OF4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C21	doub	1.38Å	1.41Å	Aromatic
C20	C19	sing	1.38Å	1.40Å	Aromatic
C21	C16	sing	1.38Å	1.41Å	Aromatic
O2	C14	doub	1.21Å	1.23Å
C19	C18	doub	1.38Å	1.41Å	Aromatic
C16	C15	sing	1.51Å	1.53Å
C16	C17	doub	1.40Å	1.43Å	Aromatic
C15	N5	sing	1.46Å	1.46Å
O4	C22	doub	1.21Å	1.23Å
N4	C4	sing	1.37Å	1.38Å
C18	C17	sing	1.40Å	1.42Å	Aromatic
C17	C22	sing	1.48Å	1.51Å
C22	O3	sing	1.35Å	1.37Å
C14	N5	sing	1.35Å	1.34Å
C14	C11	sing	1.48Å	1.50Å
C4	N2	sing	1.36Å	1.40Å
C4	N1	doub	1.31Å	1.31Å
N2	C3	sing	1.35Å	1.35Å
C11	C12	doub	1.40Å	1.41Å	Aromatic
C11	C10	sing	1.40Å	1.42Å	Aromatic
C12	C13	sing	1.38Å	1.41Å	Aromatic
N1	C1	sing	1.34Å	1.39Å
C3	O1	doub	1.22Å	1.23Å
C3	C2	sing	1.41Å	1.48Å
C10	C9	doub	1.38Å	1.41Å	Aromatic
C13	C8	doub	1.38Å	1.41Å	Aromatic
C1	C2	doub	1.40Å	1.37Å	Aromatic
C1	N3	sing	1.36Å	1.37Å	Aromatic
C2	C5	sing	1.46Å	1.44Å	Aromatic
C9	C8	sing	1.38Å	1.41Å	Aromatic
C8	C7	sing	1.51Å	1.52Å
N3	C6	sing	1.37Å	1.38Å	Aromatic
C5	C6	doub	1.34Å	1.37Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C10	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C20	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å
N2	H14	sing	0.97Å	1.00Å
N3	H15	sing	0.97Å	1.00Å
N4	H16	sing	0.97Å	1.00Å
N4	H17	sing	0.97Å	1.00Å
N5	H18	sing	0.97Å	1.00Å
O3	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C20	C19	119.6°	120.3°
C20	C21	C16	121.0°	120.1°
C20	C21	H2	119.5°	119.9°
C21	C20	H9	120.2°	119.9°
C20	C19	C18	120.0°	120.1°
C20	C19	H8	120.0°	120.0°
C19	C20	H9	120.2°	119.8°
C21	C16	C15	117.2°	120.0°
C21	C16	C17	119.8°	119.9°
C16	C21	H2	119.5°	120.0°
O2	C14	N5	121.9°	120.0°
O2	C14	C11	120.0°	120.0°
C19	C18	C17	121.2°	119.9°
C19	C18	H7	119.4°	120.1°
C18	C19	H8	120.0°	119.9°
C15	C16	C17	123.0°	120.1°
C16	C15	N5	114.9°	109.5°
C16	C15	H5	108.1°	109.4°
C16	C15	H6	108.1°	109.4°
C16	C17	C18	118.4°	119.7°
C16	C17	C22	123.0°	120.1°
C15	N5	C14	121.9°	120.0°
N5	C15	H5	108.1°	109.5°
N5	C15	H6	108.1°	109.5°
C15	N5	H18	119.0°	120.0°
O4	C22	C17	123.1°	120.0°
O4	C22	O3	122.6°	120.0°
N4	C4	N2	111.5°	118.9°
N4	C4	N1	124.2°	118.9°
C4	N4	H16	120.0°	120.0°
C4	N4	H17	120.0°	120.0°
C18	C17	C22	118.6°	120.1°
C17	C18	H7	119.4°	120.1°
C17	C22	O3	114.3°	120.0°
C22	O3	H19	109.5°	117.0°
N5	C14	C11	118.1°	120.0°
C14	N5	H18	119.0°	120.0°
C14	C11	C12	118.1°	120.1°
C14	C11	C10	123.0°	120.1°
N2	C4	N1	124.2°	122.2°
C4	N2	C3	122.6°	120.2°
C4	N2	H14	118.7°	120.0°
C4	N1	C1	114.8°	121.2°
N2	C3	O1	121.7°	120.9°
N2	C3	C2	115.4°	118.3°
C3	N2	H14	118.7°	119.9°
C12	C11	C10	118.9°	119.8°
C11	C12	C13	120.8°	119.8°
C11	C12	H3	119.6°	120.1°
C11	C10	C9	120.2°	119.8°
C11	C10	H1	119.9°	120.1°
