FOJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F4	C9	sing	1.40Å	1.37Å
F3	C9	sing	1.40Å	1.38Å
C9	C1	sing	1.51Å	1.52Å
O4	C13	sing	1.36Å	1.36Å
O4	C2	sing	1.36Å	1.35Å
C14	C13	doub	1.39Å	1.37Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
F5	C15	sing	1.35Å	1.34Å
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C7	sing	1.40Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.38Å	Aromatic
C15	C10	doub	1.38Å	1.39Å	Aromatic
O3	C6	sing	1.43Å	1.44Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C6	C5	sing	1.54Å	1.54Å
C12	C11	doub	1.40Å	1.39Å	Aromatic
C10	C11	sing	1.40Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C11	C16	sing	1.43Å	1.30Å
F1	C5	sing	1.40Å	1.30Å
C5	F2	sing	1.40Å	1.35Å
C5	S1	sing	1.83Å	1.67Å
C16	N1	trip	1.14Å	1.16Å
C3	C4	doub	1.38Å	1.43Å	Aromatic
C8	C4	sing	1.38Å	1.38Å	Aromatic
C8	S1	sing	1.78Å	1.67Å
S1	O2	doub	1.42Å	1.42Å
S1	O1	doub	1.42Å	1.38Å
C12	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
O3	H7	sing	0.97Å	0.95Å
C9	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F4	C9	F3	115.4°	109.4°
F4	C9	C1	119.6°	109.5°
F4	C9	H8	95.4°	109.5°
F3	C9	C1	122.6°	109.5°
F3	C9	H8	95.4°	109.5°
C9	C1	C2	128.2°	119.4°
C9	C1	C7	115.3°	119.5°
C1	C9	H8	94.9°	109.5°
C13	O4	C2	119.1°	118.0°
O4	C13	C14	121.6°	119.9°
O4	C13	C12	115.7°	120.0°
O4	C2	C1	116.2°	119.8°
O4	C2	C3	122.8°	119.9°
C13	C14	C15	119.1°	120.2°
C14	C13	C12	122.8°	120.0°
C13	C14	H2	120.4°	119.9°
C14	C15	F5	119.2°	120.0°
C14	C15	C10	120.1°	120.2°
C15	C14	H2	120.5°	119.9°
F5	C15	C10	120.6°	119.9°
C2	C1	C7	116.4°	121.0°
C1	C2	C3	121.0°	120.3°
C1	C7	C6	122.9°	126.5°
C1	C7	C8	124.3°	117.7°
C13	C12	C11	117.7°	119.9°
C13	C12	H1	121.1°	120.0°
C15	C10	C11	119.9°	119.9°
C15	C10	H3	120.1°	120.1°
O3	C6	C7	111.0°	109.2°
O3	C6	C5	111.8°	109.2°
O3	C6	H6	110.2°	109.2°
C6	O3	H7	109.5°	114.0°
C2	C3	C4	120.5°	119.1°
C2	C3	H4	119.7°	120.5°
C7	C6	C5	105.5°	110.9°
C6	C7	C8	112.8°	115.7°
C7	C6	H6	109.4°	109.1°
C6	C5	F1	108.7°	111.2°
C6	C5	F2	110.3°	111.2°
C6	C5	S1	105.0°	100.6°
C5	C6	H6	108.8°	109.2°
C12	C11	C10	120.4°	119.8°
C12	C11	C16	120.4°	120.1°
C11	C12	H1	121.2°	120.1°
C10	C11	C16	119.2°	120.1°
C11	C10	H3	120.0°	120.0°
C7	C8	C4	120.5°	121.5°
C7	C8	S1	110.3°	107.9°
C11	C16	N1	177.8°	179.9°
F1	C5	F2	108.9°	111.1°
F1	C5	S1	107.8°	111.2°
F2	C5	S1	115.9°	111.2°
C5	S1	C8	96.9°	97.2°
C5	S1	O2	104.8°	111.5°
C5	S1	O1	119.7°	111.8°
C3	C4	C8	117.2°	120.3°
C4	C3	H4	119.7°	120.4°
C3	C4	H5	121.4°	119.8°
C4	C8	S1	129.1°	130.6°
C8	C4	H5	121.4°	119.8°
C8	S1	O2	106.1°	105.5°
C8	S1	O1	104.2°	105.5°
O2	S1	O1	121.5°	121.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F4	C9	F3	C1	162.1°	120.0°
F4	C9	F3	H8	98.6°	120.0°
F4	C9	C1	H8	99.1°	120.0°
F4	C9	C1	C2	38.4°	120.0°
F4	C9	C1	C7	137.1°	60.2°
F3	C9	C1	H8	99.6°	120.0°
F3	C9	C1	C2	123.0°	120.0°
F3	C9	C1	C7	61.6°	59.7°
C9	C1	C2	O4	2.6°	0.1°
C9	C1	C2	C7	175.4°	179.8°
C9	C1	C2	C3	176.5°	179.8°
C9	C1	C7	C6	3.6°	0.6°
C9	C1	C7	C8	176.7°	179.9°
