JOL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C10	doub	1.21Å	1.28Å
C11	C10	sing	1.51Å	1.53Å
C10	N2	sing	1.35Å	1.34Å
C9	N2	sing	1.46Å	1.48Å
C9	C8	sing	1.53Å	1.54Å
C8	C7	sing	1.53Å	1.51Å
C8	C12	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.52Å
C12	C13	sing	1.54Å	1.53Å
C6	N1	sing	1.47Å	1.47Å
C13	N1	sing	1.47Å	1.48Å
N1	S1	sing	1.66Å	1.65Å
O2	S1	doub	1.42Å	1.43Å
S1	O3	doub	1.42Å	1.44Å
S1	C5	sing	1.76Å	1.75Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C5	C14	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C15	C2	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.47Å
N2	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C15	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.08Å	1.08Å
C1	H17	sing	1.09Å	1.10Å
C1	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.08Å	1.08Å
C9	H21	sing	1.09Å	1.10Å
C9	H22	sing	1.09Å	1.10Å
C11	CL1	sing	1.80Å	1.83Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C10	C11	120.8°	119.9°
O4	C10	N2	125.9°	120.0°
C11	C10	N2	113.2°	120.1°
C10	C11	H7	101.7°	109.5°
C10	C11	H8	101.6°	109.4°
C10	C11	CL1	139.1°	109.5°
C10	N2	C9	125.3°	120.0°
C10	N2	H1	117.3°	119.9°
N2	C9	C8	120.7°	109.5°
C9	N2	H1	117.3°	120.0°
N2	C9	H21	106.6°	109.4°
N2	C9	H22	106.6°	109.5°
C9	C8	C7	109.3°	109.5°
C9	C8	C12	117.0°	109.4°
C9	C8	H6	105.7°	109.5°
C8	C9	H21	106.6°	109.4°
C8	C9	H22	106.6°	109.5°
C7	C8	C12	112.2°	109.6°
C8	C7	C6	115.3°	109.3°
C8	C7	H4	108.0°	109.5°
C8	C7	H5	108.0°	109.5°
C7	C8	H6	106.0°	109.5°
C8	C12	C13	114.0°	109.2°
C12	C8	H6	105.8°	109.4°
C8	C12	H14	108.4°	109.5°
C8	C12	H15	108.3°	109.5°
C7	C6	N1	112.0°	108.8°
C7	C6	H2	108.8°	109.6°
C7	C6	H3	108.9°	109.6°
C6	C7	H4	108.0°	109.5°
C6	C7	H5	108.0°	109.5°
C12	C13	N1	111.5°	108.5°
C12	C13	H12	109.0°	109.7°
C12	C13	H13	109.0°	109.8°
C13	C12	H14	108.3°	109.6°
C13	C12	H15	108.4°	109.4°
C6	N1	C13	112.7°	118.8°
C6	N1	S1	116.1°	120.6°
N1	C6	H2	108.8°	109.6°
N1	C6	H3	108.8°	109.6°
C13	N1	S1	118.1°	120.6°
N1	C13	H12	108.9°	109.6°
N1	C13	H13	109.0°	109.5°
N1	S1	O2	109.6°	106.4°
N1	S1	O3	106.6°	106.4°
N1	S1	C5	104.9°	107.3°
O2	S1	O3	119.1°	123.1°
O2	S1	C5	107.3°	106.4°
O3	S1	C5	108.5°	106.4°
S1	C5	C4	119.0°	120.0°
S1	C5	C14	120.4°	120.0°
C4	C5	C14	120.6°	120.0°
C5	C4	C3	119.3°	120.0°
C5	C4	H16	120.4°	120.0°
C5	C14	C15	119.7°	120.0°
C5	C14	H11	120.1°	120.0°
C4	C3	C2	121.3°	120.0°
C3	C4	H16	120.4°	120.0°
C4	C3	H20	119.4°	120.0°
C14	C15	C2	120.4°	120.0°
C14	C15	H10	119.8°	120.1°
C15	C14	H11	120.2°	120.0°
