A1JS1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C6	doub	1.21Å	1.23Å
BR1	C14	sing	1.89Å	1.90Å
O1	C1	doub	1.22Å	1.27Å
C7	C6	sing	1.52Å	1.53Å
C7	C8	sing	1.53Å	1.50Å
C6	C5	sing	1.47Å	1.47Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C9	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.37Å	Aromatic
C1	O2	sing	1.35Å	1.26Å
C1	C2	sing	1.47Å	1.49Å
C5	C2	sing	1.46Å	1.44Å	Aromatic
C5	C4	doub	1.37Å	1.36Å	Aromatic
C9	C8	sing	1.51Å	1.52Å
C9	C10	doub	1.38Å	1.39Å	Aromatic
C8	C15	sing	1.53Å	1.54Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.37Å	1.35Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C10	CL1	sing	1.74Å	1.74Å
C4	C15	sing	1.51Å	1.49Å
C4	O3	sing	1.33Å	1.37Å	Aromatic
C3	O3	sing	1.34Å	1.37Å	Aromatic
O2	H10	sing	0.97Å	0.95Å
C3	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H9	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C6	C7	120.6°	122.5°
O4	C6	C5	123.6°	122.4°
BR1	C14	C13	115.1°	120.0°
BR1	C14	C9	123.4°	120.0°
O1	C1	O2	120.9°	120.0°
O1	C1	C2	121.1°	120.0°
C6	C7	C8	112.7°	108.2°
C7	C6	C5	115.8°	115.1°
C6	C7	H2	108.7°	109.7°
C6	C7	H3	108.6°	109.8°
C7	C8	C9	115.9°	109.3°
C7	C8	C15	109.6°	110.9°
C8	C7	H2	108.6°	109.7°
C8	C7	H3	108.7°	109.7°
C7	C8	H4	105.4°	109.2°
C6	C5	C2	134.9°	131.2°
C6	C5	C4	118.3°	122.4°
C13	C14	C9	121.5°	120.0°
C14	C13	C12	119.5°	120.1°
C14	C13	H7	120.2°	120.0°
C14	C9	C8	130.5°	120.0°
C14	C9	C10	117.2°	120.0°
C13	C12	C11	120.6°	120.0°
C13	C12	H6	119.7°	120.0°
C12	C13	H7	120.3°	120.0°
O2	C1	C2	117.9°	120.0°
C1	O2	H10	109.5°	117.0°
C1	C2	C5	129.3°	127.5°
C1	C2	C3	125.0°	127.5°
C2	C5	C4	106.8°	106.4°
C5	C2	C3	105.7°	105.1°
C5	C4	C15	128.1°	122.7°
C5	C4	O3	109.8°	108.1°
C8	C9	C10	111.7°	120.0°
C9	C8	C15	114.6°	109.3°
C9	C8	H4	105.2°	109.2°
C9	C10	C11	122.0°	120.0°
C9	C10	CL1	119.8°	120.0°
C8	C15	C4	107.6°	109.4°
C15	C8	H4	105.1°	109.0°
C8	C15	H9	109.9°	109.9°
C8	C15	H8	110.0°	108.9°
C12	C11	C10	119.2°	120.1°
C12	C11	H5	120.4°	120.0°
C11	C12	H6	119.7°	120.0°
C2	C3	O3	110.8°	109.0°
C2	C3	H1	124.6°	125.5°
C11	C10	CL1	118.3°	120.0°
C10	C11	H5	120.4°	119.9°
C15	C4	O3	122.1°	129.1°
C4	C15	H9	110.0°	109.5°
C4	C15	H8	109.9°	109.5°
C4	O3	C3	106.9°	111.4°
O3	C3	H1	124.6°	125.5°
H2	C7	H3	109.5°	109.7°
H9	C15	H8	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C6	C7	C5	177.8°	180.0°
O4	C6	C7	C8	147.5°	137.9°
O4	C6	C5	C2	3.1°	11.3°
O4	C6	C5	C4	178.8°	168.7°
O4	C6	C7	H2	92.1°	102.4°
O4	C6	C7	H3	27.0°	18.2°
BR1	C14	C13	C9	179.5°	179.5°
BR1	C14	C13	C12	177.8°	180.0°
BR1	C14	C9	C8	8.7°	0.3°
BR1	C14	C9	C10	178.5°	180.0°
BR1	C14	C13	H7	2.2°	0.2°
O1	C1	O2	C2	176.4°	179.7°
O1	C1	C2	C5	3.9°	0.3°
O1	C1	C2	C3	175.1°	180.0°
