A1EJV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C3	doub	1.22Å	1.23Å
C3	N4	sing	1.34Å	1.36Å
C3	C2	sing	1.42Å	1.45Å
N11	C2	sing	1.40Å	1.35Å
N4	C5	sing	1.38Å	1.39Å
C2	C1	doub	1.39Å	1.39Å
C20	N21	doub	1.30Å	1.32Å	Aromatic
C20	C14	sing	1.41Å	1.41Å	Aromatic
N21	N19	sing	1.40Å	1.37Å	Aromatic
C5	C8	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.41Å	1.41Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.47Å	1.46Å
C1	C13	sing	1.48Å	1.49Å
C14	C13	doub	1.41Å	1.41Å	Aromatic
C14	C15	sing	1.41Å	1.41Å	Aromatic
C6	N7	doub	1.33Å	1.34Å	Aromatic
N19	C15	sing	1.37Å	1.35Å	Aromatic
C13	C18	sing	1.39Å	1.40Å	Aromatic
C9	CL23	sing	1.74Å	1.74Å
C9	C10	doub	1.39Å	1.38Å	Aromatic
C15	C16	doub	1.40Å	1.38Å	Aromatic
N7	C10	sing	1.31Å	1.34Å	Aromatic
C18	C17	doub	1.39Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.37Å	Aromatic
C16	F22	sing	1.35Å	1.35Å
C8	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C20	H4	sing	1.08Å	1.08Å
C18	H5	sing	1.08Å	1.08Å
N11	H6	sing	0.97Å	1.00Å
N11	H7	sing	0.97Å	1.00Å
N19	H8	sing	0.97Å	1.00Å
N4	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C3	N4	120.8°	119.2°
O12	C3	C2	124.5°	119.2°
N4	C3	C2	114.7°	121.5°
C3	N4	C5	125.4°	121.5°
C3	N4	H9	117.3°	119.3°
C3	C2	N11	115.6°	120.1°
C3	C2	C1	123.2°	119.8°
N11	C2	C1	121.2°	120.1°
C2	N11	H6	109.5°	120.0°
C2	N11	H7	109.5°	120.0°
N4	C5	C8	121.0°	120.9°
N4	C5	C6	120.1°	120.2°
C5	N4	H9	117.3°	119.3°
C2	C1	C6	119.4°	118.3°
C2	C1	C13	121.4°	120.8°
N21	C20	C14	111.6°	108.7°
C20	N21	N19	106.0°	109.7°
N21	C20	H4	124.2°	125.6°
C20	C14	C13	136.8°	133.5°
C20	C14	C15	104.2°	107.0°
C14	C20	H4	124.2°	125.6°
N21	N19	C15	111.5°	108.0°
N21	N19	H8	124.3°	125.9°
C8	C5	C6	118.9°	118.9°
C5	C8	C9	117.8°	118.3°
C5	C8	H1	121.1°	120.8°
C5	C6	C1	117.0°	118.7°
C5	C6	N7	122.2°	120.5°
C8	C9	CL23	119.3°	120.2°
C8	C9	C10	120.1°	119.5°
C9	C8	H1	121.1°	120.8°
C6	C1	C13	119.3°	120.9°
C1	C6	N7	120.8°	120.8°
C1	C13	C14	122.1°	120.3°
C1	C13	C18	118.3°	120.3°
C13	C14	C15	119.1°	119.5°
C14	C13	C18	119.6°	119.5°
C14	C15	N19	106.7°	106.6°
C14	C15	C16	119.2°	119.7°
C6	N7	C10	118.2°	121.5°
N19	C15	C16	134.1°	133.7°
C15	N19	H8	124.2°	126.0°
C13	C18	C17	121.0°	120.4°
C13	C18	H5	119.5°	119.8°
CL23	C9	C10	120.5°	120.2°
C9	C10	N7	122.7°	121.2°
C9	C10	H2	118.6°	119.4°
C15	C16	C17	122.3°	120.1°
C15	C16	F22	118.0°	119.9°
N7	C10	H2	118.6°	119.4°
C18	C17	C16	118.8°	120.8°
C18	C17	H3	120.6°	119.6°
C17	C18	H5	119.5°	119.8°
C17	C16	F22	119.6°	120.0°
C16	C17	H3	120.6°	119.6°
H6	N11	H7	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C3	N4	C2	178.7°	179.5°
O12	C3	C2	N11	4.7°	0.3°
O12	C3	N4	C5	173.0°	180.0°
O12	C3	C2	C1	175.5°	179.7°
O12	C3	N4	H9	7.0°	0.5°
N4	C3	C2	N11	176.7°	179.8°
C3	N4	C5	H9	180.0°	179.5°
