A1JNW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
O3	S1	doub	1.42Å	1.58Å
C2	N1	sing	1.46Å	1.48Å
C2	C3	sing	1.53Å	1.55Å
N1	S1	sing	1.66Å	1.61Å
O2	S1	doub	1.42Å	1.42Å
C4	O4	doub	1.21Å	1.20Å
C4	C3	sing	1.51Å	1.53Å
S1	O1	sing	1.52Å	1.43Å
C3	N2	sing	1.46Å	1.46Å
N2	C5	sing	1.35Å	1.33Å
O5	C5	doub	1.21Å	1.24Å
C5	C6	sing	1.51Å	1.52Å
C6	C7	sing	1.51Å	1.51Å
C7	C12	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C11	O6	sing	1.36Å	1.37Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
N1	H10	sing	0.97Å	1.00Å
N2	H11	sing	0.97Å	1.00Å
C8	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C10	H14	sing	1.08Å	1.08Å
O6	H15	sing	0.97Å	0.95Å
O1	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	109.7°	109.5°
C1	C2	C3	112.4°	109.5°
C1	C2	H1	107.1°	109.4°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.4°	109.4°
O3	S1	N1	106.1°	106.4°
O3	S1	O2	110.5°	123.2°
O3	S1	O1	107.0°	106.4°
N1	C2	C3	112.8°	109.5°
C2	N1	S1	119.3°	120.0°
N1	C2	H1	107.7°	109.5°
C2	N1	H10	107.0°	120.0°
C2	C3	C4	110.0°	109.4°
C2	C3	N2	112.2°	109.5°
C3	C2	H1	106.8°	109.5°
C2	C3	H2	108.2°	109.5°
N1	S1	O2	105.6°	106.4°
N1	S1	O1	106.8°	107.2°
S1	N1	H10	107.0°	120.0°
O2	S1	O1	120.0°	106.4°
O4	C4	C3	118.3°	120.0°
O4	C4	H3	120.8°	120.0°
C4	C3	N2	108.6°	109.5°
C4	C3	H2	108.4°	109.5°
C3	C4	H3	120.9°	120.0°
S1	O1	H16	109.5°	114.0°
C3	N2	C5	121.9°	120.0°
N2	C3	H2	109.4°	109.5°
C3	N2	H11	119.0°	120.0°
N2	C5	O5	122.1°	120.0°
N2	C5	C6	116.1°	120.0°
C5	N2	H11	119.1°	120.0°
O5	C5	C6	121.8°	120.0°
C5	C6	C7	110.7°	109.5°
C5	C6	H4	109.2°	109.4°
C5	C6	H5	109.1°	109.4°
C6	C7	C12	119.8°	120.0°
C6	C7	C8	121.3°	119.9°
C7	C6	H4	109.1°	109.5°
C7	C6	H5	109.2°	109.5°
C12	C7	C8	118.9°	120.1°
C7	C12	C11	120.6°	120.0°
C7	C12	H6	119.7°	120.0°
C7	C8	C9	120.6°	120.1°
C7	C8	H12	119.7°	119.9°
C12	C11	O6	119.3°	120.1°
C12	C11	C10	119.9°	119.9°
C11	C12	H6	119.7°	120.1°
C8	C9	C10	120.4°	120.1°
C9	C8	H12	119.7°	120.0°
C8	C9	H13	119.8°	120.0°
O6	C11	C10	120.8°	120.0°
C11	O6	H15	109.5°	114.1°
C11	C10	C9	119.6°	119.9°
C11	C10	H14	120.2°	120.0°
C10	C9	H13	119.8°	119.9°
C9	C10	H14	120.2°	120.1°
H4	C6	H5	109.5°	109.5°
H7	C1	H8	109.4°	109.5°
H7	C1	H9	109.5°	109.5°
H8	C1	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C3	126.1°	120.0°
C1	C2	N1	H1	116.3°	120.0°
C1	C2	C3	H1	117.2°	119.9°
C1	C2	N1	S1	120.5°	95.0°
C1	C2	C3	C4	63.6°	180.0°
C1	C2	C3	N2	175.4°	60.0°
C1	C2	C3	H2	54.6°	60.0°
C2	C1	H7	H8	120.0°	120.0°
C2	C1	H7	H9	120.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C1	C2	N1	H10	118.1°	85.0°
O3	S1	N1	C2	59.5°	48.5°
O3	S1	N1	O2	117.4°	132.9°
O3	S1	N1	O1	113.9°	113.5°
O3	S1	O2	O1	125.2°	122.9°
O3	S1	N1	H10	179.1°	131.4°
O3	S1	O1	H16	0.0°	66.5°
N1	C2	C3	H1	118.2°	120.0°
