A1JLX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C15	sing	1.53Å	1.54Å
O3	C18	doub	1.21Å	1.24Å
C15	C14	sing	1.56Å	1.58Å
C15	C16	sing	1.53Å	1.55Å
C15	S	sing	1.84Å	1.80Å
C14	C18	sing	1.51Å	1.54Å
C14	N2	sing	1.49Å	1.48Å
C18	O4	sing	1.34Å	1.28Å
C	C1	sing	1.51Å	1.51Å
S	C12	sing	1.83Å	1.77Å
N2	C12	sing	1.48Å	1.45Å
N2	C13	sing	1.36Å	1.32Å
C12	C11	sing	1.54Å	1.54Å
C1	O	sing	1.33Å	1.35Å	Aromatic
C1	C2	doub	1.37Å	1.47Å	Aromatic
O1	C10	doub	1.22Å	1.18Å
O	N	sing	1.21Å	1.38Å	Aromatic
C2	C10	sing	1.47Å	1.47Å
C2	C3	sing	1.48Å	1.50Å	Aromatic
C10	N1	sing	1.35Å	1.32Å
C13	C11	sing	1.51Å	1.50Å
C13	O2	doub	1.21Å	1.26Å
N	C3	doub	1.31Å	1.39Å	Aromatic
C11	N1	sing	1.46Å	1.43Å
C3	C4	sing	1.48Å	1.51Å
C5	C4	doub	1.39Å	1.41Å	Aromatic
C5	C6	sing	1.38Å	1.42Å	Aromatic
C4	C9	sing	1.39Å	1.42Å	Aromatic
C6	C7	doub	1.38Å	1.42Å	Aromatic
C9	C8	doub	1.38Å	1.41Å	Aromatic
C7	C8	sing	1.38Å	1.41Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C11	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C16	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.09Å	1.10Å
C17	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
O4	H11	sing	0.97Å	0.95Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C5	H15	sing	1.08Å	1.08Å
C6	H16	sing	1.08Å	1.08Å
C7	H17	sing	1.08Å	1.08Å
C8	H18	sing	1.08Å	1.08Å
C9	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C15	C14	108.3°	111.4°
C17	C15	C16	111.4°	111.2°
C17	C15	S	108.6°	111.6°
C15	C17	H7	109.5°	109.5°
C15	C17	H8	109.5°	109.5°
C15	C17	H9	109.5°	109.5°
O3	C18	C14	115.7°	120.0°
O3	C18	O4	121.6°	120.0°
C14	C15	C16	115.5°	111.4°
C14	C15	S	105.7°	99.6°
C15	C14	C18	115.5°	109.6°
C15	C14	N2	104.4°	109.4°
C15	C14	H10	105.0°	109.6°
C16	C15	S	107.0°	111.2°
C15	C16	H4	109.5°	109.4°
C15	C16	H5	109.5°	109.4°
C15	C16	H6	109.5°	109.5°
C15	S	C12	99.2°	95.1°
C18	C14	N2	119.3°	109.4°
C14	C18	O4	122.6°	120.0°
C18	C14	H10	105.5°	109.6°
C14	N2	C12	120.6°	112.9°
C14	N2	C13	136.3°	118.0°
N2	C14	H10	106.1°	109.2°
C18	O4	H11	109.5°	117.0°
C	C1	O	118.7°	126.8°
C	C1	C2	138.1°	126.7°
C1	C	H12	109.5°	109.4°