O1	C1	O2	H10	0.0°	0.0°
C6	C7	C8	H2	120.5°	119.7°
C6	C7	C8	H3	120.5°	119.7°
C7	C6	C5	C2	174.6°	168.7°
C7	C6	C5	C4	3.5°	11.3°
C6	C7	C8	C9	168.4°	175.5°
C6	C7	C8	C15	60.1°	64.0°
C6	C7	H2	H3	118.5°	120.6°
C6	C7	C8	H4	52.5°	56.1°
C8	C7	C6	C5	34.8°	42.1°
C7	C8	C9	C14	49.1°	120.1°
C7	C8	C9	C15	129.2°	121.5°
C7	C8	C9	H4	116.0°	119.4°
C7	C8	C9	C10	121.2°	59.6°
C7	C8	C15	H4	112.8°	120.2°
C7	C8	C15	C4	51.8°	52.2°
C8	C7	H2	H3	118.5°	120.6°
C7	C8	C15	H9	67.9°	172.5°
C7	C8	C15	H8	171.5°	67.5°
C6	C5	C2	C1	0.1°	0.2°
C6	C5	C2	C4	178.2°	180.0°
C6	C5	C2	C3	179.0°	179.5°
C6	C5	C4	C15	1.7°	0.3°
C6	C5	C4	O3	179.7°	179.5°
C5	C6	C7	H2	85.7°	77.6°
C5	C6	C7	H3	155.3°	161.8°
C14	C13	C12	H7	180.0°	179.7°
C13	C14	C9	C8	171.9°	179.8°
C13	C14	C9	C10	2.1°	0.5°
C14	C13	C12	C11	2.4°	0.3°
C14	C13	C12	H6	177.6°	179.7°
C9	C14	C13	C12	2.7°	0.6°
C14	C9	C8	C10	170.3°	179.7°
C14	C9	C8	C15	80.0°	118.4°
C14	C9	C10	C11	1.1°	0.2°
C14	C9	C10	CL1	179.2°	179.7°
C14	C9	C8	H4	165.1°	0.7°
C9	C14	C13	H7	177.3°	179.7°
C13	C12	C11	H6	180.0°	179.9°
C13	C12	C11	C10	1.5°	0.0°
C13	C12	C11	H5	178.5°	180.0°
O2	C1	C2	C5	179.8°	179.4°
O2	C1	C2	C3	1.3°	0.3°
C1	C2	C5	C3	179.1°	179.8°
C1	C2	C5	C4	178.3°	179.8°
C1	C2	C3	O3	179.0°	180.0°
C2	C1	O2	H10	176.3°	179.7°
C1	C2	C3	H1	1.0°	0.0°
C2	C5	C4	C15	179.7°	179.8°
C2	C5	C4	O3	1.1°	0.5°
C5	C2	C3	O3	0.1°	0.3°
C5	C2	C3	H1	179.8°	179.7°
C5	C4	C15	C8	23.1°	20.3°
C4	C5	C2	C3	0.8°	0.5°
C5	C4	C15	O3	178.4°	179.7°
C5	C4	O3	C3	1.1°	0.4°
C5	C4	C15	H9	96.6°	140.9°
C5	C4	C15	H8	142.8°	99.0°
C9	C8	C15	H4	115.0°	119.3°
C8	C9	C10	C11	172.9°	179.9°
C8	C9	C10	CL1	7.5°	0.0°
C9	C8	C15	C4	176.0°	172.7°
C9	C8	C7	H2	71.1°	64.8°
C9	C8	C7	H3	47.9°	55.8°
C9	C8	C15	H9	64.3°	67.0°
C9	C8	C15	H8	56.2°	53.0°
C10	C9	C8	C15	109.6°	61.9°
C9	C10	C11	C12	0.9°	0.0°
C9	C10	C11	CL1	179.7°	179.9°
C10	C9	C8	H4	5.2°	179.0°
C9	C10	C11	H5	179.1°	179.9°
C8	C15	C4	H9	119.7°	120.5°
C8	C15	C4	H8	119.7°	119.4°
C8	C15	C4	O3	155.4°	160.0°
C15	C8	C7	H2	60.4°	55.7°
C15	C8	C7	H3	179.5°	176.3°
C8	C15	H9	H8	120.9°	119.6°
C12	C11	C10	H5	180.0°	180.0°
C12	C11	C10	CL1	179.5°	179.9°
C11	C12	C13	H7	177.6°	179.9°
C2	C3	O3	C4	0.6°	0.0°
C2	C3	O3	H1	180.0°	180.0°
C10	C11	C12	H6	178.5°	180.0°
CL1	C10	C11	H5	0.5°	0.0°
C15	C4	O3	C3	179.8°	179.9°
C4	C15	C8	H4	61.0°	68.0°
C4	C15	H9	H8	120.9°	120.1°
C4	O3	C3	H1	179.5°	179.9°
O3	C4	C15	H9	84.9°	39.4°
O3	C4	C15	H8	35.6°	80.7°
H2	C7	C8	H4	173.0°	175.8°
H3	C7	C8	H4	67.9°	63.6°
H4	C8	C15	H9	179.3°	52.3°
H4	C8	C15	H8	58.7°	172.3°
H5	C11	C12	H6	1.5°	0.1°
H6	C12	C13	H7	2.5°	0.0°

Release date:	2026-05-27
Definition date:	2025-10-21
Last modified:	2026-05-22
Release status:	REL
Processing site:	PDBE
Derived from:	9T0T