A1ETU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL3	C15	sing	1.74Å	1.79Å
C16	N2	doub	1.32Å	1.28Å	Aromatic
C16	C15	sing	1.38Å	1.53Å	Aromatic
N2	C17	sing	1.32Å	1.48Å	Aromatic
C15	C12	doub	1.39Å	1.30Å	Aromatic
C12	C13	sing	1.39Å	1.50Å	Aromatic
C12	C11	sing	1.51Å	1.54Å
C17	C13	doub	1.38Å	1.32Å	Aromatic
O2	C10	doub	1.21Å	1.18Å
C13	CL2	sing	1.74Å	1.79Å
C11	C10	sing	1.51Å	1.53Å
C10	C5	sing	1.46Å	1.54Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C5	C4	sing	1.46Å	1.41Å	Aromatic
C9	C4	doub	1.40Å	1.39Å	Aromatic
C9	C8	sing	1.37Å	1.37Å	Aromatic
C6	C1	sing	1.38Å	1.37Å	Aromatic
C4	C3	sing	1.41Å	1.43Å	Aromatic
C8	C7	doub	1.39Å	1.36Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.41Å	1.39Å	Aromatic
C3	N1	doub	1.34Å	1.34Å	Aromatic
C7	N1	sing	1.31Å	1.32Å	Aromatic
C7	CL1	sing	1.74Å	1.79Å
C2	O1	sing	1.35Å	1.41Å
O1	C14	sing	1.43Å	1.40Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H7	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL3	C15	C16	116.1°	120.4°
CL3	C15	C12	123.5°	120.4°
N2	C16	C15	120.8°	120.8°
C16	N2	C17	119.3°	121.7°
N2	C16	H10	119.6°	119.6°
C16	C15	C12	120.4°	119.1°
C15	C16	H10	119.6°	119.6°
N2	C17	C13	120.9°	120.8°
N2	C17	H11	119.5°	119.6°
C15	C12	C13	118.3°	118.4°
C15	C12	C11	122.1°	120.8°
C13	C12	C11	119.7°	120.8°
C12	C13	C17	120.4°	119.1°
C12	C13	CL2	122.2°	120.4°
C12	C11	C10	111.7°	109.5°
C12	C11	H5	108.9°	109.5°
C12	C11	H6	108.9°	109.5°
C17	C13	CL2	117.4°	120.4°
C13	C17	H11	119.6°	119.6°
O2	C10	C11	117.4°	120.0°
O2	C10	C5	121.2°	120.0°
C11	C10	C5	121.4°	120.0°
C10	C11	H5	108.9°	109.5°
C10	C11	H6	108.9°	109.5°
C10	C5	C6	118.9°	120.6°
C10	C5	C4	122.3°	120.6°
C6	C5	C4	118.8°	118.8°
C5	C6	C1	121.8°	120.6°
C5	C6	H2	119.1°	119.7°
C5	C4	C9	125.3°	121.4°
C5	C4	C3	118.9°	119.3°
C4	C9	C8	121.4°	118.1°
C9	C4	C3	115.8°	119.3°
C4	C9	H4	119.3°	121.0°
C9	C8	C7	118.5°	119.8°
C9	C8	H3	120.8°	120.1°
C8	C9	H4	119.3°	120.9°
C6	C1	C2	120.8°	121.7°
C1	C6	H2	119.0°	119.7°
C6	C1	H1	119.6°	119.2°
C4	C3	C2	120.2°	119.1°
C4	C3	N1	121.9°	119.8°
C8	C7	N1	123.4°	121.7°
C8	C7	CL1	118.7°	119.2°
C7	C8	H3	120.8°	120.1°
C1	C2	C3	119.4°	120.6°
C1	C2	O1	123.2°	119.7°
C2	C1	H1	119.6°	119.1°
C2	C3	N1	117.9°	121.1°
C3	C2	O1	117.4°	119.7°
C3	N1	C7	119.1°	121.3°
N1	C7	CL1	117.9°	119.1°
C2	O1	C14	117.4°	117.0°
O1	C14	H8	109.5°	109.5°
O1	C14	H7	109.5°	109.5°
O1	C14	H9	109.5°	109.5°
H5	C11	H6	109.5°	109.4°
H8	C14	H7	109.4°	109.5°
H8	C14	H9	109.4°	109.4°
H7	C14	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL3	C15	C16	N2	179.8°	179.8°
CL3	C15	C16	C12	179.8°	180.0°
CL3	C15	C12	C13	179.8°	180.0°
CL3	C15	C12	C11	1.0°	0.0°
CL3	C15	C16	H10	0.2°	0.1°
N2	C16	C15	H10	180.0°	179.8°
N2	C16	C15	C12	0.0°	0.2°
C16	N2	C17	C13	0.0°	0.1°
