45Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O6	N3	sing	1.22Å	1.22Å
N3	O5	doub	1.22Å	1.24Å
N3	C17	sing	1.48Å	1.36Å
C16	C17	doub	1.38Å	1.38Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
F	C11	sing	1.35Å	1.33Å
C17	C18	sing	1.38Å	1.38Å	Aromatic
C15	C14	doub	1.39Å	1.42Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.39Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
O1	N2	sing	1.22Å	1.22Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C18	C19	doub	1.40Å	1.39Å	Aromatic
N2	O2	doub	1.22Å	1.22Å
N2	C4	sing	1.48Å	1.37Å
C14	C19	sing	1.40Å	1.41Å	Aromatic
C14	O4	sing	1.36Å	1.39Å
C9	C8	doub	1.39Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C13	C8	sing	1.39Å	1.40Å	Aromatic
C13	O4	sing	1.36Å	1.39Å
C19	C20	sing	1.43Å	1.29Å
C3	C2	doub	1.40Å	1.36Å	Aromatic
C8	O3	sing	1.36Å	1.36Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C2	C7	sing	1.40Å	1.39Å	Aromatic
C2	C1	sing	1.43Å	1.25Å
C7	O3	sing	1.36Å	1.37Å
C1	N1	trip	1.14Å	1.15Å
C20	N4	trip	1.14Å	1.17Å
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O6	N3	O5	123.5°	120.0°
O6	N3	C17	118.1°	120.0°
O5	N3	C17	118.4°	120.0°
N3	C17	C16	119.8°	119.9°
N3	C17	C18	116.5°	119.9°
C17	C16	C15	116.7°	120.5°
C16	C17	C18	123.7°	120.3°
C17	C16	H9	121.6°	119.8°
C16	C15	C14	121.5°	120.0°
C16	C15	H8	119.3°	120.0°
C15	C16	H9	121.7°	119.8°
F	C11	C10	119.3°	120.0°
F	C11	C12	118.9°	119.9°
C17	C18	C19	119.7°	119.9°
C17	C18	H7	120.1°	120.0°
C15	C14	C19	119.7°	119.7°
C15	C14	O4	119.3°	120.1°
C14	C15	H8	119.3°	119.9°
C10	C11	C12	121.8°	120.1°
C11	C10	C9	119.0°	120.1°
C11	C10	H5	120.5°	120.0°
C11	C12	C13	119.7°	120.0°
C11	C12	H6	120.2°	120.0°
C10	C9	C8	120.2°	120.0°
C10	C9	H4	119.9°	120.0°
C9	C10	H5	120.5°	119.9°
O1	N2	O2	123.0°	120.0°
O1	N2	C4	117.2°	120.0°
C12	C13	C8	118.4°	119.9°
C12	C13	O4	117.4°	120.1°
C13	C12	H6	120.2°	120.0°
C18	C19	C14	118.7°	119.6°
C18	C19	C20	117.1°	120.1°
C19	C18	H7	120.2°	120.1°
O2	N2	C4	119.8°	120.0°
N2	C4	C5	119.9°	119.8°
N2	C4	C3	116.8°	119.9°
C19	C14	O4	121.0°	120.1°
C14	C19	C20	124.2°	120.2°
C14	O4	C13	118.9°	118.0°
C9	C8	C13	121.0°	119.9°
C9	C8	O3	116.4°	120.0°
C8	C9	H4	119.9°	120.0°
C5	C4	C3	123.3°	120.3°
C4	C5	C6	119.2°	120.4°
C4	C5	H2	120.4°	119.9°
C4	C3	C2	116.6°	119.9°
C4	C3	H1	121.7°	120.1°
C5	C6	C7	118.0°	120.1°
C6	C5	H2	120.4°	119.7°
C5	C6	H3	121.0°	120.0°
C8	C13	O4	124.2°	120.0°
C13	C8	O3	122.7°	120.1°
C19	C20	N4	177.4°	180.0°
C3	C2	C7	122.3°	119.6°
C3	C2	C1	118.0°	120.3°
C2	C3	H1	121.7°	120.0°
C8	O3	C7	119.0°	118.0°
C6	C7	C2	120.6°	119.7°
C6	C7	O3	119.4°	120.2°
C7	C6	H3	121.0°	119.9°
C7	C2	C1	119.6°	120.1°
C2	C7	O3	120.0°	120.2°
C2	C1	N1	173.2°	180.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	N3	O5	C17	178.6°	180.0°
O6	N3	C17	C16	43.6°	180.0°
O6	N3	C17	C18	137.0°	0.8°
O5	N3	C17	C16	135.1°	0.0°
O5	N3	C17	C18	44.3°	179.2°
N3	C17	C16	C18	179.4°	179.2°
N3	C17	C16	C15	179.1°	180.0°
N3	C17	C18	C19	179.0°	179.8°
N3	C17	C18	H7	1.0°	0.3°
