2NR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C8	sing	1.35Å	1.35Å
C22	O4	sing	1.43Å	1.43Å
C23	O5	sing	1.43Å	1.42Å
O5	C17	sing	1.36Å	1.37Å
C8	C9	doub	1.38Å	1.37Å	Aromatic
C8	C7	sing	1.40Å	1.39Å	Aromatic
C16	C17	doub	1.39Å	1.38Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
N1	C14	doub	1.31Å	1.35Å	Aromatic
N1	C2	sing	1.36Å	1.39Å	Aromatic
N2	C14	sing	1.38Å	1.36Å
N2	C15	sing	1.40Å	1.41Å
C14	O1	sing	1.34Å	1.34Å	Aromatic
C3	C2	doub	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C15	C20	doub	1.39Å	1.39Å	Aromatic
O4	C18	sing	1.36Å	1.38Å
C18	C19	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.40Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
O1	C1	sing	1.35Å	1.38Å	Aromatic
C1	C6	doub	1.40Å	1.39Å	Aromatic
C20	C19	sing	1.39Å	1.38Å	Aromatic
C19	O3	sing	1.36Å	1.37Å
C5	C6	sing	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.48Å	1.50Å
C7	C12	doub	1.40Å	1.41Å	Aromatic
O3	C21	sing	1.43Å	1.43Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C12	O2	sing	1.36Å	1.37Å
O2	C13	sing	1.43Å	1.43Å
C9	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C20	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C22	H15	sing	1.09Å	1.10Å
C22	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.08Å	1.08Å
C23	H19	sing	1.09Å	1.10Å
C23	H20	sing	1.09Å	1.10Å
C23	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C8	C9	117.8°	120.1°
F	C8	C7	118.1°	120.0°
C22	O4	C18	116.0°	117.0°
O4	C22	H15	109.5°	109.4°
O4	C22	H16	109.5°	109.5°
O4	C22	H17	109.5°	109.5°
C23	O5	C17	118.0°	117.0°
O5	C23	H19	109.5°	109.5°
O5	C23	H20	109.4°	109.4°
O5	C23	H21	109.5°	109.5°
O5	C17	C16	124.4°	120.0°
O5	C17	C18	115.5°	120.0°
C9	C8	C7	124.0°	119.8°
C8	C9	C10	118.6°	120.3°
C8	C9	H1	120.7°	119.9°
C8	C7	C6	121.9°	120.2°
C8	C7	C12	116.0°	119.7°
C17	C16	C15	120.0°	120.0°
C16	C17	C18	120.1°	120.0°
C17	C16	H18	120.0°	120.0°
C16	C15	N2	117.1°	120.0°
C16	C15	C20	120.5°	120.0°
C15	C16	H18	120.0°	120.0°
C17	C18	O4	119.9°	120.0°
C17	C18	C19	119.7°	120.0°
C9	C10	C11	120.3°	120.3°
C10	C9	H1	120.7°	119.9°
C9	C10	H2	119.8°	119.9°
C14	N1	C2	102.0°	108.7°
N1	C14	N2	126.5°	125.0°
N1	C14	O1	116.2°	110.0°
N1	C2	C3	130.3°	133.6°
N1	C2	C1	110.1°	106.6°
C14	N2	C15	130.2°	120.0°
N2	C14	O1	117.3°	125.0°
C14	N2	H10	114.9°	120.0°
N2	C15	C20	122.4°	120.0°
C15	N2	H10	114.9°	120.0°
C14	O1	C1	104.2°	108.2°
C2	C3	C4	118.6°	120.0°
C3	C2	C1	119.6°	119.7°
C2	C3	H9	120.7°	120.0°
C3	C4	C5	121.3°	120.5°
C3	C4	H8	119.4°	119.8°
C4	C3	H9	120.7°	120.0°
C15	C20	C19	119.8°	120.0°
C15	C20	H11	120.1°	120.0°
O4	C18	C19	120.4°	120.0°
C18	C19	C20	120.0°	120.0°
C18	C19	O3	115.4°	120.0°