C3	C2	C15	118.6°	120.0°
C3	C2	C1	118.3°	120.0°
C2	C3	H20	119.3°	120.0°
C15	C2	C1	122.9°	120.0°
C2	C15	H10	119.8°	120.0°
C2	C1	H17	109.5°	109.5°
C2	C1	H18	109.5°	109.4°
C2	C1	H19	109.5°	109.4°
H2	C6	H3	109.5°	109.6°
H4	C7	H5	109.5°	109.5°
H7	C11	H8	109.4°	109.5°
H7	C11	CL1	101.6°	109.5°
H8	C11	CL1	101.7°	109.4°
H12	C13	H13	109.5°	109.7°
H14	C12	H15	109.4°	109.5°
H17	C1	H18	109.5°	109.5°
H17	C1	H19	109.5°	109.5°
H18	C1	H19	109.5°	109.5°
H21	C9	H22	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C10	C11	N2	176.2°	180.0°
O4	C10	N2	C9	18.2°	0.2°
O4	C10	N2	H1	161.8°	180.0°
O4	C10	C11	H7	5.8°	120.0°
O4	C10	C11	H8	107.1°	120.0°
O4	C10	C11	CL1	129.4°	0.0°
C11	C10	N2	C9	157.7°	179.7°
C11	C10	N2	H1	22.3°	0.0°
C10	C11	H7	H8	106.9°	120.0°
C10	C11	H7	CL1	146.1°	120.1°
C10	C11	H8	CL1	146.1°	120.0°
C10	N2	C9	H1	180.0°	179.7°
C10	N2	C9	C8	143.2°	179.7°
N2	C10	C11	H7	178.0°	59.9°
N2	C10	C11	H8	69.1°	60.1°
C10	N2	C9	H21	95.2°	59.8°
C10	N2	C9	H22	21.6°	60.2°
N2	C10	C11	CL1	54.5°	180.0°
N2	C9	C8	H21	121.6°	119.9°
N2	C9	C8	H22	121.6°	120.0°
N2	C9	C8	C7	71.5°	175.0°
N2	C9	C8	C12	57.4°	64.9°
N2	C9	C8	H6	174.9°	54.9°
N2	C9	H21	H22	114.9°	120.0°
C9	C8	C7	C12	131.5°	120.0°
C9	C8	C7	H6	113.5°	120.0°
C9	C8	C12	H6	117.3°	119.9°
C9	C8	C7	C6	179.7°	178.7°
C9	C8	C12	C13	163.4°	178.5°
C8	C9	N2	H1	36.8°	0.0°
C9	C8	C7	H4	58.9°	61.4°
C9	C8	C7	H5	59.4°	58.7°
C9	C8	C12	H14	42.7°	61.5°
C9	C8	C12	H15	75.9°	58.7°
C8	C9	H21	H22	114.9°	120.0°
C7	C8	C12	H6	115.2°	120.1°
C8	C7	C6	H4	120.8°	119.9°
C8	C7	C6	H5	120.9°	119.9°
C7	C8	C12	C13	35.9°	61.5°
C8	C7	C6	N1	6.6°	54.6°
C8	C7	C6	H2	113.8°	174.5°
C8	C7	C6	H3	126.9°	65.2°
C8	C7	H4	H5	117.4°	120.1°
C7	C8	C12	H14	84.8°	58.5°
C7	C8	C12	H15	156.6°	178.7°
C7	C8	C9	H21	166.9°	55.1°
C7	C8	C9	H22	50.1°	65.0°
C12	C8	C7	C6	48.8°	61.4°
C8	C12	C13	H14	120.7°	119.9°
C8	C12	C13	H15	120.7°	119.9°
C8	C12	C13	N1	16.4°	54.8°
C12	C8	C7	H4	169.6°	58.6°
C12	C8	C7	H5	72.1°	178.7°
C8	C12	C13	H12	103.8°	64.9°
C8	C12	C13	H13	136.8°	174.5°
C8	C12	H14	H15	117.9°	120.1°
C12	C8	C9	H21	64.1°	175.1°
C12	C8	C9	H22	179.0°	55.1°
C7	C6	N1	H2	120.4°	119.8°
C7	C6	N1	H3	120.4°	119.9°
C7	C6	N1	C13	48.9°	53.8°
C7	C6	N1	S1	170.5°	126.4°
C7	C6	H2	H3	118.9°	120.3°
C6	C7	H4	H5	117.4°	120.1°
C6	C7	C8	H6	66.3°	58.6°
C12	C13	N1	C6	61.5°	53.9°
C12	C13	N1	H12	120.3°	119.8°
C12	C13	N1	H13	120.3°	119.8°
C12	C13	N1	S1	158.7°	126.4°
C13	C12	C8	H6	79.3°	58.6°
C12	C13	H12	H13	119.1°	120.6°
C13	C12	H14	H15	118.0°	120.1°
C6	N1	C13	S1	139.8°	179.7°