N3	C17	C16	H9	0.9°	0.8°
C17	C16	C15	H9	180.0°	179.2°
C17	C16	C15	C14	0.1°	0.6°
C16	C17	C18	C19	0.4°	0.6°
C16	C17	C18	H7	179.6°	179.5°
C17	C16	C15	H8	179.9°	179.5°
C15	C16	C17	C18	0.3°	0.8°
C16	C15	C14	H8	180.0°	179.9°
C16	C15	C14	C19	0.4°	0.1°
C16	C15	C14	O4	179.7°	179.7°
F	C11	C10	C12	179.4°	180.0°
F	C11	C10	C9	179.7°	180.0°
F	C11	C12	C13	179.8°	179.8°
F	C11	C10	H5	0.3°	0.0°
F	C11	C12	H6	0.2°	0.0°
C17	C18	C19	H7	180.0°	180.0°
C17	C18	C19	C14	0.1°	0.1°
C17	C18	C19	C20	179.1°	180.0°
C18	C17	C16	H9	179.8°	180.0°
C15	C14	C19	C18	0.3°	0.2°
C15	C14	C19	O4	179.2°	179.7°
C15	C14	O4	C13	45.8°	5.3°
C15	C14	C19	C20	178.7°	179.7°
C14	C15	C16	H9	179.8°	179.8°
C11	C10	C9	H5	180.0°	180.0°
C10	C11	C12	C13	0.4°	0.2°
C11	C10	C9	C8	0.1°	0.0°
C11	C10	C9	H4	179.9°	180.0°
C10	C11	C12	H6	179.6°	180.0°
C12	C11	C10	C9	0.3°	0.0°
C11	C12	C13	H6	180.0°	179.8°
C11	C12	C13	C8	0.1°	0.5°
C11	C12	C13	O4	178.8°	180.0°
C12	C11	C10	H5	179.7°	180.0°
C10	C9	C8	H4	180.0°	180.0°
C10	C9	C8	C13	0.4°	0.3°
C10	C9	C8	O3	179.4°	180.0°
O1	N2	O2	C4	180.0°	180.0°
O1	N2	C4	C5	150.4°	180.0°
O1	N2	C4	C3	29.1°	0.0°
C12	C13	O4	C14	65.1°	93.8°
C12	C13	C8	C9	0.2°	0.6°
C12	C13	C8	O4	178.8°	179.5°
C12	C13	C8	O3	179.5°	179.7°
C18	C19	C14	C20	178.9°	179.9°
C18	C19	C14	O4	179.5°	179.9°
C18	C19	C20	N4	45.8°	134.9°
O2	N2	C4	C5	29.6°	0.0°
O2	N2	C4	C3	150.9°	179.9°
N2	C4	C5	C3	179.4°	180.0°
N2	C4	C5	C6	179.7°	180.0°
N2	C4	C3	C2	179.8°	180.0°
N2	C4	C3	H1	0.2°	0.0°
N2	C4	C5	H2	0.3°	0.0°
C19	C14	O4	C13	133.5°	174.4°
C14	C19	C20	N4	135.3°	45.2°
C14	C19	C18	H7	179.8°	180.0°
C19	C14	C15	H8	179.6°	180.0°
C14	O4	C13	C8	113.8°	85.7°
O4	C14	C19	C20	0.6°	0.0°
O4	C14	C15	H8	0.3°	0.3°
C9	C8	C13	O3	179.7°	179.7°
C9	C8	C13	O4	179.1°	180.0°
C9	C8	O3	C7	57.3°	94.8°
C8	C9	C10	H5	179.9°	179.9°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	C2	0.4°	0.0°
C4	C5	C6	C7	0.2°	0.0°
C5	C4	C3	H1	179.6°	180.0°
C4	C5	C6	H3	179.7°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C4	C3	C2	H1	180.0°	180.0°
C4	C3	C2	C7	0.5°	0.0°
C4	C3	C2	C1	179.5°	179.7°
C3	C4	C5	H2	179.7°	180.0°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	C2	0.3°	0.0°
C5	C6	C7	O3	180.0°	179.8°
C13	C8	O3	C7	122.4°	84.9°
C13	C8	C9	H4	179.6°	179.7°
C8	C13	C12	H6	179.9°	179.7°
O4	C13	C8	O3	0.6°	0.3°
O4	C13	C12	H6	1.2°	0.2°
C20	C19	C18	H7	0.9°	0.1°
C3	C2	C7	C6	0.5°	0.0°
C3	C2	C7	C1	179.1°	179.7°
C3	C2	C7	O3	179.9°	179.8°
C3	C2	C1	N1	128.0°	12.5°
C8	O3	C7	C6	98.0°	4.7°
C8	O3	C7	C2	82.4°	175.1°
O3	C8	C9	H4	0.6°	0.0°
C6	C7	C2	O3	179.6°	179.8°
C6	C7	C2	C1	179.5°	179.7°
C7	C6	C5	H2	179.7°	180.0°
C7	C2	C1	N1	52.9°	167.3°
C7	C2	C3	H1	179.5°	180.0°
C2	C7	C6	H3	179.6°	180.0°
C1	C2	C7	O3	0.8°	0.0°
C1	C2	C3	H1	0.5°	0.3°
O3	C7	C6	H3	0.0°	0.3°
H2	C5	C6	H3	0.3°	0.0°
H4	C9	C10	H5	0.1°	0.0°
H8	C15	C16	H9	0.2°	0.3°

Release date:	2015-04-01
Definition date:	2015-02-10
Last modified:	2015-03-27
Release status:	REL
Processing site:	EBI
Derived from:	4Y34