A1JIG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.43Å	1.43Å
C	C1	sing	1.53Å	1.50Å
C1	S	sing	1.81Å	1.81Å
S	C2	sing	1.81Å	1.81Å
C2	C3	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.54Å
C4	N	sing	1.46Å	1.47Å
N	N1	sing	1.29Å	1.35Å	Aromatic
N1	N2	doub	1.29Å	1.31Å	Aromatic
N2	C5	sing	1.35Å	1.36Å	Aromatic
C5	C6	sing	1.48Å	1.47Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.37Å	Aromatic
F	C8	sing	1.35Å	1.34Å
C6	C9	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.37Å	Aromatic
F1	C10	sing	1.35Å	1.35Å
C10	C11	sing	1.39Å	1.37Å	Aromatic
C8	C11	doub	1.39Å	1.37Å	Aromatic
C11	F2	sing	1.35Å	1.34Å
C12	C5	doub	1.36Å	1.37Å	Aromatic
N	C12	sing	1.35Å	1.34Å	Aromatic
O1	C3	sing	1.43Å	1.43Å
C2	O2	sing	1.43Å	1.43Å
O2	C13	sing	1.43Å	1.44Å
C14	C13	sing	1.53Å	1.52Å
O3	C14	sing	1.43Å	1.42Å
C13	C15	sing	1.53Å	1.53Å
C15	C4	sing	1.53Å	1.53Å
O4	C15	sing	1.43Å	1.42Å
C4	H2	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C13	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C3	H1	sing	1.09Å	1.10Å
O1	H13	sing	0.97Å	0.95Å
O4	H17	sing	0.97Å	0.95Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
O3	H16	sing	0.97Å	0.95Å
C2	H	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
O	H5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	112.0°	109.5°
O	C	H6	108.8°	109.5°
O	C	H7	108.9°	109.5°
C	O	H5	109.5°	114.1°
C	C1	S	114.0°	109.5°
C	C1	H8	108.3°	109.5°
C	C1	H9	108.3°	109.4°
C1	C	H6	108.9°	109.5°
C1	C	H7	108.8°	109.4°
C1	S	C2	100.3°	103.0°
S	C1	H8	108.3°	109.5°
S	C1	H9	108.3°	109.5°
S	C2	C3	110.8°	109.5°
S	C2	O2	106.8°	109.5°
S	C2	H	106.9°	109.5°
C2	C3	C4	110.0°	109.2°
C2	C3	O1	109.6°	109.6°
C3	C2	O2	110.6°	109.4°
C2	C3	H1	108.9°	109.5°
C3	C2	H	110.0°	109.5°
C3	C4	N	113.2°	109.6°
C4	C3	O1	108.9°	109.5°
C3	C4	C15	112.5°	109.1°
C3	C4	H2	106.6°	109.6°
C4	C3	H1	109.0°	109.5°
C4	N	N1	120.4°	125.7°
C4	N	C12	128.8°	125.8°
N	C4	C15	110.2°	109.5°
N	C4	H2	107.3°	109.5°
N	N1	N2	107.0°	110.5°
N1	N	C12	110.8°	108.5°
N1	N2	C5	109.1°	108.8°
N2	C5	C6	122.1°	126.9°
N2	C5	C12	107.8°	106.2°
C5	C6	C7	120.1°	120.1°
C5	C6	C9	120.0°	120.1°
C6	C5	C12	129.9°	126.9°
C6	C7	C8	119.0°	119.9°
C7	C6	C9	119.9°	119.8°
C6	C7	H10	120.5°	120.0°
C7	C8	F	119.7°	120.0°
C7	C8	C11	121.7°	120.1°
C8	C7	H10	120.5°	120.1°
F	C8	C11	118.5°	120.0°
C6	C9	C10	119.0°	120.0°
C6	C9	H11	120.5°	120.0°
C9	C10	F1	120.0°	120.0°
C9	C10	C11	121.5°	120.1°
C10	C9	H11	120.5°	120.0°
F1	C10	C11	118.3°	119.9°
C10	C11	C8	118.7°	120.1°
C10	C11	F2	119.9°	119.9°
C8	C11	F2	121.3°	119.9°
C5	C12	N	105.2°	106.1°
C5	C12	H12	127.4°	127.0°
N	C12	H12	127.4°	126.9°