C1	C	H13	109.5°	109.5°
C1	C	H14	109.5°	109.5°
S	C12	N2	99.2°	106.0°
S	C12	C11	114.8°	113.3°
S	C12	H3	114.6°	115.0°
C12	N2	C13	97.7°	94.8°
N2	C12	C11	84.1°	86.6°
N2	C12	H3	120.6°	116.5°
N2	C13	C11	90.6°	91.7°
N2	C13	O2	137.8°	134.2°
C12	C11	C13	86.8°	86.8°
C12	C11	N1	113.8°	113.7°
C12	C11	H2	112.4°	113.7°
C11	C12	H3	118.6°	116.0°
O	C1	C2	103.3°	106.6°
C1	O	N	115.7°	113.4°
C1	C2	C10	127.5°	128.6°
C1	C2	C3	107.7°	102.9°
O1	C10	C2	119.0°	120.0°
O1	C10	N1	121.7°	120.0°
O	N	C3	108.1°	112.1°
C10	C2	C3	124.8°	128.6°
C2	C10	N1	118.8°	120.0°
C2	C3	N	105.2°	105.1°
C2	C3	C4	126.7°	127.5°
C10	N1	C11	125.3°	120.0°
C10	N1	H1	117.4°	120.0°
C11	C13	O2	131.7°	134.1°
C13	C11	N1	113.7°	113.7°
C13	C11	H2	113.1°	113.7°
N	C3	C4	128.0°	127.5°
C11	N1	H1	117.4°	120.0°
N1	C11	H2	114.2°	112.9°
C3	C4	C5	119.2°	120.1°
C3	C4	C9	121.1°	120.1°
C4	C5	C6	120.9°	119.9°
C5	C4	C9	119.6°	119.8°
C4	C5	H15	119.6°	120.1°
C5	C6	C7	118.8°	120.1°
C6	C5	H15	119.6°	120.0°
C5	C6	H16	120.6°	119.9°
C4	C9	C8	120.1°	119.8°
C4	C9	H19	120.0°	120.1°
C6	C7	C8	120.9°	120.3°
C7	C6	H16	120.6°	120.0°
C6	C7	H17	119.6°	119.9°
C9	C8	C7	119.8°	120.1°
C9	C8	H18	120.1°	119.9°
C8	C9	H19	119.9°	120.1°
C8	C7	H17	119.6°	119.9°
C7	C8	H18	120.1°	120.0°
H4	C16	H5	109.4°	109.5°
H4	C16	H6	109.4°	109.5°
H5	C16	H6	109.5°	109.5°
H7	C17	H8	109.5°	109.4°
H7	C17	H9	109.5°	109.5°
H8	C17	H9	109.5°	109.5°
H12	C	H13	109.4°	109.4°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C15	C14	C16	125.7°	124.8°
C17	C15	C14	S	116.2°	117.9°
C17	C15	C16	S	118.5°	125.1°
C17	C15	C14	C18	104.4°	79.9°
C17	C15	C14	N2	122.6°	160.1°
C17	C15	S	C12	104.5°	150.4°
C17	C15	C16	H4	180.0°	64.8°
C17	C15	C16	H5	60.0°	55.2°
C17	C15	C16	H6	60.0°	175.1°
C15	C17	H7	H8	120.0°	120.0°
C15	C17	H7	H9	120.0°	120.1°
C15	C17	H8	H9	120.0°	120.0°
C17	C15	C14	H10	11.3°	40.4°
O3	C18	C14	C15	88.4°	129.8°
O3	C18	C14	O4	179.8°	180.0°
O3	C18	C14	N2	145.9°	9.9°
O3	C18	C14	H10	27.0°	109.8°
O3	C18	O4	H11	0.0°	0.0°
C14	C15	C16	S	117.4°	110.1°
C15	C14	C18	N2	125.7°	120.0°
C15	C14	C18	H10	115.4°	120.4°
C15	C14	N2	H10	110.6°	119.9°
