US9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C5	sing	1.39Å	1.38Å	Aromatic
C8	C2	sing	1.39Å	1.38Å	Aromatic
O2	C5	sing	1.36Å	1.42Å
O2	C6	sing	1.43Å	1.35Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C2	N1	sing	1.40Å	1.40Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
N1	C1	sing	1.35Å	1.35Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.53Å	1.52Å
C15	C9	sing	1.53Å	1.54Å
F3	C6	sing	1.40Å	1.33Å
C14	C13	sing	1.53Å	1.52Å
C6	F1	sing	1.40Å	1.33Å
C6	F2	sing	1.40Å	1.30Å
C9	C1	sing	1.51Å	1.51Å
C9	C10	sing	1.53Å	1.52Å
C1	O1	doub	1.21Å	1.23Å
C13	N2	sing	1.47Å	1.47Å
N2	C10	sing	1.47Å	1.46Å
N2	S1	sing	1.66Å	1.64Å
O3	S1	doub	1.42Å	1.43Å
S1	O4	doub	1.42Å	1.42Å
S1	C11	sing	1.81Å	1.78Å
C11	C12	sing	1.53Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C5	119.5°	120.0°
C7	C8	C2	120.5°	120.0°
C8	C7	H3	120.3°	120.0°
C7	C8	H4	119.8°	120.0°
C7	C5	O2	118.5°	120.0°
C7	C5	C4	120.8°	120.1°
C5	C7	H3	120.2°	120.0°
C8	C2	N1	118.0°	120.0°
C8	C2	C3	120.1°	120.0°
C2	C8	H4	119.8°	120.0°
C5	O2	C6	116.7°	117.0°
O2	C5	C4	120.6°	120.0°
O2	C6	F3	111.9°	109.5°
O2	C6	F1	114.7°	109.5°
O2	C6	F2	109.1°	109.4°
C5	C4	C3	119.4°	120.0°
C5	C4	H2	120.3°	120.0°
N1	C2	C3	121.8°	120.0°
C2	N1	C1	124.1°	120.0°
C2	N1	H1	118.0°	120.0°
C2	C3	C4	119.7°	120.0°
C2	C3	H11	120.1°	120.0°
N1	C1	C9	114.5°	120.0°
N1	C1	O1	123.1°	119.9°
C1	N1	H1	118.0°	120.0°
C3	C4	H2	120.3°	120.0°
C4	C3	H11	120.1°	120.0°
C14	C15	C9	112.5°	109.5°
C15	C14	C13	110.4°	109.3°
C14	C15	H9	108.7°	109.4°
C14	C15	H10	108.7°	109.5°
C15	C14	H18	109.2°	109.4°
C15	C14	H19	109.2°	109.5°
C15	C9	C1	111.5°	109.5°
C15	C9	C10	112.1°	109.3°
C9	C15	H9	108.7°	109.5°
C9	C15	H10	108.7°	109.4°
C15	C9	H12	108.6°	109.5°
F3	C6	F1	108.1°	109.5°
F3	C6	F2	107.8°	109.5°
C14	C13	N2	110.5°	108.8°
C14	C13	H7	109.2°	109.5°
C14	C13	H8	109.2°	109.7°
C13	C14	H18	109.2°	109.6°
C13	C14	H19	109.2°	109.5°
F1	C6	F2	104.8°	109.5°
C1	C9	C10	106.8°	109.5°
C9	C1	O1	122.4°	120.0°
C1	C9	H12	109.0°	109.5°
C9	C10	N2	109.3°	108.9°
C9	C10	H5	109.5°	109.6°
C9	C10	H6	109.5°	109.6°
C10	C9	H12	108.8°	109.5°
C13	N2	C10	111.4°	118.7°
C13	N2	S1	120.1°	120.7°
N2	C13	H7	109.2°	109.6°
N2	C13	H8	109.2°	109.6°
C10	N2	S1	114.0°	120.6°
N2	C10	H5	109.5°	109.6°
N2	C10	H6	109.5°	109.6°
N2	S1	O3	106.4°	104.3°
N2	S1	O4	108.8°	104.2°
N2	S1	C11	107.3°	104.4°
O3	S1	O4	120.4°	121.0°
O3	S1	C11	107.6°	110.6°
O4	S1	C11	105.7°	110.6°
S1	C11	C12	109.2°	109.5°
S1	C11	H13	109.6°	109.5°
