A1BJX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
O3	C6	doub	1.22Å	1.26Å
C7	C6	sing	1.48Å	1.48Å
C7	C12	doub	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.51Å	1.51Å
C11	C12	sing	1.39Å	1.39Å	Aromatic
C6	N2	sing	1.35Å	1.39Å
CL1	C3	sing	1.74Å	1.74Å
C12	O4	sing	1.36Å	1.38Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	C14	sing	1.38Å	1.40Å	Aromatic
CL2	C14	sing	1.74Å	1.73Å
C3	C4	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
N2	N1	sing	1.40Å	1.39Å
C4	C5	doub	1.38Å	1.40Å	Aromatic
C13	C5	sing	1.38Å	1.40Å	Aromatic
N1	S1	sing	1.66Å	1.69Å
C5	S1	sing	1.76Å	1.79Å
S1	O1	doub	1.42Å	1.42Å
S1	O2	doub	1.42Å	1.42Å
N2	H6	sing	0.97Å	1.00Å
C9	H8	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
O4	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	C10	120.3°	120.3°
C9	C8	C7	122.4°	119.9°
C8	C9	H8	119.8°	119.9°
C9	C8	H7	118.8°	120.0°
C9	C10	C11	119.3°	120.4°
C10	C9	H8	119.8°	119.8°
C9	C10	H9	120.4°	119.8°
C8	C7	C6	122.4°	120.2°
C8	C7	C12	115.2°	119.6°
C7	C8	H7	118.8°	120.1°
C10	C11	C12	118.7°	120.1°
C11	C10	H9	120.3°	119.8°
C10	C11	H10	120.6°	119.9°
O3	C6	C7	116.9°	120.0°
O3	C6	N2	116.0°	120.0°
C6	C7	C12	122.4°	120.2°
C7	C6	N2	127.0°	120.0°
C7	C12	C11	124.0°	119.7°
C7	C12	O4	115.1°	120.1°
C1	C2	C3	123.1°	120.0°
C1	C2	C14	123.9°	120.0°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C11	C12	O4	120.8°	120.2°
C12	C11	H10	120.6°	120.0°
C6	N2	N1	130.1°	120.0°
C6	N2	H6	114.9°	120.0°
CL1	C3	C2	117.3°	120.0°
CL1	C3	C4	117.8°	120.0°
C12	O4	H11	109.5°	114.0°
C3	C2	C14	113.0°	119.9°
C2	C3	C4	124.9°	120.0°
C2	C14	CL2	117.9°	120.0°
C2	C14	C13	123.5°	120.0°
CL2	C14	C13	118.6°	120.0°
C3	C4	C5	121.0°	120.0°
C3	C4	H4	119.5°	120.0°
C14	C13	C5	122.6°	120.0°
C14	C13	H12	118.7°	120.0°
N2	N1	S1	126.1°	120.0°
N1	N2	H6	115.0°	120.0°
N2	N1	H5	105.2°	120.0°
C4	C5	C13	115.1°	120.0°
C4	C5	S1	122.3°	120.0°
C5	C4	H4	119.5°	120.0°
C13	C5	S1	122.6°	120.0°
C5	C13	H12	118.6°	120.0°
N1	S1	C5	107.5°	107.2°
N1	S1	O1	109.0°	106.4°
N1	S1	O2	107.4°	106.4°
S1	N1	H5	105.2°	120.0°
C5	S1	O1	110.3°	106.5°
C5	S1	O2	105.9°	106.4°
O1	S1	O2	116.3°	123.2°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	C10	H8	180.0°	179.6°
C9	C8	C7	H7	180.0°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C9	C8	C7	C6	179.5°	180.0°
C9	C8	C7	C12	0.1°	0.0°
C8	C9	C10	H9	179.9°	180.0°
C10	C9	C8	C7	0.1°	0.0°
C9	C10	C11	H9	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C9	C10	C11	H10	179.7°	179.9°
C10	C9	C8	H7	180.0°	179.9°
C8	C7	C6	O3	9.3°	179.9°
C8	C7	C6	C12	179.4°	180.0°
