FXU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F18	C15	sing	1.40Å	1.32Å
C21	S19	sing	1.81Å	1.66Å
F16	C15	sing	1.40Å	1.32Å
O22	S19	doub	1.42Å	1.41Å
C15	F17	sing	1.40Å	1.33Å
C15	O14	sing	1.43Å	1.43Å
S19	O20	doub	1.42Å	1.43Å
S19	C12	sing	1.81Å	1.66Å
O14	C2	sing	1.36Å	1.36Å
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.37Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.53Å	1.52Å
C11	C9	sing	1.53Å	1.54Å
C3	C4	doub	1.39Å	1.38Å	Aromatic
C5	C4	sing	1.39Å	1.43Å	Aromatic
C4	N7	sing	1.40Å	1.37Å
N7	C8	sing	1.35Å	1.35Å
O13	C8	doub	1.21Å	1.23Å
C8	C9	sing	1.51Å	1.49Å
C9	N10	sing	1.47Å	1.49Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
N7	H5	sing	0.97Å	1.00Å
C9	H6	sing	1.09Å	1.10Å
N10	H7	sing	1.01Å	1.00Å
N10	H8	sing	1.01Å	1.00Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å
C21	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F18	C15	F16	105.7°	109.5°
F18	C15	F17	110.0°	109.5°
F18	C15	O14	112.4°	109.4°
C21	S19	O22	107.2°	108.6°
C21	S19	O20	111.1°	108.6°
C21	S19	C12	110.1°	101.9°
S19	C21	H14	109.5°	109.5°
S19	C21	H15	109.5°	109.5°
S19	C21	H16	109.5°	109.5°
F16	C15	F17	113.1°	109.5°
F16	C15	O14	110.4°	109.4°
O22	S19	O20	110.9°	119.2°
O22	S19	C12	111.5°	108.6°
F17	C15	O14	105.4°	109.5°
C15	O14	C2	123.7°	117.0°
O20	S19	C12	106.0°	108.6°
S19	C12	C11	113.1°	109.5°
S19	C12	H12	108.6°	109.4°
S19	C12	H13	108.6°	109.5°
O14	C2	C1	123.5°	120.0°
O14	C2	C3	115.5°	120.1°
C2	C1	C6	118.7°	120.1°
C1	C2	C3	120.9°	119.9°
C2	C1	H1	120.6°	120.0°
C1	C6	C5	120.8°	120.1°
C6	C1	H1	120.6°	119.9°
C1	C6	H4	119.6°	120.0°
C2	C3	C4	122.1°	119.9°
C2	C3	H2	119.0°	120.0°
C6	C5	C4	118.7°	120.1°
C6	C5	H3	120.7°	120.0°
C5	C6	H4	119.6°	119.9°
C12	C11	C9	113.2°	109.5°
C12	C11	H10	108.5°	109.5°
C12	C11	H11	108.5°	109.5°
C11	C12	H12	108.5°	109.5°
C11	C12	H13	108.5°	109.5°
C11	C9	C8	102.7°	109.5°
C11	C9	N10	110.9°	109.5°
C11	C9	H6	111.1°	109.5°
C9	C11	H10	108.5°	109.5°
C9	C11	H11	108.5°	109.5°
C3	C4	C5	118.8°	119.9°
C3	C4	N7	114.6°	120.1°
C4	C3	H2	119.0°	120.0°
C5	C4	N7	126.7°	120.0°
C4	C5	H3	120.6°	120.0°
C4	N7	C8	126.5°	120.0°
C4	N7	H5	116.8°	120.0°
N7	C8	O13	126.4°	120.0°
N7	C8	C9	117.0°	120.0°
C8	N7	H5	116.8°	120.0°
O13	C8	C9	116.4°	120.0°
C8	C9	N10	108.1°	109.4°
C8	C9	H6	111.8°	109.4°
N10	C9	H6	111.9°	109.5°
C9	N10	H7	109.5°	111.0°
C9	N10	H8	109.5°	111.0°
H7	N10	H8	109.5°	111.0°
H10	C11	H11	109.5°	109.4°
H12	C12	H13	109.5°	109.5°
H14	C21	H15	109.4°	109.4°
H14	C21	H16	109.5°	109.5°
H15	C21	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F18	C15	F16	F17	120.4°	120.1°
F18	C15	F16	O14	121.8°	119.9°
F18	C15	F17	O14	121.3°	120.0°
F18	C15	O14	C2	59.4°	180.0°
C21	S19	O22	O20	121.5°	125.0°
C21	S19	O22	C12	120.6°	110.1°
C21	S19	O20	C12	119.6°	110.1°
C21	S19	C12	C11	61.7°	180.0°
C21	S19	C12	H12	58.8°	60.0°
C21	S19	C12	H13	177.7°	60.0°
S19	C21	H14	H15	120.0°	120.0°
S19	C21	H14	H16	120.0°	120.0°
S19	C21	H15	H16	120.0°	120.0°
F16	C15	F17	O14	120.7°	120.0°
F16	C15	O14	C2	58.3°	60.0°
O22	S19	O20	C12	121.2°	125.0°