S1	C11	H14	109.5°	109.5°
C12	C11	H13	109.5°	109.5°
C12	C11	H14	109.5°	109.5°
C11	C12	H15	109.5°	109.4°
C11	C12	H16	109.5°	109.5°
C11	C12	H17	109.4°	109.5°
H5	C10	H6	109.5°	109.6°
H7	C13	H8	109.5°	109.6°
H9	C15	H10	109.4°	109.4°
H13	C11	H14	109.5°	109.4°
H15	C12	H16	109.5°	109.5°
H15	C12	H17	109.5°	109.5°
H16	C12	H17	109.5°	109.5°
H18	C14	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C5	H3	180.0°	179.9°
C7	C8	C2	H4	180.0°	180.0°
C8	C7	C5	O2	178.5°	180.0°
C8	C7	C5	C4	0.8°	0.0°
C7	C8	C2	N1	180.0°	180.0°
C7	C8	C2	C3	0.5°	0.0°
C5	C7	C8	C2	0.3°	0.0°
C7	C5	O2	C4	177.8°	180.0°
C7	C5	O2	C6	91.9°	0.0°
C7	C5	C4	C3	1.4°	0.0°
C7	C5	C4	H2	178.6°	179.7°
C5	C7	C8	H4	179.7°	179.9°
C8	C2	N1	C3	179.5°	179.9°
C8	C2	N1	C1	145.2°	35.1°
C8	C2	C3	C4	1.1°	0.0°
C8	C2	N1	H1	34.7°	144.6°
C2	C8	C7	H3	179.7°	180.0°
C8	C2	C3	H11	178.9°	179.7°
O2	C5	C4	C3	179.1°	180.0°
C5	O2	C6	F3	176.5°	60.0°
C5	O2	C6	F1	52.8°	60.0°
C5	O2	C6	F2	64.3°	180.0°
O2	C5	C4	H2	0.9°	0.3°
O2	C5	C7	H3	1.5°	0.1°
C6	O2	C5	C4	85.9°	180.0°
O2	C6	F3	F1	127.3°	120.0°
O2	C6	F3	F2	120.0°	119.9°
O2	C6	F1	F2	119.6°	120.0°
C5	C4	C3	C2	1.6°	0.0°
C5	C4	C3	H2	180.0°	179.8°
C4	C5	C7	H3	179.2°	180.0°
C5	C4	C3	H11	178.4°	179.7°
C2	N1	C1	H1	180.0°	179.7°
N1	C2	C3	C4	179.4°	180.0°
C2	N1	C1	C9	176.2°	175.6°
C2	N1	C1	O1	2.9°	4.4°
N1	C2	C8	H4	0.0°	0.0°
N1	C2	C3	H11	0.6°	0.3°
C3	C2	N1	C1	35.3°	144.9°
C2	C3	C4	H11	180.0°	179.7°
C3	C2	N1	H1	144.8°	35.3°
C2	C3	C4	H2	178.4°	179.7°
C3	C2	C8	H4	179.5°	179.9°
N1	C1	C9	C15	95.3°	60.0°
N1	C1	C9	O1	179.1°	180.0°
N1	C1	C9	C10	142.0°	179.8°
N1	C1	C9	H12	24.6°	60.1°
C14	C15	C9	H9	120.5°	120.0°
C14	C15	C9	H10	120.5°	120.1°
C15	C14	C13	H18	120.2°	119.9°
C15	C14	C13	H19	120.1°	120.0°
C14	C15	C9	C1	167.9°	178.8°
C14	C15	C9	C10	48.3°	61.2°
C15	C14	C13	N2	55.7°	54.7°
C15	C14	C13	H7	64.4°	174.5°
C15	C14	C13	H8	175.8°	65.2°
C14	C15	H9	H10	118.6°	120.0°
C14	C15	C9	H12	72.0°	58.7°
C15	C14	H18	H19	119.5°	120.1°
C9	C15	C14	C13	48.4°	61.3°
C15	C9	C1	C10	122.7°	119.8°
C15	C9	C1	H12	119.9°	120.0°
C15	C9	C10	H12	120.2°	119.9°
C15	C9	C1	O1	83.8°	120.0°
C15	C9	C10	N2	53.9°	54.6°
C15	C9	C10	H5	173.9°	174.4°
C15	C9	C10	H6	66.1°	65.3°
C9	C15	H9	H10	118.6°	120.0°
C9	C15	C14	H18	168.6°	58.6°
C9	C15	C14	H19	71.8°	178.7°
F3	C6	F1	F2	114.8°	120.0°
C14	C13	N2	H7	120.1°	119.7°
C14	C13	N2	H8	120.2°	119.9°
C14	C13	N2	C10	64.1°	53.6°
C14	C13	N2	S1	158.8°	126.4°
C14	C13	H7	H8	119.6°	120.4°
C13	C14	C15	H9	168.9°	58.7°
