46G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C8	sing	1.53Å	1.55Å
F2	C8	sing	1.40Å	1.32Å
C8	C6	sing	1.51Å	1.52Å
C8	C9	sing	1.51Å	1.54Å
N3	C6	doub	1.31Å	1.33Å	Aromatic
N3	N2	sing	1.29Å	1.26Å	Aromatic
C6	N1	sing	1.36Å	1.37Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C9	C14	sing	1.36Å	1.39Å	Aromatic
C10	C11	sing	1.36Å	1.39Å	Aromatic
C14	C13	doub	1.40Å	1.40Å	Aromatic
N2	C4	doub	1.32Å	1.33Å	Aromatic
N1	C4	sing	1.37Å	1.39Å	Aromatic
N1	C5	sing	1.36Å	1.40Å	Aromatic
C4	C3	sing	1.41Å	1.39Å	Aromatic
C5	C1	doub	1.36Å	1.40Å	Aromatic
C11	C12	doub	1.41Å	1.39Å	Aromatic
C13	C12	sing	1.42Å	1.40Å	Aromatic
C13	C17	sing	1.41Å	1.39Å	Aromatic
C12	N4	sing	1.34Å	1.34Å	Aromatic
C17	C16	doub	1.37Å	1.40Å	Aromatic
O2	N5	sing	1.21Å	1.39Å	Aromatic
O2	C7	sing	1.34Å	1.36Å	Aromatic
C3	F1	sing	1.35Å	1.34Å
C3	C2	doub	1.36Å	1.39Å	Aromatic
C1	C7	sing	1.48Å	1.39Å
C1	C2	sing	1.42Å	1.39Å	Aromatic
N4	C15	doub	1.31Å	1.32Å	Aromatic
N5	C21	doub	1.30Å	1.32Å	Aromatic
C7	C20	doub	1.37Å	1.34Å	Aromatic
C16	C15	sing	1.40Å	1.39Å	Aromatic
C16	O1	sing	1.36Å	1.37Å
O1	C19	sing	1.43Å	1.44Å
C21	C20	sing	1.41Å	1.34Å	Aromatic
C21	C22	sing	1.51Å	1.52Å
C22	H1	sing	1.09Å	1.10Å
C22	H2	sing	1.09Å	1.10Å
C22	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C18	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å
C10	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C8	F2	113.2°	109.5°
C18	C8	C6	108.9°	109.5°
C18	C8	C9	110.6°	109.4°
C8	C18	H7	109.5°	109.5°
C8	C18	H8	109.5°	109.5°
C8	C18	H9	109.5°	109.5°
F2	C8	C6	107.4°	109.5°
F2	C8	C9	109.1°	109.5°
C6	C8	C9	107.4°	109.5°
C8	C6	N3	127.9°	126.3°
C8	C6	N1	123.1°	126.2°
C8	C9	C10	118.8°	119.6°
C8	C9	C14	121.1°	119.5°
C6	N3	N2	109.2°	110.3°
N3	C6	N1	109.0°	107.5°
N3	N2	C4	110.9°	109.5°
C6	N1	C4	103.5°	105.9°
C6	N1	C5	134.3°	133.5°
C10	C9	C14	120.1°	120.9°
C9	C10	C11	120.2°	121.1°
C9	C10	H17	119.9°	119.4°
C9	C14	C13	119.8°	119.6°
C9	C14	H10	120.1°	120.2°
C10	C11	C12	119.8°	119.7°
C10	C11	H16	120.1°	120.2°
C11	C10	H17	119.9°	119.4°
C14	C13	C12	119.6°	119.6°
C14	C13	C17	121.2°	121.3°
C13	C14	H10	120.1°	120.2°
N2	C4	N1	107.4°	106.8°
N2	C4	C3	134.0°	133.3°
C4	N1	C5	122.2°	120.6°
N1	C4	C3	118.7°	119.9°
N1	C5	C1	118.4°	120.4°
N1	C5	H6	120.8°	119.8°
C4	C3	F1	119.3°	120.3°
C4	C3	C2	120.1°	119.4°
C5	C1	C7	119.2°	120.0°
C5	C1	C2	119.6°	120.1°
C1	C5	H6	120.8°	119.8°
C11	C12	C13	120.6°	119.1°
C11	C12	N4	118.6°	121.0°
C12	C11	H16	120.1°	120.1°
C12	C13	C17	119.2°	119.0°
C13	C12	N4	120.8°	120.0°
C13	C17	C16	118.1°	118.1°
C13	C17	H11	121.0°	120.9°
C12	N4	C15	120.8°	121.4°
C17	C16	C15	119.1°	119.8°
C17	C16	O1	124.3°	120.1°
C16	C17	H11	120.9°	120.9°