C16	N2	C17	H11	180.0°	180.0°
C15	C16	N2	C17	0.2°	0.2°
C16	C15	C12	C13	0.3°	0.0°
C16	C15	C12	C11	179.2°	179.9°
N2	C17	C13	C12	0.4°	0.3°
N2	C17	C13	H11	180.0°	180.0°
N2	C17	C13	CL2	179.9°	180.0°
C17	N2	C16	H10	179.8°	180.0°
C15	C12	C13	C11	178.8°	179.9°
C15	C12	C13	C17	0.5°	0.2°
C15	C12	C13	CL2	179.9°	180.0°
C15	C12	C11	C10	117.2°	90.0°
C15	C12	C11	H5	3.1°	30.1°
C15	C12	C11	H6	122.5°	150.0°
C12	C15	C16	H10	180.0°	180.0°
C12	C13	C17	CL2	179.6°	179.8°
C13	C12	C11	C10	64.0°	89.9°
C12	C13	C17	H11	179.6°	179.8°
C13	C12	C11	H5	175.7°	150.0°
C13	C12	C11	H6	56.3°	30.1°
C11	C12	C13	C17	179.4°	179.7°
C12	C11	C10	O2	21.5°	0.0°
C11	C12	C13	CL2	1.1°	0.1°
C12	C11	C10	H5	120.3°	120.0°
C12	C11	C10	H6	120.3°	120.0°
C12	C11	C10	C5	159.1°	180.0°
C12	C11	H5	H6	119.0°	120.0°
O2	C10	C11	C5	179.4°	180.0°
O2	C10	C5	C6	167.6°	174.4°
O2	C10	C5	C4	12.3°	5.6°
O2	C10	C11	H5	98.8°	120.0°
O2	C10	C11	H6	141.8°	120.0°
CL2	C13	C17	H11	0.1°	0.0°
C11	C10	C5	C6	11.8°	5.7°
C11	C10	C5	C4	168.3°	174.4°
C10	C11	H5	H6	119.0°	120.0°
C10	C5	C6	C4	180.0°	179.9°
C10	C5	C4	C9	0.0°	0.1°
C10	C5	C6	C1	179.9°	180.0°
C10	C5	C4	C3	179.9°	180.0°
C10	C5	C6	H2	0.1°	0.0°
C5	C10	C11	H5	80.6°	60.0°
C5	C10	C11	H6	38.8°	60.0°
C6	C5	C4	C9	180.0°	180.0°
C5	C6	C1	H2	180.0°	180.0°
C6	C5	C4	C3	0.1°	0.0°
C5	C6	C1	C2	0.0°	0.0°
C5	C6	C1	H1	179.9°	179.9°
C5	C4	C9	C3	179.9°	180.0°
C5	C4	C9	C8	180.0°	180.0°
C4	C5	C6	C1	0.0°	0.0°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	N1	180.0°	179.9°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C9	H4	0.0°	0.1°
C4	C9	C8	H4	180.0°	179.9°
C4	C9	C8	C7	0.1°	0.0°
C9	C4	C3	C2	180.0°	179.9°
C9	C4	C3	N1	0.1°	0.0°
C4	C9	C8	H3	179.9°	179.9°
C8	C9	C4	C3	0.1°	0.0°
C9	C8	C7	H3	180.0°	180.0°
C9	C8	C7	N1	0.0°	0.1°
C9	C8	C7	CL1	179.8°	180.0°
C6	C1	C2	H1	180.0°	179.9°
C6	C1	C2	C3	0.1°	0.1°
C6	C1	C2	O1	179.9°	179.9°
C4	C3	C2	C1	0.0°	0.1°
C4	C3	C2	N1	180.0°	179.9°
C4	C3	N1	C7	0.0°	0.0°
C4	C3	C2	O1	179.9°	179.9°
C3	C4	C9	H4	179.9°	179.9°
C8	C7	N1	C3	0.1°	0.0°
C8	C7	N1	CL1	179.7°	180.0°
C7	C8	C9	H4	179.9°	180.0°
C1	C2	C3	O1	179.9°	179.8°
C1	C2	C3	N1	179.9°	180.0°
C1	C2	O1	C14	17.9°	0.1°
C2	C1	C6	H2	180.0°	180.0°
C2	C3	N1	C7	179.9°	179.9°
C3	C2	O1	C14	162.2°	179.9°
C3	C2	C1	H1	179.9°	179.9°
C3	N1	C7	CL1	179.7°	180.0°
N1	C3	C2	O1	0.1°	0.2°
N1	C7	C8	H3	180.0°	179.9°
CL1	C7	C8	H3	0.2°	0.0°
O1	C2	C1	H1	0.0°	0.0°
C2	O1	C14	H8	180.0°	60.1°
C2	O1	C14	H7	60.0°	59.9°
C2	O1	C14	H9	60.0°	180.0°
O1	C14	H8	H7	120.0°	120.0°
O1	C14	H8	H9	120.0°	120.0°
O1	C14	H7	H9	120.0°	120.1°
H2	C6	C1	H1	0.1°	0.1°
H3	C8	C9	H4	0.1°	0.0°
H8	C14	H7	H9	120.0°	119.9°

Release date:	2026-05-27
Definition date:	2025-07-17
Last modified:	2026-05-22
Release status:	REL
Processing site:	PDBC
Derived from:	9VVE