A1JNU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
O3	S1	doub	1.42Å	1.55Å
C2	N1	sing	1.47Å	1.48Å
C2	C3	sing	1.53Å	1.55Å
N1	S1	sing	1.66Å	1.60Å
O2	S1	doub	1.42Å	1.41Å
S1	O1	sing	1.52Å	1.41Å
C4	O4	doub	1.21Å	1.19Å
C4	C3	sing	1.51Å	1.54Å
C3	N2	sing	1.47Å	1.45Å
N2	C5	sing	1.35Å	1.34Å
O5	C5	doub	1.21Å	1.25Å
C5	C6	sing	1.51Å	1.52Å
C6	C7	sing	1.51Å	1.50Å
C7	C12	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.37Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å
C12	H15	sing	1.08Å	1.08Å
O1	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	109.3°	109.4°
C1	C2	C3	108.9°	109.5°
C1	C2	H9	108.3°	109.5°
C2	C1	H10	109.5°	109.5°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
O3	S1	N1	105.6°	106.4°
O3	S1	O2	110.6°	123.1°
O3	S1	O1	108.3°	106.4°
N1	C2	C3	113.6°	109.4°
C2	N1	S1	120.4°	120.0°
N1	C2	H9	108.8°	109.5°
C2	N1	H13	106.7°	120.0°
C2	C3	C4	110.5°	109.5°
C2	C3	N2	112.4°	109.5°
C2	C3	H8	108.4°	109.5°
C3	C2	H9	107.8°	109.5°
N1	S1	O2	106.0°	106.4°
N1	S1	O1	105.3°	107.2°
S1	N1	H13	106.6°	120.0°
O2	S1	O1	120.0°	106.4°
S1	O1	H16	109.5°	114.0°
O4	C4	C3	119.8°	120.0°
O4	C4	H1	120.1°	120.0°
C4	C3	N2	107.2°	109.5°
C3	C4	H1	120.1°	120.0°
C4	C3	H8	108.6°	109.5°
C3	N2	C5	120.9°	120.1°
N2	C3	H8	109.7°	109.4°
C3	N2	H14	119.6°	119.9°
N2	C5	O5	122.2°	120.0°
N2	C5	C6	115.8°	120.0°
C5	N2	H14	119.5°	120.0°
O5	C5	C6	122.0°	120.0°
C5	C6	C7	111.9°	109.4°
C5	C6	H2	108.9°	109.5°
C5	C6	H3	108.9°	109.4°
C6	C7	C12	120.8°	120.0°
C6	C7	C8	120.8°	120.0°
C7	C6	H2	108.8°	109.5°
C7	C6	H3	108.8°	109.5°
C12	C7	C8	118.4°	120.0°
C7	C12	C11	120.7°	120.0°
C7	C12	H15	119.6°	120.0°
C7	C8	C9	120.7°	120.0°
C7	C8	H4	119.7°	120.0°
C12	C11	C10	120.1°	120.0°
C12	C11	H7	119.9°	120.0°
C11	C12	H15	119.7°	120.0°
C8	C9	C10	120.2°	120.0°
C9	C8	H4	119.6°	120.0°
C8	C9	H5	119.9°	120.0°
C11	C10	C9	119.8°	120.0°
C11	C10	H6	120.1°	120.0°
C10	C11	H7	119.9°	120.0°
C10	C9	H5	119.9°	120.0°
C9	C10	H6	120.1°	120.0°
H2	C6	H3	109.5°	109.5°
H10	C1	H11	109.5°	109.5°
H10	C1	H12	109.5°	109.4°
H11	C1	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C3	121.9°	120.0°
C1	C2	N1	H9	118.0°	120.0°
C1	C2	C3	H9	117.3°	120.0°
C1	C2	N1	S1	105.0°	95.0°
C1	C2	C3	C4	58.9°	180.0°
C1	C2	C3	N2	178.6°	60.0°
C1	C2	C3	H8	59.9°	59.9°
C2	C1	H10	H11	120.0°	120.1°
C2	C1	H10	H12	120.0°	120.0°
C2	C1	H11	H12	120.0°	120.0°
C1	C2	N1	H13	133.5°	85.0°
O3	S1	N1	C2	57.2°	178.5°
O3	S1	N1	O2	117.3°	132.9°
O3	S1	N1	O1	114.5°	113.5°
O3	S1	O2	O1	127.2°	123.0°
O3	S1	N1	H13	178.7°	1.5°
O3	S1	O1	H16	0.0°	66.5°
N1	C2	C3	H9	120.6°	120.0°
C2	N1	S1	H13	121.5°	180.0°
C2	N1	S1	O2	174.5°	48.6°
C2	N1	S1	O1	57.3°	65.0°