C2	C1	O1	107.5°	106.5°
C2	C1	C6	122.6°	119.8°
C4	C5	C6	120.7°	120.3°
C4	C5	H7	119.7°	119.9°
C5	C4	H8	119.4°	119.7°
O1	C1	C6	129.9°	133.8°
C1	C6	C5	117.2°	119.6°
C1	C6	C7	121.2°	120.2°
C20	C19	O3	124.6°	120.1°
C19	C20	H11	120.1°	120.0°
C19	O3	C21	118.4°	117.0°
C5	C6	C7	121.6°	120.2°
C6	C5	H7	119.6°	119.8°
C6	C7	C12	122.1°	120.2°
C7	C12	C11	121.0°	119.8°
C7	C12	O2	115.6°	120.1°
O3	C21	H12	109.5°	109.5°
O3	C21	H13	109.5°	109.5°
O3	C21	H14	109.5°	109.5°
C10	C11	C12	120.0°	120.1°
C11	C10	H2	119.9°	119.8°
C10	C11	H3	120.0°	120.0°
C11	C12	O2	123.2°	120.1°
C12	C11	H3	120.0°	120.0°
C12	O2	C13	118.0°	117.0°
O2	C13	H4	109.5°	109.4°
O2	C13	H5	109.5°	109.5°
O2	C13	H6	109.5°	109.5°
H4	C13	H5	109.4°	109.5°
H4	C13	H6	109.5°	109.5°
H5	C13	H6	109.5°	109.5°
H12	C21	H13	109.5°	109.5°
H12	C21	H14	109.5°	109.5°
H13	C21	H14	109.5°	109.5°
H15	C22	H16	109.5°	109.4°
H15	C22	H17	109.5°	109.5°
H16	C22	H17	109.4°	109.5°
H19	C23	H20	109.5°	109.5°
H19	C23	H21	109.5°	109.5°
H20	C23	H21	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C8	C9	C7	177.5°	179.7°
F	C8	C9	C10	176.9°	180.0°
F	C8	C7	C6	5.5°	0.0°
F	C8	C7	C12	175.1°	179.7°
F	C8	C9	H1	3.1°	0.1°
C22	O4	C18	C17	97.1°	89.9°
C22	O4	C18	C19	83.1°	90.0°
O4	C22	H15	H16	120.0°	120.0°
O4	C22	H15	H17	120.0°	120.0°
O4	C22	H16	H17	120.0°	120.1°
C23	O5	C17	C16	1.8°	0.2°
C23	O5	C17	C18	179.1°	180.0°
O5	C23	H19	H20	120.0°	120.0°
O5	C23	H19	H21	120.0°	120.0°
O5	C23	H20	H21	120.0°	120.0°
O5	C17	C16	C18	177.2°	179.8°
O5	C17	C16	C15	177.1°	179.7°
O5	C17	C18	O4	3.5°	0.1°
O5	C17	C18	C19	176.3°	180.0°
O5	C17	C16	H18	2.9°	0.3°
C17	O5	C23	H19	180.0°	60.0°
C17	O5	C23	H20	60.0°	180.0°
C17	O5	C23	H21	60.0°	60.0°
C8	C9	C10	H1	180.0°	180.0°
C9	C8	C7	C6	177.0°	179.7°
C9	C8	C7	C12	2.4°	0.6°
C8	C9	C10	C11	0.7°	0.0°
C8	C9	C10	H2	179.3°	179.9°
C7	C8	C9	C10	0.6°	0.3°
C8	C7	C6	C1	52.6°	90.3°
C8	C7	C6	C5	125.0°	90.0°
C8	C7	C6	C12	179.4°	179.7°
C8	C7	C12	C11	3.0°	0.6°
C8	C7	C12	O2	172.9°	179.7°
C7	C8	C9	H1	179.4°	179.7°
C17	C16	C15	H18	180.0°	179.4°
C17	C16	C15	N2	179.6°	179.7°
C17	C16	C15	C20	0.4°	0.6°
C16	C17	C18	O4	179.1°	179.7°
C16	C17	C18	C19	1.1°	0.2°
C15	C16	C17	C18	0.0°	0.5°
C16	C15	N2	C14	167.8°	150.0°
C16	C15	N2	C20	180.0°	179.7°
C16	C15	C20	C19	0.3°	0.3°
C16	C15	N2	H10	12.2°	30.0°
C16	C15	C20	H11	179.7°	179.7°
C17	C18	O4	C19	179.8°	179.9°
C17	C18	C19	C20	1.8°	0.1°
C17	C18	C19	O3	175.8°	180.0°
C18	C17	C16	H18	180.0°	179.9°
C9	C10	C11	H2	180.0°	179.9°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H3	180.0°	180.0°
N1	C14	N2	O1	177.2°	179.8°
N1	C14	N2	C15	176.3°	5.6°
C14	N1	C2	C3	178.8°	179.9°