N5	O2	C7	106.3°	111.5°
O2	N5	C21	106.2°	111.9°
O2	C7	C1	119.6°	126.9°
O2	C7	C20	109.4°	106.1°
F1	C3	C2	120.6°	120.3°
C3	C2	C1	120.9°	119.6°
C3	C2	H5	119.6°	120.2°
C7	C1	C2	121.0°	119.9°
C1	C7	C20	130.7°	126.9°
C1	C2	H5	119.5°	120.3°
N4	C15	C16	121.9°	121.7°
N4	C15	H15	119.0°	119.2°
N5	C21	C20	111.6°	106.6°
N5	C21	C22	122.7°	126.7°
C7	C20	C21	106.4°	103.9°
C7	C20	H4	126.8°	128.1°
C15	C16	O1	116.6°	120.1°
C16	C15	H15	119.1°	119.2°
C16	O1	C19	115.4°	117.0°
O1	C19	H12	109.5°	109.5°
O1	C19	H13	109.4°	109.4°
O1	C19	H14	109.5°	109.5°
C20	C21	C22	125.6°	126.7°
C21	C20	H4	126.8°	128.0°
C21	C22	H1	109.5°	109.5°
C21	C22	H2	109.5°	109.5°
C21	C22	H3	109.5°	109.5°
H1	C22	H2	109.4°	109.4°
H1	C22	H3	109.5°	109.5°
H2	C22	H3	109.5°	109.4°
H7	C18	H8	109.4°	109.5°
H7	C18	H9	109.5°	109.5°
H8	C18	H9	109.5°	109.4°
H12	C19	H13	109.5°	109.5°
H12	C19	H14	109.4°	109.5°
H13	C19	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C8	F2	C6	120.3°	120.0°
C18	C8	F2	C9	123.5°	119.9°
C18	C8	C6	C9	119.8°	119.9°
C18	C8	C6	N3	19.9°	113.9°
C18	C8	C6	N1	160.4°	66.8°
C18	C8	C9	C10	51.1°	15.8°
C18	C8	C9	C14	129.2°	163.9°
C8	C18	H7	H8	120.0°	120.1°
C8	C18	H7	H9	120.0°	120.0°
C8	C18	H8	H9	120.0°	119.9°
F2	C8	C6	C9	117.3°	120.0°
F2	C8	C6	N3	142.8°	126.0°
F2	C8	C6	N1	37.5°	53.3°
F2	C8	C9	C10	176.2°	135.8°
F2	C8	C9	C14	4.1°	43.9°
F2	C8	C18	H7	180.0°	179.9°
F2	C8	C18	H8	60.0°	59.9°
F2	C8	C18	H9	60.0°	60.0°
C8	C6	N3	N1	179.7°	179.4°
C8	C6	N3	N2	179.7°	180.0°
C6	C8	C9	C10	67.7°	104.1°
C6	C8	C9	C14	112.0°	76.2°
C8	C6	N1	C4	179.8°	179.9°
C8	C6	N1	C5	0.9°	0.5°
C6	C8	C18	H7	60.6°	60.0°
C6	C8	C18	H8	179.4°	180.0°
C6	C8	C18	H9	59.4°	60.1°
C9	C8	C6	N3	99.9°	6.0°
C9	C8	C6	N1	79.7°	173.3°
C8	C9	C10	C14	179.7°	179.7°
C8	C9	C10	C11	179.7°	179.7°
C8	C9	C14	C13	179.8°	180.0°
C9	C8	C18	H7	57.3°	60.0°
C9	C8	C18	H8	62.7°	60.1°
C9	C8	C18	H9	177.3°	180.0°
C8	C9	C14	H10	0.2°	0.1°
C8	C9	C10	H17	0.3°	0.0°
C6	N3	N2	C4	0.1°	0.4°
N3	C6	N1	C4	0.1°	0.6°
N3	C6	N1	C5	179.5°	179.8°
N2	N3	C6	N1	0.0°	0.6°
N3	N2	C4	N1	0.2°	0.0°
N3	N2	C4	C3	179.2°	179.6°
C6	N1	C4	N2	0.2°	0.3°
C6	N1	C4	C5	179.5°	179.7°
C6	N1	C4	C3	179.4°	180.0°
C6	N1	C5	C1	179.0°	179.6°
C6	N1	C5	H6	1.0°	0.5°
C9	C10	C11	H17	180.0°	179.7°
C10	C9	C14	C13	0.1°	0.3°
C9	C10	C11	C12	0.5°	0.5°
C10	C9	C14	H10	179.9°	179.8°
C9	C10	C11	H16	179.5°	179.7°
C14	C9	C10	C11	0.0°	0.6°
C9	C14	C13	H10	180.0°	179.9°
C9	C14	C13	C12	0.4°	0.0°
C9	C14	C13	C17	179.8°	180.0°
C14	C9	C10	H17	180.0°	179.7°
C10	C11	C12	H16	180.0°	179.8°
C10	C11	C12	C13	1.0°	0.3°
C10	C11	C12	N4	179.9°	179.7°
C14	C13	C12	C11	1.0°	0.0°
C14	C13	C12	C17	179.4°	179.9°
C14	C13	C12	N4	180.0°	180.0°
