A1JSL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O2	doub	1.42Å	1.43Å
S1	O3	doub	1.42Å	1.43Å
S1	C4	sing	1.76Å	1.76Å
C4	C5	doub	1.36Å	1.37Å	Aromatic
C5	C6	sing	1.41Å	1.42Å	Aromatic
C6	C7	doub	1.42Å	1.41Å	Aromatic
C7	C8	sing	1.40Å	1.41Å	Aromatic
C8	C9	doub	1.36Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.36Å	1.36Å	Aromatic
C9	C12	sing	1.51Å	1.51Å
C7	C13	sing	1.41Å	1.42Å	Aromatic
C13	C14	doub	1.36Å	1.37Å	Aromatic
S1	N15	sing	1.66Å	1.61Å
N15	C16	sing	1.46Å	1.47Å
C16	C17	sing	1.53Å	1.52Å
C17	C18	sing	1.51Å	1.52Å
C18	O19	doub	1.21Å	1.25Å
C18	O20	sing	1.34Å	1.25Å
C14	C4	sing	1.39Å	1.39Å	Aromatic
C11	C6	sing	1.41Å	1.41Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C12	H12C	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
N15	H15	sing	0.97Å	1.00Å
O20	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O3	119.6°	123.1°
O2	S1	C4	108.0°	106.4°
O2	S1	N15	107.2°	106.4°
O3	S1	C4	107.9°	106.4°
O3	S1	N15	106.5°	106.4°
S1	C4	C5	119.5°	119.5°
C4	S1	N15	107.1°	107.2°
S1	C4	C14	119.1°	119.5°
C4	C5	C6	120.0°	119.6°
C5	C4	C14	121.4°	121.0°
C4	C5	H5	120.0°	120.2°
C5	C6	C7	119.0°	119.4°
C5	C6	C11	122.6°	121.3°
C6	C5	H5	120.0°	120.1°
C6	C7	C8	118.8°	119.4°
C6	C7	C13	118.7°	119.3°
C7	C6	C11	118.4°	119.3°
C7	C8	C9	121.8°	119.7°
C8	C7	C13	122.5°	121.3°
C7	C8	H8	119.1°	120.2°
C8	C9	C10	118.4°	120.9°
C8	C9	C12	120.9°	119.6°
C9	C8	H8	119.1°	120.1°
C9	C10	C11	121.8°	121.0°
C10	C9	C12	120.7°	119.5°
C9	C10	H10	119.1°	119.5°
C10	C11	C6	120.8°	119.6°
C11	C10	H10	119.1°	119.5°
C10	C11	H11	119.6°	120.2°
C9	C12	H12A	109.5°	109.5°
C9	C12	H12B	109.5°	109.5°
C9	C12	H12C	109.4°	109.4°
C7	C13	C14	121.0°	119.7°
C7	C13	H13	119.5°	120.1°
C13	C14	C4	119.9°	121.0°
C14	C13	H13	119.5°	120.2°
C13	C14	H14	120.1°	119.5°
S1	N15	C16	120.2°	120.0°
S1	N15	H15	106.7°	120.0°
N15	C16	C17	109.3°	109.5°
N15	C16	H16A	109.5°	109.5°
N15	C16	H16B	109.5°	109.5°
C16	N15	H15	106.8°	120.0°
C16	C17	C18	112.2°	109.5°
C17	C16	H16A	109.5°	109.4°
C17	C16	H16B	109.5°	109.5°
C16	C17	H17A	108.8°	109.4°
C16	C17	H17B	108.8°	109.4°
C17	C18	O19	119.0°	120.0°
C17	C18	O20	116.6°	120.0°
C18	C17	H17A	108.8°	109.5°
C18	C17	H17B	108.8°	109.5°
O19	C18	O20	124.4°	120.0°
C18	O20	H1	109.5°	117.0°
C4	C14	H14	120.1°	119.5°
C6	C11	H11	119.6°	120.2°
H12A	C12	H12B	109.5°	109.5°
H12A	C12	H12C	109.5°	109.5°
H12B	C12	H12C	109.4°	109.4°
H16A	C16	H16B	109.5°	109.5°
H17A	C17	H17B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O3	C4	123.8°	122.9°
O2	S1	O3	N15	121.5°	123.0°
O2	S1	C4	N15	115.2°	113.6°
O2	S1	C4	C5	4.6°	23.8°
O2	S1	N15	C16	29.6°	48.6°
O2	S1	C4	C14	174.1°	156.4°
O2	S1	N15	H15	151.2°	131.5°
O3	S1	C4	N15	114.3°	113.5°
O3	S1	C4	C5	135.2°	156.7°
O3	S1	N15	C16	158.7°	178.5°
O3	S1	C4	C14	43.6°	23.5°
O3	S1	N15	H15	79.8°	1.5°
S1	C4	C5	C14	178.7°	179.7°
S1	C4	C5	C6	178.5°	179.8°
S1	C4	C14	C13	178.5°	180.0°
C4	S1	N15	C16	86.1°	65.0°
S1	C4	C14	H14	1.5°	0.0°