N1	C2	C3	C4	63.2°	60.0°
N1	C2	C3	N2	56.5°	180.0°
N1	C2	C3	H8	178.0°	60.0°
N1	C2	C1	H10	180.0°	60.0°
N1	C2	C1	H11	60.0°	180.0°
N1	C2	C1	H12	60.0°	60.0°
C3	C2	N1	S1	133.1°	145.0°
C2	C3	C4	O4	75.4°	119.9°
C2	C3	C4	N2	122.8°	120.0°
C2	C3	C4	H8	118.8°	120.0°
C2	C3	N2	H8	120.7°	120.0°
C2	C3	N2	C5	65.2°	155.0°
C2	C3	C4	H1	104.6°	60.2°
C3	C2	C1	H10	55.4°	60.0°
C3	C2	C1	H11	175.4°	60.1°
C3	C2	C1	H12	64.6°	180.0°
C3	C2	N1	H13	11.6°	35.0°
C2	C3	N2	H14	114.8°	25.0°
N1	S1	O2	O1	118.9°	114.1°
S1	N1	C2	H9	13.0°	25.0°
N1	S1	O1	H16	112.6°	180.0°
O2	S1	N1	H13	63.9°	131.4°
O2	S1	O1	H16	128.2°	66.4°
O1	S1	N1	H13	64.2°	115.0°
O4	C4	C3	H1	180.0°	179.8°
O4	C4	C3	N2	47.4°	0.1°
O4	C4	C3	H8	165.9°	120.0°
C4	C3	N2	H8	117.7°	120.0°
C4	C3	N2	C5	173.2°	85.0°
C4	C3	C2	H9	176.2°	60.0°
C4	C3	N2	H14	6.8°	95.1°
C3	N2	C5	H14	180.0°	180.0°
C3	N2	C5	O5	5.6°	0.1°
C3	N2	C5	C6	175.7°	180.0°
N2	C3	C4	H1	132.6°	179.7°
N2	C3	C2	H9	64.1°	60.0°
N2	C5	O5	C6	178.6°	179.9°
N2	C5	C6	C7	99.1°	180.0°
N2	C5	C6	H2	21.3°	60.0°
N2	C5	C6	H3	140.5°	60.1°
C5	N2	C3	H8	55.5°	35.0°
O5	C5	C6	C7	79.6°	0.0°
O5	C5	C6	H2	160.1°	119.9°
O5	C5	C6	H3	40.8°	120.0°
O5	C5	N2	H14	174.4°	180.0°
C5	C6	C7	H2	120.4°	120.0°
C5	C6	C7	H3	120.4°	120.0°
C5	C6	C7	C12	81.6°	90.0°
C5	C6	C7	C8	98.8°	89.8°
C5	C6	H2	H3	118.9°	120.0°
C6	C5	N2	H14	4.3°	0.0°
C6	C7	C12	C8	179.6°	179.8°
C6	C7	C12	C11	179.8°	179.7°
C6	C7	C8	C9	179.6°	180.0°
C7	C6	H2	H3	118.8°	120.1°
C6	C7	C8	H4	0.4°	0.0°
C6	C7	C12	H15	0.2°	0.1°
C7	C12	C11	H15	180.0°	179.8°
C12	C7	C8	C9	0.8°	0.2°
C7	C12	C11	C10	0.1°	0.5°
C12	C7	C6	H2	38.8°	29.9°
C12	C7	C6	H3	158.0°	150.0°
C12	C7	C8	H4	179.2°	179.7°
C7	C12	C11	H7	179.8°	179.7°
C8	C7	C12	C11	0.6°	0.5°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	0.5°	0.0°
C8	C7	C6	H2	140.8°	150.3°
C8	C7	C6	H3	21.6°	30.2°
C7	C8	C9	H5	179.4°	180.0°
C8	C7	C12	H15	179.4°	179.7°
C12	C11	C10	H7	180.0°	179.8°
C12	C11	C10	C9	0.2°	0.2°
C12	C11	C10	H6	179.8°	179.8°
C8	C9	C10	C11	0.0°	0.0°
C8	C9	C10	H5	180.0°	179.9°
C8	C9	C10	H6	180.0°	180.0°
C11	C10	C9	H6	180.0°	180.0°
C11	C10	C9	H5	180.0°	180.0°
C10	C11	C12	H15	179.9°	179.7°
C10	C9	C8	H4	179.5°	180.0°
C9	C10	C11	H7	179.8°	180.0°
H1	C4	C3	H8	14.2°	59.8°
H4	C8	C9	H5	0.5°	0.1°
H5	C9	C10	H6	0.1°	0.0°
H6	C10	C11	H7	0.1°	0.0°
H7	C11	C12	H15	0.2°	0.0°
H8	C3	C2	H9	57.4°	180.0°
H8	C3	N2	H14	124.5°	145.0°
H9	C2	C1	H10	61.6°	179.9°
H9	C2	C1	H11	58.4°	60.0°
H9	C2	C1	H12	178.3°	59.9°
H9	C2	N1	H13	108.5°	155.1°
H10	C1	H11	H12	120.0°	119.9°

Release date:	2026-02-18
Definition date:	2025-08-26
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBE
Derived from:	9SGA