C8	C7	C12	C11	0.3°	0.0°
C8	C7	C6	N2	169.9°	0.0°
C8	C7	C12	O4	179.7°	180.0°
C7	C8	C9	H8	179.9°	179.7°
C10	C11	C12	C7	0.4°	0.0°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	O4	179.8°	180.0°
C11	C10	C9	H8	179.8°	179.7°
O3	C6	C7	N2	179.1°	179.9°
O3	C6	C7	C12	171.4°	0.0°
O3	C6	N2	N1	0.3°	0.1°
O3	C6	N2	H6	179.7°	179.7°
C6	C7	C12	C11	179.7°	180.0°
C6	C7	C12	O4	0.9°	0.0°
C7	C6	N2	N1	179.5°	180.0°
C7	C6	N2	H6	0.5°	0.2°
C6	C7	C8	H7	0.5°	0.0°
C7	C12	C11	O4	179.4°	180.0°
C12	C7	C6	N2	9.5°	180.0°
C7	C12	C11	H10	179.6°	179.9°
C12	C7	C8	H7	179.9°	180.0°
C7	C12	O4	H11	180.0°	90.0°
C1	C2	C3	CL1	0.1°	0.3°
C1	C2	C3	C14	180.0°	179.9°
C1	C2	C14	CL2	0.4°	0.1°
C1	C2	C3	C4	180.0°	180.0°
C1	C2	C14	C13	179.7°	180.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	119.9°
C2	C1	H2	H3	120.0°	120.0°
C12	C11	C10	H9	179.7°	180.0°
C11	C12	O4	H11	0.6°	89.9°
C6	N2	N1	H6	180.0°	179.8°
C6	N2	N1	S1	123.0°	124.7°
C6	N2	N1	H5	114.8°	55.2°
CL1	C3	C2	C4	179.8°	179.7°
CL1	C3	C2	C14	179.9°	179.7°
CL1	C3	C4	C5	180.0°	179.7°
CL1	C3	C4	H4	0.1°	0.2°
O4	C12	C11	H10	0.2°	0.1°
C3	C2	C14	CL2	179.6°	180.0°
C3	C2	C14	C13	0.2°	0.1°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C1	H1	90.0°	90.0°
C3	C2	C1	H2	150.0°	150.0°
C3	C2	C1	H3	30.0°	29.9°
C2	C3	C4	H4	179.8°	179.9°
C2	C14	CL2	C13	179.3°	179.9°
C14	C2	C3	C4	0.1°	0.0°
C2	C14	C13	C5	0.4°	0.1°
C14	C2	C1	H1	90.0°	90.1°
C14	C2	C1	H2	30.0°	29.9°
C14	C2	C1	H3	150.0°	150.0°
C2	C14	C13	H12	179.6°	180.0°
CL2	C14	C13	C5	179.7°	180.0°
CL2	C14	C13	H12	0.3°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C13	0.1°	0.0°
C3	C4	C5	S1	179.9°	180.0°
C14	C13	C5	C4	0.2°	0.0°
C14	C13	C5	H12	180.0°	179.9°
C14	C13	C5	S1	179.9°	179.9°
N2	N1	S1	H5	122.2°	179.9°
N2	N1	S1	C5	57.8°	60.1°
N2	N1	S1	O1	177.4°	53.5°
N2	N1	S1	O2	55.7°	173.5°
C4	C5	C13	S1	180.0°	180.0°
C4	C5	S1	N1	108.4°	90.1°
C4	C5	S1	O1	10.4°	23.5°
C4	C5	S1	O2	137.1°	156.4°
C4	C5	C13	H12	179.8°	180.0°
C13	C5	S1	N1	71.6°	90.0°
C13	C5	S1	O1	169.6°	156.4°
C13	C5	S1	O2	43.0°	23.5°
C13	C5	C4	H4	179.9°	179.9°
N1	S1	C5	O1	118.8°	113.6°
N1	S1	C5	O2	114.6°	113.5°
N1	S1	O1	O2	121.5°	122.9°
S1	N1	N2	H6	57.0°	55.1°
C5	S1	O1	O2	120.6°	123.0°
S1	C5	C13	H12	0.1°	0.0°
S1	C5	C4	H4	0.2°	0.1°
C5	S1	N1	H5	179.9°	120.0°
O1	S1	N1	H5	60.4°	126.4°
O2	S1	N1	H5	66.5°	6.5°
H6	N2	N1	H5	65.2°	125.0°
H8	C9	C10	H9	0.2°	0.4°
H8	C9	C8	H7	0.1°	0.3°
H1	C1	H2	H3	120.0°	120.1°
H9	C10	C11	H10	0.3°	0.1°

Release date:	2025-08-20
Definition date:	2024-12-09
Last modified:	2025-08-15
Release status:	REL
Processing site:	RCSB
Derived from:	7HQK