C15	C14	C18	O4	91.8°	50.2°
C14	C15	S	C12	11.5°	32.7°
C15	C14	N2	C12	29.9°	34.5°
C15	C14	N2	C13	117.7°	74.7°
C14	C15	C16	H4	55.9°	60.0°
C14	C15	C16	H5	64.1°	180.0°
C14	C15	C16	H6	175.9°	60.0°
C14	C15	C17	H7	180.0°	60.0°
C14	C15	C17	H8	60.0°	180.0°
C14	C15	C17	H9	60.0°	60.0°
C16	C15	C14	C18	21.3°	44.8°
C16	C15	C14	N2	111.7°	75.1°
C16	C15	S	C12	135.2°	84.8°
C15	C16	H4	H5	120.0°	120.0°
C15	C16	H4	H6	120.0°	120.0°
C15	C16	H5	H6	120.0°	120.0°
C16	C15	C17	H7	51.9°	175.1°
C16	C15	C17	H8	68.1°	55.2°
C16	C15	C17	H9	171.9°	64.8°
C16	C15	C14	H10	137.0°	165.2°
S	C15	C14	C18	139.4°	162.2°
S	C15	C14	N2	6.4°	42.2°
C15	S	C12	N2	25.1°	16.0°
C15	S	C12	C11	112.8°	77.2°
C15	S	C12	H3	104.8°	146.2°
S	C15	C16	H4	61.5°	170.1°
S	C15	C16	H5	178.5°	69.9°
S	C15	C16	H6	58.5°	50.1°
S	C15	C17	H7	65.7°	50.3°
S	C15	C17	H8	174.4°	69.6°
S	C15	C17	H9	54.4°	170.4°
S	C15	C14	H10	105.0°	77.5°
C18	C14	N2	H10	118.6°	120.0°
C18	C14	N2	C12	160.7°	154.6°
C18	C14	N2	C13	13.1°	45.4°
C14	C18	O4	H11	179.7°	180.0°
N2	C14	C18	O4	33.9°	170.2°
C14	N2	C12	S	36.7°	7.9°
C14	N2	C12	C13	158.0°	123.2°
C14	N2	C12	C11	150.9°	121.1°
C14	N2	C13	C11	145.0°	117.1°
C14	N2	C13	O2	34.8°	62.9°
C14	N2	C12	H3	89.2°	121.5°
O4	C18	C14	H10	152.8°	70.1°
C	C1	O	C2	179.0°	179.9°
C	C1	O	N	179.5°	180.0°
C	C1	C2	C10	1.4°	0.0°
C	C1	C2	C3	178.6°	179.7°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.1°
S	C12	N2	C11	114.2°	113.2°
S	C12	N2	H3	125.9°	129.4°
S	C12	N2	C13	121.4°	115.3°
S	C12	C11	H3	140.8°	136.1°
S	C12	C11	C13	103.7°	107.8°
S	C12	C11	N1	141.7°	137.7°
S	C12	C11	H2	10.0°	6.7°
N2	C12	C11	H3	121.7°	118.0°
C12	N2	C13	C11	7.3°	2.1°
C12	N2	C13	O2	172.9°	177.9°
N2	C12	C11	N1	120.8°	116.3°
N2	C12	C11	H2	107.4°	112.6°
C12	N2	C14	H10	80.7°	85.4°
N2	C13	C11	O2	179.8°	180.0°
N2	C13	C11	N1	121.5°	116.5°
N2	C13	C11	H2	106.2°	112.5°
C13	N2	C12	H3	112.7°	115.4°
C13	N2	C14	H10	131.7°	165.4°
C12	C11	N1	C10	17.5°	156.7°
C12	C11	C13	N1	114.6°	114.5°
C12	C11	C13	H2	113.0°	114.5°
C12	C11	C13	O2	173.3°	178.0°
C12	C11	N1	H2	130.8°	131.4°
C12	C11	N1	H1	162.5°	23.2°
O	C1	C2	C10	177.2°	180.0°