C12	C13	C8	120.4°	120.1°
C13	C12	H3	119.6°	120.1°
C12	C13	H4	119.8°	119.9°
N1	C1	C2	126.1°	119.2°
N1	C1	N3	125.7°	133.6°
O1	C3	C2	122.9°	120.9°
C3	C2	C1	116.9°	119.1°
C3	C2	C5	135.4°	134.6°
C10	C9	C8	120.5°	120.1°
C9	C10	H1	119.9°	120.1°
C10	C9	H13	119.8°	119.9°
C13	C8	C9	119.2°	120.3°
C13	C8	C7	118.9°	119.8°
C8	C13	H4	119.8°	120.0°
C2	C1	N3	108.2°	107.2°
C1	C2	C5	107.7°	106.3°
C1	N3	C6	109.2°	110.1°
C1	N3	H15	125.4°	124.9°
C2	C5	C6	106.6°	106.7°
C2	C5	C7	127.2°	126.7°
C9	C8	C7	121.9°	119.9°
C8	C9	H13	119.8°	120.0°
C8	C7	C5	108.8°	109.5°
C8	C7	H11	109.7°	109.5°
C8	C7	H12	109.6°	109.5°
N3	C6	C5	108.3°	109.6°
N3	C6	H10	125.8°	125.2°
C6	N3	H15	125.4°	124.9°
C6	C5	C7	126.2°	126.6°
C5	C6	H10	125.8°	125.2°
C5	C7	H11	109.6°	109.5°
C5	C7	H12	109.7°	109.4°
H5	C15	H6	109.4°	109.5°
H11	C7	H12	109.5°	109.5°
H16	N4	H17	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C20	C19	H9	180.0°	179.4°
C20	C21	C16	H2	180.0°	179.6°
C21	C20	C19	C18	0.1°	0.7°
C20	C21	C16	C15	180.0°	179.7°
C20	C21	C16	C17	0.2°	0.4°
C21	C20	C19	H8	179.9°	179.7°
C19	C20	C21	C16	0.1°	0.7°
C20	C19	C18	H8	180.0°	179.7°
C20	C19	C18	C17	0.3°	0.4°
C19	C20	C21	H2	179.9°	179.7°
C20	C19	C18	H7	179.8°	179.7°
C21	C16	C15	C17	179.8°	179.9°
C21	C16	C15	N5	64.6°	100.0°
C21	C16	C17	C18	0.4°	0.1°
C21	C16	C17	C22	179.7°	180.0°
C21	C16	C15	H5	174.6°	20.1°
C21	C16	C15	H6	56.2°	140.0°
C16	C21	C20	H9	179.9°	179.9°
O2	C14	N5	C15	0.6°	0.0°
O2	C14	N5	C11	180.0°	179.9°
O2	C14	C11	C12	30.8°	0.1°
O2	C14	C11	C10	149.0°	180.0°
O2	C14	N5	H18	179.5°	179.9°
C19	C18	C17	C16	0.4°	0.1°
C19	C18	C17	H7	180.0°	179.9°
C19	C18	C17	C22	179.8°	180.0°
C18	C19	C20	H9	179.8°	180.0°
C16	C15	N5	H5	120.8°	120.0°
C16	C15	N5	H6	120.8°	119.9°
C15	C16	C17	C18	179.9°	180.0°
C15	C16	C17	C22	0.5°	0.0°
C16	C15	N5	C14	139.5°	180.0°
C15	C16	C21	H2	0.0°	0.1°
C16	C15	H5	H6	117.5°	119.9°
C16	C15	N5	H18	40.5°	0.1°
C17	C16	C15	N5	115.1°	79.9°
C16	C17	C22	O4	115.6°	0.0°
C16	C17	C18	C22	179.4°	179.9°
C16	C17	C22	O3	64.9°	180.0°
C17	C16	C21	H2	179.8°	180.0°
C17	C16	C15	H5	5.7°	160.0°
C17	C16	C15	H6	124.0°	40.0°
C16	C17	C18	H7	179.6°	180.0°
C15	N5	C14	H18	180.0°	179.9°
C15	N5	C14	C11	179.5°	179.9°
N5	C15	H5	H6	117.5°	120.1°
O4	C22	C17	C18	63.8°	180.0°
O4	C22	C17	O3	179.6°	180.0°
O4	C22	O3	H19	0.0°	0.0°
N4	C4	N2	N1	179.8°	179.4°
N4	C4	N2	C3	179.8°	180.0°
N4	C4	N1	C1	179.9°	179.8°
N4	C4	N2	H14	0.2°	0.7°
C4	N4	H16	H17	180.0°	180.0°
C18	C17	C22	O3	115.7°	0.0°
C17	C18	C19	H8	179.7°	180.0°
C22	C17	C18	H7	0.2°	0.1°
C17	C22	O3	H19	179.6°	180.0°
N5	C14	C11	C12	149.3°	180.0°
N5	C14	C11	C10	31.0°	0.0°
C14	N5	C15	H5	99.7°	60.0°
C14	N5	C15	H6	18.7°	60.1°