C2	N1	S1	H10	121.4°	179.9°
C2	N1	S1	O2	176.9°	178.6°
N1	C2	C3	C4	61.0°	60.0°
C2	N1	S1	O1	54.4°	65.0°
N1	C2	C3	N2	60.0°	180.0°
N1	C2	C3	H2	179.3°	60.0°
N1	C2	C1	H7	180.0°	180.0°
N1	C2	C1	H8	60.0°	60.0°
N1	C2	C1	H9	60.0°	60.0°
C3	C2	N1	S1	113.4°	145.0°
C2	C3	C4	O4	78.2°	120.1°
C2	C3	C4	N2	123.2°	120.0°
C2	C3	C4	H2	118.1°	120.0°
C2	C3	N2	H2	120.1°	120.0°
C2	C3	N2	C5	80.8°	155.0°
C2	C3	C4	H3	101.8°	60.0°
C3	C2	C1	H7	53.7°	60.0°
C3	C2	C1	H8	173.7°	180.0°
C3	C2	C1	H9	66.3°	60.0°
C3	C2	N1	H10	8.0°	35.0°
C2	C3	N2	H11	99.2°	25.1°
N1	S1	O2	O1	120.5°	114.1°
S1	N1	C2	H1	4.3°	25.0°
N1	S1	O1	H16	113.3°	180.0°
O2	S1	N1	H10	61.7°	1.5°
O2	S1	O1	H16	126.9°	66.4°
O4	C4	C3	H3	180.0°	179.9°
O4	C4	C3	N2	45.0°	0.1°
O4	C4	C3	H2	163.7°	120.0°
C4	C3	N2	H2	118.2°	120.0°
C4	C3	N2	C5	157.4°	85.0°
C4	C3	C2	H1	179.2°	60.0°
C4	C3	N2	H11	22.6°	94.9°
O1	S1	N1	H10	67.0°	115.1°
C3	N2	C5	H11	180.0°	179.9°
C3	N2	C5	O5	0.0°	0.0°
C3	N2	C5	C6	178.7°	180.0°
N2	C3	C2	H1	58.2°	60.0°
N2	C3	C4	H3	135.0°	180.0°
N2	C5	O5	C6	178.7°	180.0°
N2	C5	C6	C7	112.4°	180.0°
C5	N2	C3	H2	39.3°	35.0°
N2	C5	C6	H4	7.8°	60.0°
N2	C5	C6	H5	127.4°	60.0°
O5	C5	C6	C7	66.4°	0.0°
O5	C5	C6	H4	173.4°	120.0°
O5	C5	C6	H5	53.8°	120.0°
O5	C5	N2	H11	179.9°	179.9°
C5	C6	C7	H4	120.2°	120.0°
C5	C6	C7	H5	120.2°	120.0°
C5	C6	C7	C12	78.7°	90.0°
C5	C6	C7	C8	100.8°	90.2°
C5	C6	H4	H5	119.4°	119.9°
C6	C5	N2	H11	1.3°	0.0°
C6	C7	C12	C8	179.4°	179.8°
C6	C7	C12	C11	179.8°	180.0°
C6	C7	C8	C9	179.6°	180.0°
C7	C6	H4	H5	119.4°	120.1°
C6	C7	C12	H6	0.2°	0.1°
C6	C7	C8	H12	0.4°	0.1°
C7	C12	C11	H6	180.0°	179.9°
C12	C7	C8	C9	1.0°	0.2°
C7	C12	C11	O6	179.8°	180.0°
C7	C12	C11	C10	0.2°	0.1°
C12	C7	C6	H4	161.1°	30.0°
C12	C7	C6	H5	41.5°	150.0°
C12	C7	C8	H12	179.0°	179.7°
C8	C7	C12	C11	0.8°	0.3°
C7	C8	C9	H12	180.0°	179.9°
C7	C8	C9	C10	0.6°	0.0°
C8	C7	C6	H4	19.4°	149.8°
C8	C7	C6	H5	139.1°	29.8°
C8	C7	C12	H6	179.2°	179.8°
C7	C8	C9	H13	179.5°	179.9°
C12	C11	O6	C10	179.9°	179.9°
C12	C11	C10	C9	0.2°	0.2°
C12	C11	C10	H14	179.8°	179.9°
C12	C11	O6	H15	180.0°	89.9°
C8	C9	C10	C11	0.0°	0.2°
C8	C9	C10	H13	180.0°	179.9°
C8	C9	C10	H14	180.0°	180.0°
O6	C11	C10	C9	179.7°	179.7°
O6	C11	C12	H6	0.1°	0.1°
O6	C11	C10	H14	0.3°	0.0°
C11	C10	C9	H14	180.0°	179.8°
C10	C11	C12	H6	179.8°	180.0°
C11	C10	C9	H13	179.9°	179.7°
C10	C11	O6	H15	0.0°	90.0°
C10	C9	C8	H12	179.4°	179.9°
H1	C2	C3	H2	62.6°	180.0°
H1	C2	C1	H7	63.3°	60.0°
H1	C2	C1	H8	56.7°	60.0°
H1	C2	C1	H9	176.6°	180.0°
H1	C2	N1	H10	125.7°	155.1°
H2	C3	C4	H3	16.3°	59.9°
H2	C3	N2	H11	140.7°	145.1°
H7	C1	H8	H9	120.0°	120.1°
H12	C8	C9	H13	0.5°	0.0°
H13	C9	C10	H14	0.1°	0.1°

Release date:	2026-02-18
Definition date:	2025-08-26
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBE
Derived from:	9SG9