C14	C13	C17	C16	179.8°	180.0°
C14	C13	C17	H11	0.2°	0.1°
N2	C4	N1	C3	179.2°	179.6°
N2	C4	N1	C5	179.6°	180.0°
N2	C4	C3	F1	1.0°	0.2°
N2	C4	C3	C2	180.0°	179.8°
C4	N1	C5	C1	1.7°	0.1°
N1	C4	C3	F1	179.9°	179.7°
N1	C4	C3	C2	1.0°	0.3°
C4	N1	C5	H6	178.2°	180.0°
C5	N1	C4	C3	1.2°	0.4°
N1	C5	C1	H6	180.0°	179.9°
N1	C5	C1	C7	177.1°	180.0°
N1	C5	C1	C2	2.2°	0.3°
C4	C3	F1	C2	179.1°	180.0°
C4	C3	C2	C1	1.5°	0.0°
C4	C3	C2	H5	178.5°	179.9°
C5	C1	C7	O2	3.1°	65.3°
C5	C1	C2	C3	2.1°	0.3°
C5	C1	C7	C2	174.8°	179.7°
C5	C1	C7	C20	175.7°	114.2°
C5	C1	C2	H5	177.9°	179.8°
C11	C12	C13	N4	179.0°	180.0°
C11	C12	C13	C17	179.7°	180.0°
C11	C12	N4	C15	179.3°	180.0°
C12	C11	C10	H17	179.5°	179.7°
C12	C13	C17	C16	0.8°	0.1°
C13	C12	N4	C15	0.2°	0.0°
C12	C13	C14	H10	179.6°	180.0°
C12	C13	C17	H11	179.2°	180.0°
C13	C12	C11	H16	179.0°	180.0°
C17	C13	C12	N4	0.6°	0.0°
C13	C17	C16	H11	180.0°	179.9°
C13	C17	C16	C15	0.6°	0.1°
C13	C17	C16	O1	179.9°	180.0°
C17	C13	C14	H10	0.2°	0.1°
C12	N4	C15	C16	0.0°	0.0°
C12	N4	C15	H15	179.9°	180.0°
N4	C12	C11	H16	0.1°	0.0°
C17	C16	C15	N4	0.2°	0.0°
C17	C16	C15	O1	179.3°	179.9°
C17	C16	O1	C19	28.7°	180.0°
C17	C16	C15	H15	179.8°	180.0°
N5	O2	C7	C1	175.8°	180.0°
N5	O2	C7	C20	1.8°	0.4°
O2	N5	C21	C20	0.4°	0.0°
O2	N5	C21	C22	179.1°	179.8°
O2	C7	C1	C20	172.6°	179.4°
O2	C7	C1	C2	171.7°	115.0°
C7	O2	N5	C21	0.8°	0.3°
O2	C7	C20	C21	2.0°	0.4°
O2	C7	C20	H4	178.0°	179.6°
F1	C3	C2	C1	179.4°	180.0°
F1	C3	C2	H5	0.6°	0.0°
C3	C2	C1	C7	176.9°	180.0°
C3	C2	C1	H5	180.0°	179.9°
C1	C7	C20	C21	175.1°	179.9°
C1	C7	C20	H4	4.9°	0.1°
C7	C1	C2	H5	3.1°	0.1°
C7	C1	C5	H6	2.9°	0.1°
C2	C1	C7	C20	0.9°	65.5°
C2	C1	C5	H6	177.8°	179.6°
N4	C15	C16	H15	180.0°	180.0°
N4	C15	C16	O1	179.5°	179.9°
N5	C21	C20	C7	1.5°	0.3°
N5	C21	C20	C22	179.5°	179.8°
N5	C21	C22	H1	0.0°	90.3°
N5	C21	C22	H2	120.0°	29.7°
N5	C21	C22	H3	120.0°	149.7°
N5	C21	C20	H4	178.5°	179.7°
C7	C20	C21	H4	180.0°	180.0°
C7	C20	C21	C22	178.0°	180.0°
C15	C16	O1	C19	152.0°	0.1°
C15	C16	C17	H11	179.4°	180.0°
O1	C16	C17	H11	0.2°	0.1°
C16	O1	C19	H12	180.0°	180.0°
C16	O1	C19	H13	60.0°	60.0°
C16	O1	C19	H14	60.0°	59.9°
O1	C16	C15	H15	0.5°	0.1°
O1	C19	H12	H13	120.0°	119.9°
O1	C19	H12	H14	120.0°	120.1°
O1	C19	H13	H14	120.0°	120.0°
C20	C21	C22	H1	179.4°	90.0°
C20	C21	C22	H2	59.5°	150.0°
C20	C21	C22	H3	60.5°	30.1°
C21	C22	H1	H2	120.0°	120.0°
C21	C22	H1	H3	120.0°	120.1°
C21	C22	H2	H3	120.0°	120.0°
C22	C21	C20	H4	1.9°	0.0°
H1	C22	H2	H3	120.0°	120.0°
H7	C18	H8	H9	120.0°	120.0°
H12	C19	H13	H14	120.0°	120.0°
H16	C11	C10	H17	0.5°	0.0°

Release date:	2015-03-11
Definition date:	2015-02-10
Last modified:	2015-03-06
Release status:	REL
Processing site:	RCSB
Derived from:	4XMO