C14	C11	C12	C10	179.7°	180.0°
C14	C11	C12	C13	180.0°	180.0°
C14	C11	C10	C9	179.9°	180.0°
C14	C11	C10	H1	0.2°	0.2°
C14	C11	C12	H3	0.0°	0.1°
C11	C14	N5	H18	0.5°	0.0°
C4	N2	C3	H14	180.0°	179.3°
N2	C4	N1	C1	0.1°	0.4°
C4	N2	C3	O1	179.9°	179.6°
C4	N2	C3	C2	0.1°	0.4°
N2	C4	N4	H16	179.8°	0.0°
N2	C4	N4	H17	0.2°	180.0°
N1	C4	N2	C3	0.0°	0.6°
C4	N1	C1	C2	0.2°	0.0°
C4	N1	C1	N3	180.0°	179.7°
N1	C4	N2	H14	180.0°	180.0°
N1	C4	N4	H16	0.0°	179.4°
N1	C4	N4	H17	180.0°	0.6°
N2	C3	O1	C2	180.0°	180.0°
N2	C3	C2	C1	0.0°	0.0°
N2	C3	C2	C5	179.8°	180.0°
C11	C12	C13	H3	180.0°	179.9°
C12	C11	C10	C9	0.1°	0.0°
C11	C12	C13	C8	0.2°	0.0°
C12	C11	C10	H1	179.9°	179.7°
C11	C12	C13	H4	179.8°	180.0°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C9	H1	180.0°	179.8°
C11	C10	C9	C8	0.1°	0.1°
C10	C11	C12	H3	179.7°	180.0°
C11	C10	C9	H13	179.9°	179.7°
C12	C13	C8	H4	180.0°	180.0°
C12	C13	C8	C9	0.0°	0.1°
C12	C13	C8	C7	179.3°	180.0°
N1	C1	C2	C3	0.2°	0.2°
N1	C1	C2	N3	179.8°	179.7°
N1	C1	C2	C5	180.0°	179.8°
N1	C1	N3	C6	180.0°	179.7°
N1	C1	N3	H15	0.0°	0.2°
O1	C3	C2	C1	180.0°	180.0°
O1	C3	C2	C5	0.2°	0.0°
O1	C3	N2	H14	0.1°	0.2°
C3	C2	C1	C5	179.9°	180.0°
C3	C2	C1	N3	180.0°	180.0°
C3	C2	C5	C6	179.8°	179.9°
C3	C2	C5	C7	0.5°	0.0°
C2	C3	N2	H14	179.9°	179.7°
C10	C9	C8	C13	0.1°	0.1°
C10	C9	C8	H13	180.0°	179.7°
C10	C9	C8	C7	179.4°	180.0°
C13	C8	C9	C7	179.3°	179.9°
C13	C8	C7	C5	34.3°	90.1°
C8	C13	C12	H3	179.8°	180.0°
C13	C8	C7	H11	154.2°	30.0°
C13	C8	C7	H12	85.6°	150.0°
C13	C8	C9	H13	179.9°	179.8°
C2	C1	N3	C6	0.2°	0.0°
C1	C2	C5	C6	0.0°	0.1°
C1	C2	C5	C7	179.4°	180.0°
C2	C1	N3	H15	179.8°	179.9°
N3	C1	C2	C5	0.1°	0.0°
C1	N3	C6	H15	180.0°	179.9°
C1	N3	C6	C5	0.1°	0.1°
C1	N3	C6	H10	179.9°	180.0°
C2	C5	C7	C8	58.7°	84.9°
C2	C5	C6	N3	0.1°	0.1°
C2	C5	C6	C7	179.4°	179.9°
C2	C5	C6	H10	179.9°	180.0°
C2	C5	C7	H11	61.2°	155.0°
C2	C5	C7	H12	178.6°	35.0°
C9	C8	C7	C5	145.0°	90.0°
C8	C9	C10	H1	179.9°	179.7°
C9	C8	C13	H4	180.0°	180.0°
C9	C8	C7	H11	25.1°	150.0°
C9	C8	C7	H12	95.1°	29.9°
C8	C7	C5	C6	120.5°	95.0°
C8	C7	C5	H11	119.9°	120.1°
C8	C7	C5	H12	119.9°	120.0°
C7	C8	C13	H4	0.7°	0.0°
C8	C7	H11	H12	120.3°	120.0°
C7	C8	C9	H13	0.5°	0.3°
N3	C6	C5	H10	180.0°	179.9°
N3	C6	C5	C7	179.5°	180.0°
C6	C5	C7	H11	119.6°	25.0°
C6	C5	C7	H12	0.6°	145.0°
C5	C6	N3	H15	179.9°	180.0°
C7	C5	C6	H10	0.5°	0.1°
C5	C7	H11	H12	120.3°	119.9°
H1	C10	C9	H13	0.1°	0.0°
H2	C21	C20	H9	0.1°	0.3°
H3	C12	C13	H4	0.2°	0.0°
H5	C15	N5	H18	80.3°	119.9°
H6	C15	N5	H18	161.3°	120.0°
H7	C18	C19	H8	0.3°	0.1°
H8	C19	C20	H9	0.2°	0.3°
H10	C6	N3	H15	0.1°	0.1°

Release date:	2019-10-02
Definition date:	2019-06-24
Last modified:	2019-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	6PFA