O22	S19	C12	C11	57.2°	65.5°
O22	S19	C12	H12	177.7°	174.5°
O22	S19	C12	H13	63.4°	54.5°
O22	S19	C21	H14	180.0°	174.5°
O22	S19	C21	H15	60.0°	54.6°
O22	S19	C21	H16	60.0°	65.5°
F17	C15	O14	C2	179.2°	60.0°
C15	O14	C2	C1	68.1°	0.0°
C15	O14	C2	C3	115.2°	180.0°
O20	S19	C12	C11	178.0°	65.5°
O20	S19	C12	H12	61.5°	54.5°
O20	S19	C12	H13	57.5°	174.5°
O20	S19	C21	H14	58.6°	54.5°
O20	S19	C21	H15	178.6°	174.5°
O20	S19	C21	H16	61.4°	65.5°
S19	C12	C11	H12	120.5°	119.9°
S19	C12	C11	H13	120.5°	120.0°
S19	C12	C11	C9	179.7°	180.0°
S19	C12	C11	H10	59.1°	60.0°
S19	C12	C11	H11	59.8°	60.0°
S19	C12	H12	H13	118.3°	120.0°
C12	S19	C21	H14	58.5°	60.0°
C12	S19	C21	H15	61.4°	59.9°
C12	S19	C21	H16	178.6°	180.0°
O14	C2	C1	C3	176.5°	180.0°
O14	C2	C1	C6	177.3°	180.0°
O14	C2	C3	C4	178.4°	180.0°
O14	C2	C1	H1	2.7°	0.3°
O14	C2	C3	H2	1.6°	0.0°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	C5	0.1°	0.0°
C1	C2	C3	C4	1.6°	0.0°
C1	C2	C3	H2	178.4°	180.0°
C2	C1	C6	H4	179.9°	180.0°
C6	C1	C2	C3	0.8°	0.0°
C1	C6	C5	H4	180.0°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H3	179.8°	180.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	1.5°	0.0°
C2	C3	C4	N7	178.9°	180.0°
C3	C2	C1	H1	179.2°	179.7°
C6	C5	C4	C3	0.6°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C6	C5	C4	N7	179.8°	180.0°
C5	C6	C1	H1	179.9°	179.7°
C12	C11	C9	H10	120.5°	120.0°
C12	C11	C9	H11	120.6°	120.0°
C12	C11	C9	C8	168.1°	175.0°
C12	C11	C9	N10	76.6°	65.0°
C12	C11	C9	H6	48.4°	55.0°
C12	C11	H10	H11	118.3°	120.0°
C11	C12	H12	H13	118.3°	120.1°
C11	C9	C8	N7	81.0°	80.0°
C11	C9	C8	O13	94.3°	100.0°
C11	C9	C8	N10	117.2°	120.0°
C11	C9	C8	H6	119.2°	120.0°
C11	C9	N10	H6	124.6°	120.0°
C11	C9	N10	H7	180.0°	63.9°
C11	C9	N10	H8	60.0°	60.0°
C9	C11	H10	H11	118.3°	120.0°
C9	C11	C12	H12	59.8°	60.1°
C9	C11	C12	H13	59.1°	60.0°
C3	C4	C5	N7	179.5°	179.9°
C3	C4	N7	C8	179.5°	33.4°
C3	C4	C5	H3	179.4°	179.9°
C3	C4	N7	H5	0.4°	146.7°
C5	C4	N7	C8	0.0°	146.7°
C5	C4	C3	H2	178.5°	180.0°
C4	C5	C6	H4	179.9°	180.0°
C5	C4	N7	H5	180.0°	33.2°
C4	N7	C8	H5	180.0°	179.9°
C4	N7	C8	O13	6.9°	5.2°
C4	N7	C8	C9	178.4°	174.7°
N7	C4	C3	H2	1.1°	0.0°
N7	C4	C5	H3	0.2°	0.0°
N7	C8	O13	C9	174.8°	179.9°
N7	C8	C9	N10	161.8°	160.0°
N7	C8	C9	H6	38.2°	40.1°
O13	C8	C9	N10	22.9°	20.1°
O13	C8	N7	H5	173.1°	174.7°
O13	C8	C9	H6	146.5°	140.0°
C8	C9	N10	H6	123.6°	119.9°
C9	C8	N7	H5	1.6°	5.4°
C8	C9	N10	H7	68.2°	176.0°
C8	C9	N10	H8	171.8°	60.1°
C8	C9	C11	H10	71.3°	55.0°
C8	C9	C11	H11	47.6°	65.0°
C9	N10	H7	H8	120.0°	123.9°
N10	C9	C11	H10	43.9°	175.0°
N10	C9	C11	H11	162.8°	55.0°
H1	C1	C6	H4	0.1°	0.3°
H3	C5	C6	H4	0.1°	0.0°
H6	C9	N10	H7	55.3°	56.1°
H6	C9	N10	H8	64.7°	180.0°
H6	C9	C11	H10	169.0°	65.0°
H6	C9	C11	H11	72.1°	175.0°
H10	C11	C12	H12	179.6°	179.9°
H10	C11	C12	H13	61.5°	60.0°
H11	C11	C12	H12	60.8°	60.0°
H11	C11	C12	H13	179.7°	180.0°
H14	C21	H15	H16	120.0°	120.0°

Release date:	2020-12-02
Definition date:	2020-07-08
Last modified:	2020-11-27
Release status:	REL
Processing site:	PDBJ
Derived from:	7CI4