A1JGC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.39Å	1.37Å
C	C1	doub	1.39Å	1.41Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
N1	C4	sing	1.48Å	1.46Å
O	N1	sing	1.22Å	1.23Å
O1	N1	doub	1.22Å	1.22Å
C4	C5	doub	1.40Å	1.40Å	Aromatic
C	C5	sing	1.40Å	1.43Å	Aromatic
C5	C6	sing	1.47Å	1.51Å
N2	C6	sing	1.35Å	1.35Å
C7	N2	sing	1.47Å	1.46Å
C7	C8	sing	1.53Å	1.50Å
C9	C7	sing	1.53Å	1.51Å
C8	C9	sing	1.53Å	1.50Å
C10	C9	sing	1.51Å	1.52Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C13	C10	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
F	C14	sing	1.35Å	1.35Å
C15	C14	sing	1.39Å	1.38Å	Aromatic
C12	C15	doub	1.38Å	1.39Å	Aromatic
CL	C15	sing	1.74Å	1.73Å
C6	O2	doub	1.22Å	1.24Å
C7	H	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C13	H12	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
N	H2	sing	0.97Å	1.00Å
N	H3	sing	0.97Å	1.00Å
N2	H7	sing	0.97Å	1.00Å
C9	H1	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	120.5°	120.2°
N	C	C5	120.5°	120.1°
C	N	H2	109.5°	120.0°
C	N	H3	109.5°	120.0°
C	C1	C2	121.2°	120.1°
C1	C	C5	118.9°	119.7°
C	C1	H4	119.4°	120.0°
C1	C2	C3	120.2°	120.4°
C1	C2	H5	119.9°	119.8°
C2	C1	H4	119.4°	119.9°
C2	C3	C4	119.1°	120.4°
C2	C3	H6	120.4°	119.8°
C3	C2	H5	119.9°	119.8°
C3	C4	N1	117.0°	120.0°
C3	C4	C5	123.0°	119.9°
C4	C3	H6	120.5°	119.8°
C4	N1	O	118.1°	120.0°
C4	N1	O1	118.9°	120.0°
N1	C4	C5	120.0°	120.0°
O	N1	O1	123.0°	120.0°
C4	C5	C	117.5°	119.6°
C4	C5	C6	122.9°	120.2°
C	C5	C6	118.9°	120.3°
C5	C6	N2	116.0°	120.0°
C5	C6	O2	121.0°	120.0°
C6	N2	C7	122.5°	120.0°
N2	C6	O2	123.0°	120.0°
C6	N2	H7	118.7°	120.0°
N2	C7	C8	120.0°	117.5°
N2	C7	C9	119.6°	117.5°
N2	C7	H	115.8°	115.5°
C7	N2	H7	118.7°	120.0°
C8	C7	C9	60.1°	60.0°
C7	C8	C9	60.2°	60.0°
C8	C7	H	115.1°	117.6°
C7	C8	H9	120.0°	117.5°
C7	C8	H8	120.0°	117.5°
C7	C9	C8	59.6°	60.0°
C7	C9	C10	117.8°	117.5°
C9	C7	H	114.9°	117.5°
C7	C9	H1	114.9°	117.5°
C8	C9	C10	123.6°	117.5°
C9	C8	H9	120.0°	117.5°
C9	C8	H8	120.0°	117.5°
C8	C9	H1	115.0°	117.5°
C9	C10	C11	120.2°	120.0°
C9	C10	C13	120.4°	119.9°
C10	C9	H1	114.7°	115.5°
C10	C11	C12	121.0°	120.1°
C11	C10	C13	118.8°	120.1°
C10	C11	H10	119.5°	120.0°
C11	C12	C15	119.7°	120.0°
C11	C12	H11	120.1°	120.0°
C12	C11	H10	119.5°	120.0°
C10	C13	C14	119.6°	119.9°
C10	C13	H12	120.2°	120.1°
C13	C14	F	119.5°	120.0°
C13	C14	C15	121.7°	120.0°
C14	C13	H12	120.2°	120.0°
F	C14	C15	118.8°	120.0°
C14	C15	C12	119.1°	119.9°
C14	C15	CL	119.9°	120.0°
C12	C15	CL	120.9°	120.0°
C15	C12	H11	120.1°	120.0°
H9	C8	H8	109.5°	115.5°
H2	N	H3	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	C5	176.9°	179.7°
N	C	C1	C2	174.0°	180.0°
N	C	C5	C4	171.1°	179.7°
N	C	C5	C6	18.2°	0.3°
N	C	C1	H4	5.9°	0.3°
C	N	H2	H3	120.0°	179.9°
C	C1	C2	H4	180.0°	179.7°
C	C1	C2	C3	1.1°	0.3°
C1	C	C5	C4	5.8°	0.0°
C1	C	C5	C6	164.8°	180.0°
C	C1	C2	H5	178.9°	179.7°
C1	C	N	H2	180.0°	0.1°
