A1CTE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C3	sing	1.35Å	1.37Å
C4	C3	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.36Å	Aromatic
CL1	C12	sing	1.74Å	1.72Å
C3	C2	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.42Å	Aromatic
C13	C12	doub	1.38Å	1.36Å	Aromatic
C13	C14	sing	1.38Å	1.35Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C2	C7	doub	1.40Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.35Å	Aromatic
C6	C7	sing	1.40Å	1.41Å	Aromatic
C6	N3	sing	1.39Å	1.35Å	Aromatic
CL2	C14	sing	1.74Å	1.76Å
C7	N1	sing	1.36Å	1.37Å	Aromatic
C14	C15	doub	1.38Å	1.37Å	Aromatic
C11	N4	sing	1.40Å	1.48Å
C11	C16	doub	1.39Å	1.38Å	Aromatic
N4	C10	sing	1.35Å	1.39Å
N3	C9	sing	1.46Å	1.47Å
N3	C8	sing	1.37Å	1.33Å	Aromatic
C9	C10	sing	1.51Å	1.53Å
C10	O1	doub	1.21Å	1.21Å
N1	C8	doub	1.31Å	1.34Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C16	CL3	sing	1.74Å	1.73Å
C8	N2	sing	1.38Å	1.39Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N2	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
N4	H7	sing	0.97Å	1.00Å
C5	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C3	C4	125.2°	119.8°
F1	C3	C2	111.6°	119.7°
C3	C4	C5	123.5°	120.4°
C4	C3	C2	123.2°	120.5°
C3	C4	H6	118.2°	119.8°
C4	C5	C6	115.4°	119.9°
C5	C4	H6	118.2°	119.9°
C4	C5	H8	122.3°	120.0°
CL1	C12	C13	119.7°	120.1°
CL1	C12	C11	117.4°	120.0°
C3	C2	C1	124.6°	120.1°
C3	C2	C7	114.4°	119.7°
C5	C6	C7	120.5°	120.0°
C5	C6	N3	134.0°	133.9°
C6	C5	H8	122.3°	120.1°
C12	C13	C14	116.9°	120.1°
C13	C12	C11	122.7°	119.9°
C12	C13	H11	121.5°	120.0°
C13	C14	CL2	119.0°	119.9°
C13	C14	C15	126.0°	120.1°
C14	C13	H11	121.6°	120.0°
C1	C2	C7	121.1°	120.2°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C7	C6	123.0°	119.5°
C2	C7	N1	130.9°	133.3°
C12	C11	N4	120.0°	120.1°
C12	C11	C16	117.5°	119.8°
C7	C6	N3	105.5°	106.1°
C6	C7	N1	106.0°	107.1°
C6	N3	C9	122.9°	126.4°
C6	N3	C8	111.5°	107.3°
CL2	C14	C15	114.9°	119.9°
C7	N1	C8	109.9°	109.7°
C14	C15	C16	113.6°	120.1°
C14	C15	H12	123.2°	120.0°
N4	C11	C16	122.4°	120.1°
C11	N4	C10	120.3°	120.0°
C11	N4	H7	119.9°	119.9°
C11	C16	C15	123.1°	119.9°
C11	C16	CL3	118.8°	120.0°
N4	C10	C9	113.7°	120.0°
N4	C10	O1	124.1°	120.0°
C10	N4	H7	119.8°	120.0°
C9	N3	C8	125.6°	126.3°
N3	C9	C10	110.0°	109.5°
N3	C9	H9	109.4°	109.5°
N3	C9	H10	109.3°	109.5°
N3	C8	N1	107.1°	109.8°
N3	C8	N2	123.5°	125.1°
C9	C10	O1	122.2°	120.0°
C10	C9	H9	109.3°	109.4°
C10	C9	H10	109.4°	109.5°
N1	C8	N2	129.2°	125.1°
C15	C16	CL3	117.9°	120.1°
C16	C15	H12	123.2°	119.9°
C8	N2	H4	109.5°	120.0°
C8	N2	H5	109.5°	120.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H4	N2	H5	109.5°	120.0°
H9	C9	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C3	C4	C2	178.9°	179.9°
F1	C3	C4	C5	178.4°	179.9°
F1	C3	C2	C1	1.2°	0.1°
F1	C3	C2	C7	178.6°	180.0°
F1	C3	C4	H6	1.6°	0.1°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C6	0.9°	0.0°
C4	C3	C2	C1	179.7°	180.0°
C4	C3	C2	C7	0.5°	0.1°
