180.0°
C12	C13	C14	H14	179.2°	180.0°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	0.3°	0.0°
C17	C16	C15	H15	179.7°	179.9°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C13	0.1°	0.0°
C15	C16	C17	H17	179.5°	180.0°
C16	C15	C14	H14	179.9°	180.0°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	N9	178.1°	180.0°
C14	C15	C16	H16	179.7°	180.0°
C13	C14	C15	H15	179.9°	179.9°
N9	C13	C14	H14	1.9°	0.0°
C4	C6	C5	H6	180.0°	180.0°
C6	C4	C1	H4	180.0°	179.9°
C6	C4	C1	C2	0.2°	0.1°
C6	C4	C1	O2	179.8°	180.0°
C4	C6	C5	C3	2.3°	0.1°
C5	C6	C4	C1	1.8°	0.1°
C6	C5	C3	C2	1.2°	0.0°
C5	C6	C4	H4	178.2°	180.0°
C6	C5	C3	H3	178.8°	179.8°
C4	C1	C2	O2	180.0°	179.9°
C4	C1	C2	C3	0.8°	0.0°
C1	C4	C6	H6	178.2°	179.9°
C4	C1	C2	H2	179.2°	179.9°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C5	0.3°	0.0°
C2	C1	C4	H4	179.8°	180.0°
C1	C2	C3	H3	179.6°	179.8°
O2	C1	C2	C3	179.2°	180.0°
C1	O2	C18	H181	133.8°	60.0°
C1	O2	C18	H182	13.0°	60.0°
O2	C1	C4	H4	0.2°	0.1°
O2	C1	C2	H2	0.8°	0.0°
C2	C3	C5	H3	180.0°	179.8°
C3	C5	C6	H6	177.7°	180.0°
C5	C3	C2	H2	179.7°	180.0°
H17	C17	C16	H16	0.5°	0.0°
H16	C16	C15	H15	0.3°	0.0°
H15	C15	C14	H14	0.1°	0.1°
H6	C6	C4	H4	1.8°	0.1°
H2	C2	C3	H3	0.3°	0.2°

Release date:	2013-10-30
Definition date:	2013-06-24
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BUS