C13	C14	C15	H10	72.1°	178.6°
C13	C14	H18	H19	119.6°	120.1°
C1	C9	C10	H12	117.5°	120.1°
C1	C9	C10	N2	176.2°	174.5°
C9	C1	N1	H1	3.8°	4.6°
C1	C9	C10	H5	63.8°	65.6°
C1	C9	C10	H6	56.3°	54.6°
C1	C9	C15	H9	71.6°	61.2°
C1	C9	C15	H10	47.4°	58.7°
C10	C9	C1	O1	38.9°	0.2°
C9	C10	N2	C13	62.3°	53.6°
C9	C10	N2	H5	120.0°	119.9°
C9	C10	N2	H6	120.0°	119.9°
C9	C10	N2	S1	157.8°	126.5°
C9	C10	H5	H6	120.1°	120.2°
C10	C9	C15	H9	168.7°	58.8°
C10	C9	C15	H10	72.2°	178.7°
O1	C1	N1	H1	177.0°	175.3°
O1	C1	C9	H12	156.3°	119.9°
C13	N2	C10	S1	139.9°	179.9°
C13	N2	S1	O3	41.9°	153.9°
C13	N2	S1	O4	173.0°	26.0°
C13	N2	S1	C11	73.1°	90.0°
C13	N2	C10	H5	177.7°	173.5°
C13	N2	C10	H6	57.6°	66.3°
N2	C13	H7	H8	119.5°	120.4°
N2	C13	C14	H18	175.8°	65.2°
N2	C13	C14	H19	64.5°	174.7°
C10	N2	S1	O3	177.9°	26.0°
C10	N2	S1	O4	50.9°	153.9°
C10	N2	S1	C11	63.0°	90.1°
N2	C10	H5	H6	120.1°	120.3°
C10	N2	C13	H7	56.0°	173.4°
C10	N2	C13	H8	175.7°	66.3°
N2	C10	C9	H12	66.3°	65.3°
N2	S1	O3	O4	124.3°	116.7°
N2	S1	O3	C11	114.8°	111.8°
N2	S1	O4	C11	115.0°	111.7°
N2	S1	C11	C12	168.7°	180.0°
S1	N2	C10	H5	37.8°	6.6°
S1	N2	C10	H6	82.2°	113.6°
S1	N2	C13	H7	81.1°	6.7°
S1	N2	C13	H8	38.6°	113.7°
N2	S1	C11	H13	48.8°	60.0°
N2	S1	C11	H14	71.3°	60.0°
O3	S1	O4	C11	121.9°	131.5°
O3	S1	C11	C12	77.1°	68.4°
O3	S1	C11	H13	162.9°	171.6°
O3	S1	C11	H14	42.8°	51.7°
O4	S1	C11	C12	52.7°	68.4°
O4	S1	C11	H13	67.3°	51.6°
O4	S1	C11	H14	172.6°	171.6°
S1	C11	C12	H13	120.0°	120.0°
S1	C11	C12	H14	119.9°	120.0°
S1	C11	H13	H14	120.1°	120.0°
S1	C11	C12	H15	180.0°	60.0°
S1	C11	C12	H16	60.0°	180.0°
S1	C11	C12	H17	60.0°	60.0°
C12	C11	H13	H14	120.1°	120.0°
C11	C12	H15	H16	120.0°	120.0°
C11	C12	H15	H17	120.0°	120.0°
C11	C12	H16	H17	120.0°	120.0°
H2	C4	C3	H11	1.6°	0.1°
H3	C7	C8	H4	0.3°	0.0°
H5	C10	C9	H12	53.7°	54.5°
H6	C10	C9	H12	173.8°	174.8°
H7	C13	C14	H18	55.7°	54.5°
H7	C13	C14	H19	175.4°	65.6°
H8	C13	C14	H18	64.0°	174.9°
H8	C13	C14	H19	55.7°	54.8°
H9	C15	C9	H12	48.4°	178.7°
H9	C15	C14	H18	71.0°	178.7°
H9	C15	C14	H19	48.7°	61.3°
H10	C15	C9	H12	167.5°	61.3°
H10	C15	C14	H18	48.1°	61.4°
H10	C15	C14	H19	167.8°	58.7°
H13	C11	C12	H15	60.0°	60.0°
H13	C11	C12	H16	180.0°	60.0°
H13	C11	C12	H17	60.0°	180.0°
H14	C11	C12	H15	60.0°	180.0°
H14	C11	C12	H16	60.0°	60.0°
H14	C11	C12	H17	179.9°	60.0°
H15	C12	H16	H17	120.0°	120.0°

Release date:	2023-05-10
Definition date:	2022-08-24
Last modified:	2023-05-05
Release status:	REL
Processing site:	RCSB
Derived from:	8DF6