O4	C13	C14	C12	178.1°	180.0°
O4	C13	C14	C15	178.0°	180.0°
C13	O4	C2	C1	179.4°	174.0°
C13	O4	C2	C3	1.5°	6.3°
O4	C13	C12	C11	178.5°	180.0°
O4	C13	C12	H1	1.5°	0.0°
O4	C13	C14	H2	2.0°	0.0°
C2	O4	C13	C14	105.1°	112.4°
O4	C2	C1	C3	179.2°	179.7°
O4	C2	C1	C7	178.0°	179.9°
C2	O4	C13	C12	76.7°	67.6°
O4	C2	C3	C4	179.6°	179.9°
O4	C2	C3	H4	0.5°	0.1°
C13	C14	C15	H2	180.0°	180.0°
C13	C14	C15	F5	179.5°	180.0°
C13	C14	C15	C10	0.7°	0.3°
C14	C13	C12	C11	0.3°	0.0°
C14	C13	C12	H1	179.7°	180.0°
C14	C15	F5	C10	179.9°	179.8°
C15	C14	C13	C12	0.0°	0.0°
C14	C15	C10	C11	1.0°	0.5°
C14	C15	C10	H3	179.0°	180.0°
F5	C15	C10	C11	179.2°	179.7°
F5	C15	C14	H2	0.6°	0.0°
F5	C15	C10	H3	0.8°	0.2°
C2	C1	C7	C6	179.6°	179.6°
C2	C1	C7	C8	0.7°	0.1°
C1	C2	C3	C4	0.5°	0.4°
C1	C2	C3	H4	179.6°	179.5°
C2	C1	C9	H8	137.4°	0.0°
C1	C7	C6	O3	78.7°	39.7°
C7	C1	C2	C3	1.1°	0.4°
C1	C7	C6	C8	179.8°	179.5°
C1	C7	C6	C5	160.0°	160.1°
C1	C7	C8	C4	1.5°	0.2°
C1	C7	C8	S1	179.7°	179.5°
C1	C7	C6	H6	43.1°	79.6°
C7	C1	C9	H8	38.0°	179.8°
C13	C12	C11	H1	180.0°	180.0°
C13	C12	C11	C10	0.0°	0.2°
C13	C12	C11	C16	178.3°	180.0°
C12	C13	C14	H2	180.0°	179.9°
C15	C10	C11	C12	0.6°	0.5°
C15	C10	C11	H3	180.0°	179.5°
C15	C10	C11	C16	179.0°	179.7°
C10	C15	C14	H2	179.3°	179.8°
O3	C6	C7	C5	121.3°	120.4°
O3	C6	C7	H6	121.8°	119.3°
O3	C6	C5	H6	121.9°	119.3°
O3	C6	C7	C8	101.5°	140.8°
O3	C6	C5	F1	154.4°	94.2°
O3	C6	C5	F2	35.1°	30.2°
O3	C6	C5	S1	90.5°	148.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C8	2.5°	0.1°
C2	C3	C4	H5	177.5°	179.8°
C7	C6	C5	H6	117.3°	120.3°
C7	C6	C5	F1	84.8°	145.4°
C7	C6	C5	F2	155.9°	90.3°
C7	C6	C5	S1	30.3°	27.6°
C6	C7	C8	C4	178.3°	179.3°
C6	C7	C8	S1	0.1°	0.9°
C7	C6	O3	H7	180.0°	180.0°
C5	C6	C7	C8	19.8°	20.4°
C6	C5	F1	F2	120.2°	124.4°
C6	C5	F1	S1	113.3°	111.2°
C6	C5	F2	S1	119.1°	111.2°
C6	C5	S1	C8	28.0°	24.2°
C6	C5	S1	O2	80.7°	134.0°
C6	C5	S1	O1	138.7°	85.7°
C5	C6	O3	H7	62.5°	58.6°
C12	C11	C10	C16	178.4°	179.8°
C12	C11	C16	N1	97.7°	57.3°
C12	C11	C10	H3	179.4°	180.0°
C10	C11	C16	N1	83.9°	122.5°
C10	C11	C12	H1	179.9°	179.8°
C7	C8	S1	C5	17.5°	14.7°
C7	C8	C4	C3	3.0°	0.2°
C7	C8	C4	S1	177.8°	179.7°
C7	C8	S1	O2	90.1°	129.5°
C7	C8	S1	O1	140.5°	100.3°
C7	C8	C4	H5	177.0°	179.9°
C8	C7	C6	H6	136.7°	99.9°
C16	C11	C12	H1	1.7°	0.0°
C16	C11	C10	H3	1.0°	0.2°
F1	C5	F2	S1	121.7°	124.4°
F1	C5	S1	C8	87.7°	142.0°
F1	C5	S1	O2	163.5°	108.2°
F1	C5	S1	O1	22.9°	32.1°
F1	C5	C6	H6	32.5°	25.1°
F2	C5	S1	C8	150.0°	93.7°
F2	C5	S1	O2	41.3°	16.1°
F2	C5	S1	O1	99.3°	156.4°
F2	C5	C6	H6	86.8°	149.5°
C5	S1	C8	C4	160.5°	165.0°
C5	S1	C8	O2	107.6°	114.7°
C5	S1	C8	O1	123.1°	115.0°
C5	S1	O2	O1	139.7°	135.7°
S1	C5	C6	H6	147.6°	92.7°
C3	C4	C8	H5	180.0°	179.9°
C3	C4	C8	S1	179.2°	179.5°
C4	C8	S1	O2	91.9°	50.3°
C4	C8	S1	O1	37.4°	80.0°
C8	C4	C3	H4	177.5°	179.9°
C8	S1	O2	O1	118.4°	119.9°
S1	C8	C4	H5	0.8°	0.5°
H4	C3	C4	H5	2.5°	0.2°
H6	C6	O3	H7	58.7°	60.7°

Release date:	2018-10-31
Definition date:	2018-04-11
Last modified:	2018-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	6D09