O1	C3	H1	110.5°	109.5°
C3	O1	H13	109.5°	114.0°
C2	O2	C13	115.6°	114.1°
O2	C2	H	111.6°	109.5°
O2	C13	C14	107.0°	109.5°
O2	C13	C15	109.7°	109.4°
O2	C13	H3	109.8°	109.5°
C13	C14	O3	110.7°	109.5°
C14	C13	C15	112.8°	109.5°
C14	C13	H3	108.8°	109.5°
C13	C14	H14	109.2°	109.5°
C13	C14	H15	109.1°	109.5°
O3	C14	H14	109.2°	109.5°
O3	C14	H15	109.1°	109.4°
C14	O3	H16	109.5°	114.0°
C13	C15	C4	109.1°	109.2°
C13	C15	O4	109.6°	109.5°
C15	C13	H3	108.7°	109.5°
C13	C15	H4	109.4°	109.5°
C4	C15	O4	108.5°	109.6°
C15	C4	H2	106.6°	109.5°
C4	C15	H4	109.4°	109.5°
O4	C15	H4	110.9°	109.6°
C15	O4	H17	109.5°	114.0°
H14	C14	H15	109.5°	109.5°
H8	C1	H9	109.5°	109.5°
H6	C	H7	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	H6	120.4°	120.1°
O	C	C1	H7	120.4°	120.0°
O	C	C1	S	65.2°	180.0°
O	C	C1	H8	55.5°	60.0°
O	C	C1	H9	174.1°	60.0°
O	C	H6	H7	118.8°	120.0°
C	C1	S	H8	120.7°	120.0°
C	C1	S	H9	120.7°	120.0°
C	C1	S	C2	136.9°	180.0°
C	C1	H8	H9	117.9°	120.0°
C1	C	H6	H7	118.8°	119.9°
C1	C	O	H5	180.0°	180.0°
C1	S	C2	C3	178.8°	175.0°
C1	S	C2	O2	58.3°	65.1°
C1	S	C2	H	61.3°	55.0°
S	C1	H8	H9	117.9°	120.0°
S	C1	C	H6	174.4°	60.0°
S	C1	C	H7	55.2°	60.0°
S	C2	C3	O2	118.3°	120.0°
S	C2	C3	H	118.0°	120.0°
S	C2	C3	C4	169.6°	177.6°
S	C2	C3	O1	70.7°	62.5°
S	C2	O2	H	116.6°	120.0°
S	C2	O2	C13	179.0°	178.8°
S	C2	C3	H1	50.3°	57.7°
C2	S	C1	H8	16.2°	60.0°
C2	S	C1	H9	102.4°	60.0°
C2	C3	C4	O1	120.1°	120.0°
C2	C3	C4	H1	119.3°	119.9°
C2	C3	C4	N	177.3°	176.8°
C2	C3	O1	H1	120.0°	120.1°
C3	C2	O2	H	122.8°	120.0°
C3	C2	O2	C13	58.3°	61.2°
C2	C3	C4	C15	51.6°	56.9°
C2	C3	C4	H2	64.9°	63.0°
C2	C3	O1	H13	180.0°	60.3°
C3	C4	N	C15	126.9°	119.6°
C3	C4	N	H2	117.4°	120.2°
C3	C4	N	N1	122.1°	145.2°
C3	C4	N	C12	60.9°	34.8°
C4	C3	O1	H1	119.6°	120.1°
C4	C3	C2	O2	51.4°	57.6°
C3	C4	C15	C13	54.1°	56.9°
C3	C4	C15	H2	116.5°	119.9°
C3	C4	C15	O4	65.2°	63.0°
C3	C4	C15	H4	173.7°	176.8°
C4	C3	O1	H13	59.7°	180.0°
C4	C3	C2	H	72.4°	62.4°
C4	N	N1	C12	177.5°	180.0°
C4	N	N1	N2	178.8°	180.0°
C4	N	C12	C5	179.8°	180.0°
N	C4	C3	O1	62.5°	63.2°
N	C4	C15	C13	178.6°	176.9°
N	C4	C15	H2	116.2°	120.2°
N	C4	C15	O4	62.1°	57.0°
N	C4	C15	H4	59.0°	63.3°
C4	N	C12	H12	0.2°	0.1°
N	C4	C3	H1	58.0°	56.9°
N	N1	N2	C5	0.9°	0.0°
N1	N	C12	C5	2.9°	0.0°
N1	N	C4	C15	110.9°	95.2°
N1	N	C4	H2	4.8°	25.0°
N1	N	C12	H12	177.0°	179.9°
N1	N2	C5	C6	179.2°	180.0°
N1	N2	C5	C12	2.8°	0.0°
N2	N1	N	C12	1.3°	0.0°
N2	C5	C6	C12	175.5°	180.0°
N2	C5	C6	C7	158.9°	0.0°
N2	C5	C6	C9	21.1°	179.7°
N2	C5	C12	N	3.4°	0.0°
N2	C5	C12	H12	176.6°	179.9°
C5	C6	C7	C9	180.0°	179.7°
C5	C6	C7	C8	179.6°	179.9°
C5	C6	C9	C10	176.1°	179.7°
C6	C5	C12	N	179.5°	180.0°
