A1CTR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C15	sing	1.74Å	1.71Å
N3	C7	sing	1.38Å	1.34Å
C7	N2	doub	1.31Å	1.33Å	Aromatic
C7	N1	sing	1.37Å	1.36Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
N2	C2	sing	1.36Å	1.39Å	Aromatic
O1	C9	doub	1.21Å	1.23Å
C9	C8	sing	1.51Å	1.52Å
C9	N4	sing	1.35Å	1.35Å
C8	N1	sing	1.46Å	1.46Å
N1	C1	sing	1.39Å	1.39Å	Aromatic
N4	C10	sing	1.40Å	1.42Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C13	CL3	sing	1.74Å	1.73Å
C13	C12	doub	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C16	C3	sing	1.51Å	1.51Å
C11	C12	sing	1.38Å	1.38Å	Aromatic
C11	CL1	sing	1.74Å	1.72Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C15	C14	118.2°	120.1°
CL2	C15	C10	120.2°	120.1°
N3	C7	N2	126.4°	125.1°
N3	C7	N1	120.7°	125.1°
C7	N3	H1	109.5°	120.1°
C7	N3	H2	109.4°	120.0°
N2	C7	N1	112.9°	109.8°
C7	N2	C2	105.8°	109.7°
C7	N1	C8	129.5°	126.4°
C7	N1	C1	106.2°	107.3°
C14	C15	C10	121.6°	119.9°
C15	C14	C13	117.9°	120.0°
C15	C14	H9	121.0°	120.0°
C15	C10	N4	122.7°	120.0°
C15	C10	C11	118.1°	119.9°
C14	C13	CL3	118.4°	119.9°
C14	C13	C12	122.7°	120.2°
C13	C14	H9	121.0°	120.0°
N2	C2	C1	108.6°	107.1°
N2	C2	C3	129.0°	133.4°
O1	C9	C8	120.4°	120.0°
O1	C9	N4	123.3°	120.0°
C8	C9	N4	116.3°	120.0°
C9	C8	N1	109.6°	109.5°
C9	C8	H6	109.4°	109.4°
C9	C8	H7	109.4°	109.5°
C9	N4	C10	122.8°	120.0°
C9	N4	H13	118.7°	120.0°
C8	N1	C1	124.2°	126.3°
N1	C8	H6	109.4°	109.5°
N1	C8	H7	109.4°	109.5°
N1	C1	C2	106.4°	106.1°
N1	C1	C6	132.1°	133.9°
N4	C10	C11	119.2°	120.1°
C10	N4	H13	118.6°	120.0°
C10	C11	C12	122.2°	120.0°
C10	C11	CL1	117.4°	120.0°
CL3	C13	C12	118.9°	119.9°
C13	C12	C11	117.5°	120.0°
C13	C12	H8	121.2°	120.0°
C1	C2	C3	122.3°	119.5°
C2	C1	C6	121.5°	120.0°
C2	C3	C16	121.5°	120.1°
C2	C3	C4	115.4°	119.8°
C1	C6	C5	116.0°	119.8°
C1	C6	H5	122.0°	120.1°
C16	C3	C4	123.1°	120.1°
C3	C16	H10	109.5°	109.5°
C3	C16	H11	109.5°	109.4°
C3	C16	H12	109.5°	109.5°
C12	C11	CL1	120.4°	120.0°
C11	C12	H8	121.3°	120.0°
C3	C4	C5	122.2°	120.5°
C3	C4	H3	118.9°	119.8°
C6	C5	C4	122.6°	120.5°
C6	C5	H4	118.7°	119.8°
C5	C6	H5	122.0°	120.1°
C5	C4	H3	118.9°	119.8°
C4	C5	H4	118.7°	119.8°
H1	N3	H2	109.5°	119.9°
H6	C8	H7	109.5°	109.5°
H10	C16	H11	109.5°	109.5°
H10	C16	H12	109.5°	109.5°
H11	C16	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C15	C14	C10	179.9°	180.0°
CL2	C15	C14	C13	179.3°	180.0°
CL2	C15	C10	N4	0.6°	0.3°
CL2	C15	C10	C11	179.1°	180.0°
CL2	C15	C14	H9	0.7°	0.0°
N3	C7	N2	N1	179.2°	179.9°
N3	C7	N2	C2	178.8°	180.0°
N3	C7	N1	C8	1.7°	0.2°
N3	C7	N1	C1	179.5°	180.0°
C7	N3	H1	H2	120.0°	179.9°
N2	C7	N1	C8	179.1°	179.7°
N2	C7	N1	C1	0.3°	0.1°
C7	N2	C2	C1	0.9°	0.0°
C7	N2	C2	C3	179.8°	180.0°
N2	C7	N3	H1	0.0°	0.0°
N2	C7	N3	H2	120.0°	180.0°
N1	C7	N2	C2	0.4°	0.0°
C7	N1	C8	C9	107.8°	90.3°