S1	C4	C5	H5	1.5°	0.0°
C4	S1	N15	H15	35.4°	115.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	C7	0.0°	0.5°
C5	C4	C14	C13	0.2°	0.2°
C5	C4	S1	N15	110.5°	89.8°
C4	C5	C6	C11	177.7°	179.8°
C5	C4	C14	H14	179.8°	179.7°
C5	C6	C7	C11	177.8°	179.7°
C5	C6	C7	C8	177.6°	179.8°
C5	C6	C11	C10	177.6°	179.7°
C5	C6	C7	C13	0.3°	0.2°
C6	C5	C4	C14	0.2°	0.5°
C5	C6	C11	H11	2.4°	0.3°
C6	C7	C8	C13	177.8°	180.0°
C6	C7	C8	C9	0.0°	0.0°
C7	C6	C11	C10	0.1°	0.0°
C6	C7	C13	C14	0.3°	0.0°
C6	C7	C8	H8	180.0°	180.0°
C7	C6	C11	H11	179.9°	180.0°
C6	C7	C13	H13	179.8°	180.0°
C7	C6	C5	H5	180.0°	179.8°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	C12	177.3°	180.0°
C8	C7	C13	C14	177.5°	180.0°
C8	C7	C6	C11	0.2°	0.0°
C8	C7	C13	H13	2.5°	0.0°
C8	C9	C10	C12	177.6°	180.0°
C8	C9	C10	C11	0.3°	0.0°
C9	C8	C7	C13	177.8°	180.0°
C8	C9	C10	H10	179.7°	180.0°
C8	C9	C12	H12A	91.3°	90.0°
C8	C9	C12	H12B	148.7°	150.0°
C8	C9	C12	H12C	28.8°	30.1°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C6	0.1°	0.0°
C10	C9	C8	H8	179.8°	180.0°
C10	C9	C12	H12A	91.2°	90.0°
C10	C9	C12	H12B	28.8°	30.0°
C10	C9	C12	H12C	148.7°	150.0°
C9	C10	C11	H11	179.9°	180.0°
C11	C10	C9	C12	177.3°	180.0°
C10	C11	C6	H11	180.0°	180.0°
C12	C9	C8	H8	2.6°	0.1°
C12	C9	C10	H10	2.7°	0.0°
C9	C12	H12A	H12B	120.0°	120.0°
C9	C12	H12A	H12C	120.0°	120.0°
C9	C12	H12B	H12C	120.0°	119.9°
C7	C13	C14	H13	180.0°	180.0°
C7	C13	C14	C4	0.0°	0.0°
C13	C7	C6	C11	178.0°	180.0°
C13	C7	C8	H8	2.2°	0.1°
C7	C13	C14	H14	180.0°	180.0°
C13	C14	C4	H14	180.0°	180.0°
S1	N15	C16	H15	121.5°	180.0°
S1	N15	C16	C17	163.1°	165.0°
N15	S1	C4	C14	70.7°	90.0°
S1	N15	C16	H16A	43.2°	45.0°
S1	N15	C16	H16B	76.9°	75.0°
N15	C16	C17	H16A	120.0°	120.0°
N15	C16	C17	H16B	120.0°	120.1°
N15	C16	C17	C18	70.0°	180.0°
N15	C16	H16A	H16B	120.1°	120.0°
N15	C16	C17	H17A	50.4°	60.0°
N15	C16	C17	H17B	169.6°	60.0°
C16	C17	C18	H17A	120.4°	120.0°
C16	C17	C18	H17B	120.4°	120.0°
C16	C17	C18	O19	12.9°	0.0°
C16	C17	C18	O20	168.3°	180.0°
C17	C16	H16A	H16B	120.1°	119.9°
C16	C17	H17A	H17B	118.7°	119.9°
C17	C16	N15	H15	75.4°	15.0°
C17	C18	O19	O20	178.7°	179.9°
C18	C17	C16	H16A	170.1°	60.0°
C18	C17	C16	H16B	50.0°	60.0°
C18	C17	H17A	H17B	118.8°	120.0°
C17	C18	O20	H1	178.7°	180.0°
O19	C18	C17	H17A	133.3°	120.0°
O19	C18	C17	H17B	107.5°	119.9°
O19	C18	O20	H1	0.0°	0.1°
O20	C18	C17	H17A	47.9°	60.1°
O20	C18	C17	H17B	71.3°	60.0°
C4	C14	C13	H13	180.0°	180.0°
C14	C4	C5	H5	179.8°	179.7°
C6	C11	C10	H10	179.9°	180.0°
C11	C6	C5	H5	2.3°	0.0°
H10	C10	C11	H11	0.1°	0.1°
H12A	C12	H12B	H12C	120.0°	120.0°
H16A	C16	C17	H17A	69.5°	60.0°
H16A	C16	C17	H17B	49.6°	180.0°
H16A	C16	N15	H15	164.6°	135.0°
H16B	C16	C17	H17A	170.4°	180.0°
H16B	C16	C17	H17B	70.4°	60.1°
H16B	C16	N15	H15	44.6°	105.0°
H13	C13	C14	H14	0.0°	0.0°

Release date:	2026-05-20
Definition date:	2025-10-16
Last modified:	2026-05-15
Release status:	REL
Processing site:	PDBE
Derived from:	9SZX