N4	C3	C2	C1	3.1°	0.3°
C3	N4	C5	C8	175.7°	179.7°
C3	N4	C5	C6	4.4°	0.5°
C3	C2	N11	C1	179.8°	180.0°
C2	C3	N4	C5	5.7°	0.5°
C3	C2	C1	C6	0.5°	0.0°
C3	C2	C1	C13	179.6°	180.0°
C3	C2	N11	H6	180.0°	180.0°
C3	C2	N11	H7	60.0°	0.0°
C2	C3	N4	H9	174.3°	180.0°
N11	C2	C1	C6	179.6°	180.0°
N11	C2	C1	C13	0.6°	0.0°
C2	N11	H6	H7	120.0°	180.0°
N4	C5	C8	C6	179.9°	179.8°
N4	C5	C8	C9	179.8°	179.7°
N4	C5	C6	C1	0.2°	0.3°
N4	C5	C6	N7	179.6°	179.8°
N4	C5	C8	H1	0.2°	0.2°
C2	C1	C6	C5	2.0°	0.0°
C2	C1	C6	C13	179.1°	180.0°
C2	C1	C13	C14	81.0°	74.7°
C2	C1	C6	N7	177.4°	180.0°
C2	C1	C13	C18	99.3°	105.0°
C1	C2	N11	H6	0.2°	0.0°
C1	C2	N11	H7	120.2°	180.0°
N21	C20	C14	H4	180.0°	179.7°
N21	C20	C14	C13	179.8°	179.9°
N21	C20	C14	C15	0.2°	0.0°
C20	N21	N19	C15	0.3°	0.3°
C20	N21	N19	H8	179.7°	179.7°
C14	C20	N21	N19	0.3°	0.2°
C20	C14	C13	C1	0.2°	0.3°
C20	C14	C13	C15	179.9°	179.9°
C20	C14	C15	N19	0.0°	0.2°
C20	C14	C13	C18	180.0°	180.0°
C20	C14	C15	C16	179.9°	180.0°
N21	N19	C15	C14	0.2°	0.3°
N21	N19	C15	H8	180.0°	180.0°
N21	N19	C15	C16	179.8°	179.9°
N19	N21	C20	H4	179.7°	179.9°
C5	C8	C9	H1	180.0°	180.0°
C8	C5	C6	C1	179.9°	180.0°
C8	C5	C6	N7	0.5°	0.0°
C5	C8	C9	CL23	179.9°	180.0°
C5	C8	C9	C10	0.0°	0.0°
C8	C5	N4	H9	4.3°	0.2°
C6	C5	C8	C9	0.3°	0.0°
C5	C6	C1	N7	179.4°	179.9°
C5	C6	C1	C13	178.9°	180.0°
C5	C6	N7	C10	0.4°	0.1°
C6	C5	C8	H1	179.7°	180.0°
C6	C5	N4	H9	175.5°	180.0°
C8	C9	CL23	C10	180.0°	180.0°
C8	C9	C10	N7	0.1°	0.1°
C8	C9	C10	H2	179.9°	180.0°
C6	C1	C13	C14	98.1°	105.3°
C6	C1	C13	C18	81.7°	75.0°
C1	C6	N7	C10	179.8°	180.0°
C1	C13	C14	C18	179.8°	179.7°
C1	C13	C14	C15	179.9°	179.8°
C13	C1	C6	N7	1.7°	0.1°
C1	C13	C18	C17	180.0°	180.0°
C1	C13	C18	H5	0.0°	0.0°
C13	C14	C15	N19	180.0°	179.8°
C13	C14	C15	C16	0.0°	0.1°
C14	C13	C18	C17	0.2°	0.3°
C13	C14	C20	H4	0.2°	0.2°
C14	C13	C18	H5	179.8°	179.7°
C14	C15	N19	C16	179.9°	179.7°
C15	C14	C13	C18	0.1°	0.1°
C14	C15	C16	C17	0.0°	0.3°
C14	C15	C16	F22	180.0°	180.0°
C15	C14	C20	H4	179.8°	179.7°
C14	C15	N19	H8	179.9°	179.7°
C6	N7	C10	C9	0.1°	0.1°
C6	N7	C10	H2	179.9°	180.0°
N19	C15	C16	C17	180.0°	180.0°
N19	C15	C16	F22	0.1°	0.3°
C13	C18	C17	H5	180.0°	180.0°
C13	C18	C17	C16	0.2°	0.6°
C13	C18	C17	H3	179.8°	179.9°
CL23	C9	C10	N7	180.0°	179.9°
CL23	C9	C8	H1	0.1°	0.0°
CL23	C9	C10	H2	0.0°	0.0°
C9	C10	N7	H2	180.0°	179.9°
C10	C9	C8	H1	179.9°	180.0°
C15	C16	C17	C18	0.0°	0.6°
C15	C16	C17	F22	180.0°	179.7°
C15	C16	C17	H3	180.0°	180.0°
C16	C15	N19	H8	0.2°	0.1°
C18	C17	C16	H3	180.0°	179.4°
C18	C17	C16	F22	179.9°	179.7°
C16	C17	C18	H5	179.8°	179.4°
F22	C16	C17	H3	0.1°	0.4°
H3	C17	C18	H5	0.2°	0.0°

Release date:	2025-04-16
Definition date:	2025-01-17
Last modified:	2025-04-11
Release status:	REL
Processing site:	PDBC
Derived from:	9LGV