C7	N1	C8	C1	178.6°	179.7°
C7	N1	C1	C2	0.8°	0.1°
C7	N1	C1	C6	179.9°	180.0°
N1	C7	N3	H1	179.1°	180.0°
N1	C7	N3	H2	59.1°	0.1°
C7	N1	C8	H6	132.1°	29.7°
C7	N1	C8	H7	12.2°	149.7°
C15	C14	C13	H9	180.0°	180.0°
C14	C15	C10	N4	179.2°	179.7°
C14	C15	C10	C11	1.0°	0.0°
C15	C14	C13	CL3	179.9°	180.0°
C15	C14	C13	C12	0.1°	0.0°
C10	C15	C14	C13	0.8°	0.0°
C15	C10	N4	C9	80.4°	89.1°
C15	C10	N4	C11	179.8°	179.7°
C15	C10	C11	C12	0.2°	0.0°
C15	C10	C11	CL1	177.8°	180.0°
C10	C15	C14	H9	179.2°	180.0°
C15	C10	N4	H13	99.6°	90.9°
C14	C13	CL3	C12	180.0°	180.0°
C14	C13	C12	C11	0.9°	0.1°
C14	C13	C12	H8	179.1°	180.0°
N2	C2	C1	N1	1.0°	0.0°
N2	C2	C1	C3	179.0°	180.0°
N2	C2	C1	C6	179.7°	180.0°
N2	C2	C3	C16	1.1°	0.0°
N2	C2	C3	C4	179.7°	180.0°
O1	C9	C8	N4	179.7°	179.9°
O1	C9	C8	N1	24.7°	0.1°
O1	C9	N4	C10	1.3°	5.0°
O1	C9	C8	H6	144.7°	120.1°
O1	C9	C8	H7	95.4°	120.0°
O1	C9	N4	H13	178.7°	175.0°
C9	C8	N1	H6	120.0°	119.9°
C9	C8	N1	H7	120.0°	120.0°
C9	C8	N1	C1	70.8°	90.0°
C8	C9	N4	C10	178.4°	175.0°
C9	C8	H6	H7	119.9°	120.0°
C8	C9	N4	H13	1.6°	5.0°
N4	C9	C8	N1	155.0°	180.0°
C9	N4	C10	H13	180.0°	180.0°
C9	N4	C10	C11	99.8°	91.2°
N4	C9	C8	H6	35.0°	60.0°
N4	C9	C8	H7	84.9°	60.0°
C8	N1	C1	C2	179.7°	179.7°
C8	N1	C1	C6	1.2°	0.3°
N1	C8	H6	H7	119.9°	120.1°
N1	C1	C2	C6	179.2°	180.0°
N1	C1	C2	C3	180.0°	180.0°
N1	C1	C6	C5	179.1°	180.0°
N1	C1	C6	H5	1.0°	0.0°
C1	N1	C8	H6	49.2°	150.0°
C1	N1	C8	H7	169.2°	30.0°
N4	C10	C11	C12	180.0°	179.7°
N4	C10	C11	CL1	2.0°	0.3°
C10	C11	C12	C13	0.7°	0.1°
C10	C11	C12	CL1	177.9°	180.0°
C10	C11	C12	H8	179.3°	180.0°
C11	C10	N4	H13	80.2°	88.8°
CL3	C13	C12	C11	179.1°	179.9°
CL3	C13	C12	H8	0.8°	0.0°
CL3	C13	C14	H9	0.1°	0.0°
C13	C12	C11	H8	180.0°	179.9°
C13	C12	C11	CL1	178.6°	180.0°
C12	C13	C14	H9	179.9°	180.0°
C1	C2	C3	C16	179.9°	180.0°
C1	C2	C3	C4	0.9°	0.0°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	H5	180.0°	179.9°
C3	C2	C1	C6	0.7°	0.0°
C2	C3	C16	C4	179.1°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C2	C3	C4	H3	179.6°	180.0°
C2	C3	C16	H10	90.4°	90.0°
C2	C3	C16	H11	149.6°	150.0°
C2	C3	C16	H12	29.6°	30.0°
C1	C6	C5	H5	180.0°	180.0°
C1	C6	C5	C4	0.4°	0.1°
C1	C6	C5	H4	179.6°	180.0°
C16	C3	C4	C5	179.6°	180.0°
C16	C3	C4	H3	0.4°	0.0°
C3	C16	H10	H11	120.0°	120.0°
C3	C16	H10	H12	120.0°	120.0°
C3	C16	H11	H12	120.0°	120.0°
CL1	C11	C12	H8	1.4°	0.0°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	H4	179.8°	180.0°
C4	C3	C16	H10	90.4°	90.0°
C4	C3	C16	H11	29.6°	30.0°
C4	C3	C16	H12	149.6°	150.0°
C6	C5	C4	H4	180.0°	179.9°
C6	C5	C4	H3	179.8°	180.0°
C4	C5	C6	H5	179.5°	179.9°
H3	C4	C5	H4	0.3°	0.1°
H4	C5	C6	H5	0.5°	0.0°
H10	C16	H11	H12	120.0°	120.0°

Release date:	2026-04-08
Definition date:	2025-09-15
Last modified:	2026-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	9Y8K