C6	N1	S1	O2	49.8°	156.5°
C6	N1	S1	O3	180.0°	23.6°
C6	N1	S1	C5	65.1°	90.0°
N1	C6	H2	H3	118.8°	120.3°
N1	C6	C7	H4	127.4°	65.3°
N1	C6	C7	H5	114.3°	174.6°
C6	N1	C13	H12	58.8°	65.9°
C6	N1	C13	H13	178.2°	173.7°
C13	N1	S1	O2	171.7°	23.3°
C13	N1	S1	O3	41.5°	156.2°
C13	N1	S1	C5	73.4°	90.3°
C13	N1	C6	H2	169.3°	173.7°
C13	N1	C6	H3	71.5°	66.0°
N1	C13	H12	H13	119.1°	120.3°
N1	C13	C12	H14	137.2°	65.1°
N1	C13	C12	H15	104.2°	174.7°
N1	S1	O2	O3	123.1°	123.0°
N1	S1	O2	C5	113.3°	114.1°
N1	S1	O3	C5	112.4°	114.1°
N1	S1	C5	C4	88.4°	89.9°
N1	S1	C5	C14	89.2°	89.7°
S1	N1	C6	H2	50.1°	6.6°
S1	N1	C6	H3	69.1°	113.7°
S1	N1	C13	H12	81.0°	113.8°
S1	N1	C13	H13	38.4°	6.5°
O2	S1	O3	C5	123.1°	122.9°
O2	S1	C5	C4	28.1°	23.6°
O2	S1	C5	C14	154.3°	156.7°
O3	S1	C5	C4	158.0°	156.5°
O3	S1	C5	C14	24.4°	23.9°
S1	C5	C4	C14	177.6°	179.6°
S1	C5	C4	C3	177.9°	180.0°
S1	C5	C14	C15	178.1°	180.0°
S1	C5	C14	H11	1.9°	0.0°
S1	C5	C4	H16	2.1°	0.4°
C5	C4	C3	H16	180.0°	179.7°
C4	C5	C14	C15	0.6°	0.3°
C5	C4	C3	C2	2.3°	0.1°
C4	C5	C14	H11	179.4°	179.7°
C5	C4	C3	H20	177.7°	179.9°
C14	C5	C4	C3	0.3°	0.3°
C5	C14	C15	H11	180.0°	180.0°
C5	C14	C15	C2	2.9°	0.0°
C5	C14	C15	H10	177.1°	179.9°
C14	C5	C4	H16	179.7°	180.0°
C4	C3	C2	H20	180.0°	180.0°
C4	C3	C2	C15	4.6°	0.2°
C4	C3	C2	C1	179.6°	180.0°
C14	C15	C2	C3	4.8°	0.3°
C14	C15	C2	H10	180.0°	180.0°
C14	C15	C2	C1	179.7°	180.0°
C3	C2	C15	C1	174.8°	179.7°
C3	C2	C15	H10	175.2°	179.8°
C2	C3	C4	H16	177.7°	179.7°
C3	C2	C1	H17	92.3°	89.7°
C3	C2	C1	H18	147.7°	30.3°
C3	C2	C1	H19	27.7°	150.2°
C2	C15	C14	H11	177.1°	180.0°
C15	C2	C1	H17	92.8°	90.0°
C15	C2	C1	H18	27.2°	150.0°
C15	C2	C1	H19	147.2°	30.0°
C15	C2	C3	H20	175.5°	179.8°
C1	C2	C15	H10	0.3°	0.1°
C2	C1	H17	H18	120.0°	120.0°
C2	C1	H17	H19	120.0°	120.0°
C2	C1	H18	H19	120.0°	119.9°
C1	C2	C3	H20	0.4°	0.0°
H1	N2	C9	H21	84.8°	120.0°
H1	N2	C9	H22	158.4°	120.0°
H2	C6	C7	H4	7.0°	54.5°
H2	C6	C7	H5	125.3°	65.6°
H3	C6	C7	H4	112.2°	174.8°
H3	C6	C7	H5	6.1°	54.7°
H4	C7	C8	H6	54.6°	178.5°
H5	C7	C8	H6	172.9°	61.3°
H6	C8	C12	H14	160.1°	178.6°
H6	C8	C12	H15	41.4°	61.3°
H6	C8	C9	H21	53.3°	65.0°
H6	C8	C9	H22	63.5°	175.0°
H7	C11	H8	CL1	106.9°	120.0°
H10	C15	C14	H11	2.9°	0.1°
H12	C13	C12	H14	16.9°	175.2°
H12	C13	C12	H15	135.5°	55.0°
H13	C13	C12	H14	102.5°	54.6°
H13	C13	C12	H15	16.1°	65.6°
H16	C4	C3	H20	2.3°	0.3°
H17	C1	H18	H19	120.0°	120.0°

Release date:	2025-02-19
Definition date:	2023-08-08
Last modified:	2025-02-14
Release status:	REL
Processing site:	PDBE
Derived from:	8Q55