C1	C	N	H3	60.0°	180.0°
C1	C2	C3	H5	180.0°	180.0°
C1	C2	C3	C4	2.0°	0.0°
C2	C1	C	C5	2.9°	0.3°
C1	C2	C3	H6	178.1°	180.0°
C2	C3	C4	H6	180.0°	180.0°
C2	C3	C4	N1	176.8°	180.0°
C2	C3	C4	C5	1.3°	0.3°
C3	C2	C1	H4	178.9°	180.0°
C3	C4	N1	C5	178.1°	179.7°
C3	C4	N1	O	155.5°	179.5°
C3	C4	N1	O1	24.3°	0.3°
C3	C4	C5	C	5.2°	0.3°
C3	C4	C5	C6	165.1°	179.7°
C4	C3	C2	H5	178.0°	180.0°
C4	N1	O	O1	179.8°	179.7°
N1	C4	C5	C	172.8°	180.0°
N1	C4	C5	C6	16.9°	0.0°
N1	C4	C3	H6	3.2°	0.0°
O	N1	C4	C5	22.6°	0.3°
O1	N1	C4	C5	157.5°	180.0°
C4	C5	C	C6	170.7°	180.0°
C4	C5	C6	N2	107.2°	90.0°
C4	C5	C6	O2	73.8°	90.0°
C5	C4	C3	H6	178.7°	179.7°
C	C5	C6	N2	82.6°	90.0°
C	C5	C6	O2	96.4°	90.0°
C5	C	C1	H4	177.1°	180.0°
C5	C	N	H2	3.1°	179.7°
C5	C	N	H3	123.1°	0.2°
C5	C6	N2	O2	179.0°	180.0°
C5	C6	N2	C7	179.1°	180.0°
C5	C6	N2	H7	0.9°	0.0°
C6	N2	C7	H7	180.0°	180.0°
C6	N2	C7	C8	150.5°	136.4°
C6	N2	C7	C9	80.0°	155.0°
C6	N2	C7	H	64.3°	9.3°
N2	C7	C8	C9	109.1°	107.5°
N2	C7	C8	H	145.4°	145.0°
N2	C7	C9	H	144.6°	145.0°
N2	C7	C9	C10	135.8°	145.0°
C7	N2	C6	O2	0.1°	0.0°
N2	C7	C8	H9	0.5°	0.0°
N2	C7	C8	H8	141.4°	145.1°
N2	C7	C9	H1	4.1°	0.0°
C8	C7	C9	H	105.8°	107.5°
C7	C8	C9	H9	109.5°	107.5°
C7	C8	C9	H8	109.6°	107.5°
C7	C8	C9	C10	105.1°	107.5°
C7	C8	H9	H8	144.6°	145.7°
C8	C7	N2	H7	29.5°	43.6°
C8	C7	C9	H1	105.5°	107.5°
C7	C9	C10	H1	140.0°	145.7°
C7	C9	C10	C11	134.5°	120.0°
C7	C9	C10	C13	36.5°	60.3°
C9	C7	N2	H7	100.0°	25.0°
C8	C9	C10	H1	149.6°	145.7°
C8	C9	C10	C11	155.1°	171.4°
C8	C9	C10	C13	33.9°	8.3°
C9	C8	H9	H8	144.6°	145.7°
C9	C10	C11	C13	171.1°	179.7°
C9	C10	C11	C12	168.1°	180.0°
C9	C10	C13	C14	167.4°	179.9°
C10	C9	C7	H	8.8°	0.0°
C10	C9	C8	H9	145.4°	145.0°
C10	C9	C8	H8	4.5°	0.0°
C9	C10	C13	H12	12.6°	0.0°
C9	C10	C11	H10	11.9°	0.0°
C10	C11	C12	H10	180.0°	180.0°
C11	C10	C13	C14	3.7°	0.3°
C10	C11	C12	C15	0.9°	0.0°
C11	C10	C13	H12	176.3°	179.7°
C11	C10	C9	H1	5.6°	25.7°
C10	C11	C12	H11	179.1°	179.7°
C12	C11	C10	C13	3.0°	0.3°
C11	C12	C15	C14	0.6°	0.3°
C11	C12	C15	H11	180.0°	179.7°
C11	C12	C15	CL	179.9°	180.0°
C10	C13	C14	H12	180.0°	179.9°
C10	C13	C14	F	174.5°	180.0°
C10	C13	C14	C15	2.3°	0.0°
C13	C10	C9	H1	176.5°	154.0°
C13	C10	C11	H10	177.0°	179.7°
C13	C14	F	C15	176.9°	180.0°
C13	C14	C15	C12	0.1°	0.3°
C13	C14	C15	CL	179.4°	180.0°
F	C14	C15	C12	176.7°	179.7°
F	C14	C15	CL	3.8°	0.0°
F	C14	C13	H12	5.5°	0.1°
C14	C15	C12	CL	179.5°	179.7°
C15	C14	C13	H12	177.7°	179.9°
C14	C15	C12	H11	179.4°	180.0°
C15	C12	C11	H10	179.2°	180.0°
CL	C15	C12	H11	0.1°	0.3°
O2	C6	N2	H7	179.9°	180.0°
H	C7	C8	H9	144.9°	145.0°
H	C7	C8	H8	4.0°	0.0°
H	C7	N2	H7	115.6°	170.7°
H	C7	C9	H1	148.7°	145.0°
H9	C8	C9	H1	4.1°	0.0°
H8	C8	C9	H1	145.0°	145.0°
H6	C3	C2	H5	2.0°	0.0°
H5	C2	C1	H4	1.1°	0.0°
H11	C12	C11	H10	0.8°	0.3°

Release date:	2025-07-09
Definition date:	2025-06-11
Last modified:	2025-07-04
Release status:	REL
Processing site:	PDBE
Derived from:	9RI4