C3	C4	C5	H8	179.1°	180.0°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	H8	180.0°	180.0°
C4	C5	C6	C7	2.3°	0.0°
C4	C5	C6	N3	177.6°	180.0°
CL1	C12	C13	C11	176.0°	179.9°
CL1	C12	C13	C14	175.9°	180.0°
CL1	C12	C11	N4	2.5°	0.1°
CL1	C12	C11	C16	173.5°	179.8°
CL1	C12	C13	H11	4.1°	0.1°
C3	C2	C1	C7	179.8°	180.0°
C3	C2	C7	C6	1.0°	0.0°
C3	C2	C7	N1	176.4°	180.0°
C3	C2	C1	H1	89.9°	90.0°
C3	C2	C1	H2	150.1°	30.0°
C3	C2	C1	H3	30.1°	150.0°
C2	C3	C4	H6	179.5°	180.0°
C5	C6	C7	C2	2.5°	0.0°
C5	C6	C7	N3	179.9°	180.0°
C5	C6	C7	N1	178.9°	180.0°
C5	C6	N3	C9	0.5°	0.0°
C5	C6	N3	C8	179.8°	180.0°
C6	C5	C4	H6	179.1°	180.0°
C12	C13	C14	H11	180.0°	180.0°
C12	C13	C14	CL2	175.7°	180.0°
C12	C13	C14	C15	0.5°	0.0°
C13	C12	C11	N4	178.6°	180.0°
C13	C12	C11	C16	2.6°	0.2°
C14	C13	C12	C11	0.2°	0.0°
C13	C14	CL2	C15	176.6°	179.9°
C13	C14	C15	C16	1.4°	0.4°
C13	C14	C15	H12	178.6°	180.0°
C1	C2	C7	C6	178.8°	180.0°
C1	C2	C7	N1	3.4°	0.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	119.9°
C2	C1	H2	H3	120.0°	120.0°
C2	C7	C6	N1	176.4°	180.0°
C2	C7	C6	N3	177.4°	180.0°
C2	C7	N1	C8	177.6°	180.0°
C7	C2	C1	H1	89.9°	90.0°
C7	C2	C1	H2	30.1°	150.0°
C7	C2	C1	H3	150.1°	30.0°
C12	C11	N4	C16	175.8°	179.9°
C12	C11	N4	C10	97.8°	91.1°
C12	C11	C16	C15	4.7°	0.5°
C12	C11	C16	CL3	179.8°	179.8°
C12	C11	N4	H7	82.2°	88.9°
C11	C12	C13	H11	179.8°	180.0°
C7	C6	N3	C9	179.6°	179.9°
C7	C6	N3	C8	0.1°	0.0°
C6	C7	N1	C8	1.6°	0.0°
C7	C6	C5	H8	177.7°	179.9°
N3	C6	C7	N1	1.0°	0.0°
C6	N3	C9	C8	179.6°	180.0°
C6	N3	C9	C10	73.2°	90.0°
C6	N3	C8	N1	0.9°	0.0°
C6	N3	C8	N2	176.7°	180.0°
N3	C6	C5	H8	2.5°	0.0°
C6	N3	C9	H9	166.7°	30.0°
C6	N3	C9	H10	46.9°	150.0°
CL2	C14	C15	C16	177.7°	179.7°
CL2	C14	C13	H11	4.3°	0.0°
CL2	C14	C15	H12	2.3°	0.0°
C7	N1	C8	N3	1.6°	0.0°
C7	N1	C8	N2	177.1°	180.0°
C14	C15	C16	C11	4.0°	0.6°
C14	C15	C16	H12	180.0°	179.7°
C14	C15	C16	CL3	179.2°	179.7°
C15	C14	C13	H11	179.5°	179.9°
C11	N4	C10	H7	180.0°	180.0°
C11	N4	C10	C9	177.0°	175.0°
C11	N4	C10	O1	4.7°	5.0°
N4	C11	C16	C15	179.4°	179.7°
N4	C11	C16	CL3	4.3°	0.1°
C16	C11	N4	C10	86.4°	89.0°
C11	C16	C15	CL3	175.2°	179.8°
C16	C11	N4	H7	93.6°	91.0°
C11	C16	C15	H12	176.0°	179.8°
N4	C10	C9	N3	158.1°	180.0°
N4	C10	C9	O1	178.3°	180.0°
N4	C10	C9	H9	81.8°	60.0°
N4	C10	C9	H10	38.0°	60.0°
N3	C9	C10	H9	120.1°	120.0°
N3	C9	C10	H10	120.1°	120.0°
N3	C9	C10	O1	23.6°	0.0°
C9	N3	C8	N1	179.4°	179.9°
C9	N3	C8	N2	3.6°	0.0°
N3	C9	H9	H10	119.8°	120.0°
C8	N3	C9	C10	106.4°	89.9°
N3	C8	N1	N2	175.5°	179.9°
N3	C8	N2	H4	174.8°	179.9°
N3	C8	N2	H5	54.8°	0.1°
C8	N3	C9	H9	13.7°	150.1°
C8	N3	C9	H10	133.5°	30.1°
C9	C10	N4	H7	3.1°	5.0°
C10	C9	H9	H10	119.8°	120.0°
O1	C10	N4	H7	175.2°	175.0°
O1	C10	C9	H9	96.5°	120.0°
O1	C10	C9	H10	143.6°	120.0°
N1	C8	N2	H4	0.0°	0.1°
N1	C8	N2	H5	120.0°	180.0°
CL3	C16	C15	H12	0.8°	0.0°
C8	N2	H4	H5	120.0°	179.9°
H1	C1	H2	H3	120.0°	120.0°
H6	C4	C5	H8	0.9°	0.0°

Release date:	2026-04-08
Definition date:	2025-09-15
Last modified:	2026-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	9Y8M