O	C1	C2	C3	0.1°	0.2°
C1	O	N	C3	1.0°	0.3°
O	C1	C	H12	0.0°	0.1°
O	C1	C	H13	120.0°	120.0°
O	C1	C	H14	120.0°	119.9°
C1	C2	C10	O1	111.5°	89.7°
C2	C1	O	N	0.6°	0.0°
C1	C2	C10	C3	176.7°	179.7°
C1	C2	C10	N1	76.2°	90.0°
C1	C2	C3	N	0.6°	0.4°
C1	C2	C3	C4	177.5°	179.8°
C2	C1	C	H12	178.5°	180.0°
C2	C1	C	H13	61.5°	60.1°
C2	C1	C	H14	58.5°	60.0°
O1	C10	C2	N1	172.3°	179.7°
O1	C10	C2	C3	71.8°	90.0°
O1	C10	N1	C11	80.8°	0.0°
O1	C10	N1	H1	99.2°	180.0°
O	N	C3	C2	0.9°	0.4°
O	N	C3	C4	177.8°	179.7°
C10	C2	C3	N	177.9°	179.9°
C2	C10	N1	C11	107.1°	179.7°
C10	C2	C3	C4	5.2°	0.0°
C2	C10	N1	H1	72.9°	0.4°
C3	C2	C10	N1	100.6°	90.3°
C2	C3	N	C4	176.9°	179.9°
C2	C3	C4	C5	134.9°	34.7°
C2	C3	C4	C9	43.3°	145.0°
C10	N1	C11	C13	79.9°	106.1°
C10	N1	C11	H1	180.0°	179.9°
C10	N1	C11	H2	148.3°	25.3°
C13	C11	N1	H2	131.8°	131.4°
C13	C11	N1	H1	100.2°	74.0°
C13	C11	C12	H3	115.5°	116.1°
O2	C13	C11	N1	58.7°	63.5°
O2	C13	C11	H2	73.7°	67.5°
N	C3	C4	C5	41.4°	145.5°
N	C3	C4	C9	140.4°	34.8°
N1	C11	C12	H3	0.9°	1.6°
C3	C4	C5	C9	178.2°	179.7°
C3	C4	C5	C6	177.9°	180.0°
C3	C4	C9	C8	177.0°	179.7°
C3	C4	C5	H15	2.0°	0.0°
C3	C4	C9	H19	3.0°	0.0°
C4	C5	C6	H15	180.0°	179.9°
C4	C5	C6	C7	0.4°	0.0°
C5	C4	C9	C8	1.2°	0.6°
C4	C5	C6	H16	179.6°	180.0°
C5	C4	C9	H19	178.8°	179.7°
C6	C5	C4	C9	0.3°	0.3°
C5	C6	C7	H16	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.1°
C5	C6	C7	H17	179.8°	180.0°
C4	C9	C8	H19	180.0°	179.7°
C4	C9	C8	C7	1.4°	0.6°
C9	C4	C5	H15	179.7°	179.7°
C4	C9	C8	H18	178.6°	179.7°
C6	C7	C8	C9	0.7°	0.4°
C6	C7	C8	H17	180.0°	180.0°
C7	C6	C5	H15	179.6°	180.0°
C6	C7	C8	H18	179.3°	180.0°
C9	C8	C7	H18	180.0°	179.6°
C9	C8	C7	H17	179.3°	179.7°
C8	C7	C6	H16	179.8°	179.9°
C7	C8	C9	H19	178.6°	179.7°
H1	N1	C11	H2	31.6°	154.6°
H2	C11	C12	H3	130.8°	129.4°
H4	C16	H5	H6	119.9°	120.1°
H7	C17	H8	H9	120.0°	120.0°
H12	C	H13	H14	120.0°	120.0°
H15	C5	C6	H16	0.4°	0.0°
H16	C6	C7	H17	0.2°	0.0°
H17	C7	C8	H18	0.7°	0.0°
H18	C8	C9	H19	1.4°	0.1°

Release date:	2026-02-04
Definition date:	2025-07-30
Last modified:	2026-01-30
Release status:	REL
Processing site:	PDBE
Derived from:	9S43