C14	N1	C2	C1	0.2°	0.2°
N1	C14	O1	C1	0.9°	0.1°
N1	C14	N2	H10	3.7°	174.4°
C2	N1	C14	N2	176.8°	180.0°
C2	N1	C14	O1	0.4°	0.2°
N1	C2	C3	C1	178.9°	179.9°
N1	C2	C3	C4	178.5°	179.9°
N1	C2	C1	O1	0.8°	0.2°
N1	C2	C1	C6	180.0°	179.6°
N1	C2	C3	H9	1.5°	0.2°
C14	N2	C15	H10	180.0°	180.0°
C14	N2	C15	C20	12.2°	30.3°
N2	C14	O1	C1	176.6°	179.9°
C15	N2	C14	O1	6.6°	174.2°
N2	C15	C20	C19	179.7°	180.0°
N2	C15	C20	H11	0.3°	0.0°
N2	C15	C16	H18	0.4°	0.3°
C14	O1	C1	C2	1.0°	0.1°
C14	O1	C1	C6	179.9°	179.4°
O1	C14	N2	H10	173.4°	5.8°
C2	C3	C4	H9	180.0°	179.8°
C2	C3	C4	C5	1.5°	0.1°
C3	C2	C1	O1	178.3°	179.9°
C3	C2	C1	C6	0.9°	0.5°
C2	C3	C4	H8	178.5°	180.0°
C4	C3	C2	C1	0.4°	0.2°
C3	C4	C5	H8	180.0°	180.0°
C3	C4	C5	C6	1.5°	0.0°
C3	C4	C5	H7	178.5°	180.0°
C15	C20	C19	C18	1.4°	0.0°
C15	C20	C19	H11	180.0°	180.0°
C15	C20	C19	O3	175.9°	180.0°
C20	C15	N2	H10	167.8°	149.7°
C20	C15	C16	H18	179.6°	180.0°
O4	C18	C19	C20	178.4°	180.0°
O4	C18	C19	O3	4.0°	0.1°
C18	O4	C22	H15	180.0°	60.0°
C18	O4	C22	H16	60.0°	60.0°
C18	O4	C22	H17	60.0°	180.0°
C18	C19	C20	O3	177.3°	180.0°
C18	C19	O3	C21	175.8°	180.0°
C18	C19	C20	H11	178.6°	180.0°
C2	C1	O1	C6	179.1°	179.3°
C2	C1	C6	C5	0.9°	0.5°
C2	C1	C6	C7	178.6°	179.8°
C1	C2	C3	H9	179.6°	180.0°
C4	C5	C6	C1	0.3°	0.2°
C4	C5	C6	H7	180.0°	180.0°
C4	C5	C6	C7	177.5°	180.0°
C5	C4	C3	H9	178.4°	179.7°
O1	C1	C6	C5	178.1°	179.8°
O1	C1	C6	C7	0.4°	0.5°
C1	C6	C5	C7	177.7°	179.7°
C1	C6	C7	C12	128.0°	90.0°
C1	C6	C5	H7	179.7°	179.7°
C20	C19	O3	C21	1.7°	0.0°
O3	C19	C20	H11	4.1°	0.0°
C19	O3	C21	H12	180.0°	60.0°
C19	O3	C21	H13	60.0°	60.0°
C19	O3	C21	H14	60.0°	180.0°
C5	C6	C7	C12	54.4°	89.7°
C6	C5	C4	H8	178.5°	180.0°
C6	C7	C12	C11	176.4°	179.7°
C6	C7	C12	O2	7.7°	0.0°
C7	C6	C5	H7	2.5°	0.0°
C7	C12	C11	C10	1.9°	0.3°
C7	C12	C11	O2	175.6°	179.7°
C7	C12	O2	C13	171.8°	179.7°
C7	C12	C11	H3	178.1°	179.7°
O3	C21	H12	H13	120.0°	120.0°
O3	C21	H12	H14	120.0°	120.0°
O3	C21	H13	H14	120.0°	120.0°
C10	C11	C12	H3	180.0°	180.0°
C10	C11	C12	O2	173.6°	179.9°
C11	C10	C9	H1	179.3°	179.9°
C11	C12	O2	C13	4.0°	0.1°
C12	C11	C10	H2	180.0°	179.9°
O2	C12	C11	H3	6.3°	0.0°
C12	O2	C13	H4	180.0°	60.0°
C12	O2	C13	H5	60.0°	179.9°
C12	O2	C13	H6	60.0°	59.9°
O2	C13	H4	H5	120.0°	120.0°
O2	C13	H4	H6	120.0°	120.0°
O2	C13	H5	H6	120.0°	120.0°
H1	C9	C10	H2	0.7°	0.0°
H2	C10	C11	H3	0.0°	0.1°
H4	C13	H5	H6	120.0°	120.0°
H7	C5	C4	H8	1.5°	0.0°
H8	C4	C3	H9	1.6°	0.3°
H12	C21	H13	H14	120.0°	120.0°
H15	C22	H16	H17	120.0°	120.0°
H19	C23	H20	H21	120.0°	120.0°

Release date:	2014-02-19
Definition date:	2013-12-10
Last modified:	2014-02-14
Release status:	REL
Processing site:	RCSB
Derived from:	4NW5