C5	C6	C7	H10	0.4°	0.0°
C5	C6	C9	H11	3.9°	0.0°
C6	C5	C12	H12	0.5°	0.1°
C6	C7	C8	H10	180.0°	179.9°
C6	C7	C8	F	178.9°	180.0°
C7	C6	C9	C10	4.0°	0.6°
C6	C7	C8	C11	1.7°	0.1°
C7	C6	C5	C12	16.6°	180.0°
C7	C6	C9	H11	176.0°	179.7°
C7	C8	F	C11	177.3°	179.9°
C8	C7	C6	C9	0.5°	0.2°
C7	C8	C11	C10	0.3°	0.1°
C7	C8	C11	F2	177.1°	179.9°
F	C8	C11	C10	177.5°	180.0°
F	C8	C11	F2	5.6°	0.0°
F	C8	C7	H10	1.1°	0.1°
C6	C9	C10	H11	180.0°	179.7°
C6	C9	C10	F1	178.9°	179.7°
C6	C9	C10	C11	5.5°	0.6°
C9	C6	C5	C12	163.3°	0.3°
C9	C6	C7	H10	179.5°	179.7°
C9	C10	F1	C11	175.7°	179.7°
C9	C10	C11	C8	3.4°	0.3°
C9	C10	C11	F2	173.5°	179.8°
F1	C10	C11	C8	179.0°	180.0°
F1	C10	C11	F2	2.1°	0.1°
F1	C10	C9	H11	1.1°	0.0°
C10	C11	C8	F2	176.9°	180.0°
C11	C10	C9	H11	174.5°	179.7°
C11	C8	C7	H10	178.3°	180.0°
C5	C12	N	H12	180.0°	179.9°
C12	N	C4	C15	66.1°	84.8°
C12	N	C4	H2	178.2°	155.0°
O1	C3	C2	O2	171.0°	177.6°
O1	C3	C4	C15	171.7°	176.9°
O1	C3	C4	H2	55.2°	57.0°
O1	C3	C2	H	47.3°	57.6°
C2	O2	C13	C14	176.5°	178.8°
C2	O2	C13	C15	60.9°	61.2°
C2	O2	C13	H3	58.5°	58.8°
O2	C2	C3	H1	68.0°	62.3°
O2	C13	C14	C15	120.7°	119.9°
O2	C13	C14	H3	118.6°	120.0°
O2	C13	C14	O3	66.7°	65.0°
O2	C13	C15	H3	120.1°	119.9°
O2	C13	C15	C4	56.0°	57.6°
O2	C13	C15	O4	62.6°	62.4°
O2	C13	C15	H4	175.6°	177.4°
O2	C13	C14	H14	173.1°	174.9°
O2	C13	C14	H15	53.5°	54.9°
C13	O2	C2	H	64.5°	58.8°
C13	C14	O3	H14	120.2°	120.0°
C13	C14	O3	H15	120.2°	120.0°
C14	C13	C15	H3	120.8°	120.0°
C14	C13	C15	C4	175.2°	177.6°
C14	C13	C15	O4	56.5°	57.7°
C14	C13	C15	H4	65.3°	62.5°
C13	C14	H14	H15	119.4°	120.0°
C13	C14	O3	H16	180.0°	180.0°
O3	C14	C13	C15	172.6°	175.0°
O3	C14	C13	H3	51.9°	55.0°
O3	C14	H14	H15	119.4°	120.0°
C13	C15	C4	O4	119.3°	119.9°
C13	C15	C4	H4	119.6°	119.9°
C13	C15	O4	H4	120.9°	120.1°
C13	C15	C4	H2	62.4°	63.0°
C13	C15	O4	H17	180.0°	60.1°
C15	C13	C14	H14	52.4°	55.0°
C15	C13	C14	H15	67.2°	65.0°
C4	C15	O4	H4	120.1°	120.2°
C4	C15	C13	H3	64.1°	62.4°
C15	C4	C3	H1	67.7°	63.0°
C4	C15	O4	H17	61.0°	179.7°
O4	C15	C4	H2	178.3°	177.1°
O4	C15	C13	H3	177.3°	177.7°
H2	C4	C15	H4	57.2°	56.9°
H2	C4	C3	H1	175.8°	177.1°
H3	C13	C15	H4	55.5°	57.5°
H3	C13	C14	H14	68.3°	65.0°
H3	C13	C14	H15	172.1°	175.0°
H4	C15	O4	H17	59.1°	60.1°
H1	C3	O1	H13	60.0°	59.9°
H1	C3	C2	H	168.3°	177.7°
H14	C14	O3	H16	59.8°	59.9°
H15	C14	O3	H16	59.9°	60.0°
H8	C1	C	H6	64.9°	180.0°
H8	C1	C	H7	175.9°	60.0°
H9	C1	C	H6	53.7°	60.0°
H9	C1	C	H7	65.5°	180.0°
H6	C	O	H5	59.6°	60.0°
H7	C	O	H5	59.6°	60.0°

Release date:	2026-07-08
Definition date:	2025-06-27
Last modified:	2026-07-03
Release status:	REL
Processing site:	PDBE
Derived from:	9RQV