A1JPY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	S2	sing	1.81Å	1.81Å
C13	C12	sing	1.53Å	1.52Å
C12	C11	sing	1.51Å	1.51Å
O4	C11	doub	1.21Å	1.24Å
C11	N1	sing	1.35Å	1.35Å
N1	C4	sing	1.47Å	1.48Å
N1	C2	sing	1.46Å	1.47Å
O1	C1	doub	1.21Å	1.24Å
C4	C5	sing	1.51Å	1.50Å
C4	S1	sing	1.84Å	1.84Å
C1	C2	sing	1.51Å	1.52Å
C1	O2	sing	1.34Å	1.27Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.55Å	1.52Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C10	O3	sing	1.36Å	1.36Å
C10	C9	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
S1	C3	sing	1.84Å	1.79Å
C4	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
O2	H7	sing	0.97Å	0.95Å
C2	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
O3	H12	sing	0.97Å	0.95Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
S2	H15	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C13	C12	109.7°	109.5°
S2	C13	H5	109.4°	109.5°
S2	C13	H6	109.4°	109.4°
C13	S2	H15	102.0°	103.0°
C13	C12	C11	110.8°	109.4°
C12	C13	H5	109.4°	109.5°
C12	C13	H6	109.4°	109.5°
C13	C12	H13	109.1°	109.4°
C13	C12	H14	109.1°	109.5°
C12	C11	O4	119.8°	120.0°
C12	C11	N1	118.7°	120.0°
C11	C12	H13	109.2°	109.5°
C11	C12	H14	109.2°	109.5°
O4	C11	N1	121.4°	120.0°
C11	N1	C4	123.8°	122.5°
C11	N1	C2	120.9°	122.5°
C4	N1	C2	115.0°	115.0°
N1	C4	C5	117.1°	110.3°
N1	C4	S1	104.1°	105.0°
N1	C4	H1	110.4°	110.4°
N1	C2	C1	116.0°	109.5°
N1	C2	C3	105.2°	109.5°
N1	C2	H8	110.0°	109.5°
O1	C1	C2	115.6°	120.0°
O1	C1	O2	126.2°	120.0°
C5	C4	S1	108.2°	110.3°
C4	C5	C6	122.7°	120.1°
C4	C5	C10	118.8°	120.0°
C5	C4	H1	110.0°	110.3°
C4	S1	C3	88.6°	94.9°
S1	C4	H1	106.3°	110.4°
C2	C1	O2	118.0°	120.0°
C1	C2	C3	107.0°	109.4°
C1	C2	H8	109.2°	109.5°
C1	O2	H7	109.5°	116.9°
C5	C6	C7	120.2°	120.1°
C6	C5	C10	118.5°	119.9°
C5	C6	H2	119.9°	120.0°
C6	C7	C8	120.4°	120.1°
C7	C6	H2	119.9°	120.0°
C6	C7	H3	119.8°	119.9°
C5	C10	O3	121.9°	120.0°
C5	C10	C9	121.2°	119.9°
C2	C3	S1	103.5°	99.8°
C3	C2	H8	109.2°	109.5°
C2	C3	H9	110.9°	111.4°
C2	C3	H10	110.9°	111.3°
C7	C8	C9	120.4°	120.1°
C8	C7	H3	119.8°	120.0°
C7	C8	H4	119.8°	119.9°
O3	C10	C9	116.9°	120.1°
C10	O3	H12	109.5°	114.0°
C10	C9	C8	119.4°	119.9°
C10	C9	H11	120.3°	120.1°
C9	C8	H4	119.8°	120.0°
C8	C9	H11	120.3°	120.0°
S1	C3	H9	111.0°	111.3°
S1	C3	H10	110.9°	111.4°
H5	C13	H6	109.4°	109.5°
H9	C3	H10	109.5°	111.2°
H13	C12	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C13	C12	H5	120.0°	120.0°
S2	C13	C12	H6	120.1°	119.9°
S2	C13	C12	C11	93.3°	180.0°
S2	C13	H5	H6	119.9°	119.9°
S2	C13	C12	H13	146.4°	60.0°
S2	C13	C12	H14	26.9°	60.0°
C13	C12	C11	H13	120.2°	119.9°
C13	C12	C11	H14	120.2°	120.0°
C13	C12	C11	O4	42.4°	0.1°
C13	C12	C11	N1	140.0°	180.0°
C12	C13	H5	H6	119.9°	120.1°
C13	C12	H13	H14	119.3°	120.0°
C12	C13	S2	H15	180.0°	180.0°
C12	C11	O4	N1	177.5°	179.9°
C12	C11	N1	C4	6.0°	180.0°
C12	C11	N1	C2	179.8°	0.3°
C11	C12	C13	H5	26.7°	60.0°
C11	C12	C13	H6	146.6°	60.1°
C11	C12	H13	H14	119.4°	120.0°
O4	C11	N1	C4	171.5°	0.0°
O4	C11	N1	C2	2.3°	179.7°
O4	C11	C12	H13	77.8°	120.0°
O4	C11	C12	H14	162.6°	120.0°
C11	N1	C4	C2	174.1°	179.7°
C11	N1	C4	C5	80.0°	64.9°
C11	N1	C4	S1	160.7°	176.3°
C11	N1	C2	C1	48.5°	90.4°
C11	N1	C2	C3	166.6°	149.6°
C11	N1	C4	H1	47.0°	57.3°
C11	N1	C2	H8	76.0°	29.5°
N1	C11	C12	H13	99.8°	60.1°
N1	C11	C12	H14	19.8°	60.0°
N1	C4	C5	S1	117.1°	115.5°
N1	C4	C5	H1	127.2°	122.2°
N1	C4	S1	H1	116.7°	118.9°
C4	N1	C2	C1	137.1°	89.3°
N1	C4	C5	C6	17.4°	13.7°
N1	C4	C5	C10	166.2°	166.1°
C4	N1	C2	C3	19.1°	30.7°
N1	C4	S1	C3	33.8°	18.5°
C4	N1	C2	H8	98.3°	150.7°
N1	C2	C1	O1	36.7°	26.6°
C2	N1	C4	C5	105.9°	114.8°
C2	N1	C4	S1	13.5°	4.0°
N1	C2	C1	C3	117.0°	120.1°
N1	C2	C1	H8	124.9°	120.0°
N1	C2	C1	O2	147.6°	153.3°
N1	C2	C3	H8	117.9°	120.0°
N1	C2	C3	S1	43.6°	40.3°
C2	N1	C4	H1	127.2°	123.0°
N1	C2	C3	H9	75.5°	158.0°
N1	C2	C3	H10	162.6°	77.3°
O1	C1	C2	O2	175.6°	180.0°
O1	C1	C2	C3	80.2°	93.4°
O1	C1	O2	H7	0.0°	0.0°
O1	C1	C2	H8	161.7°	146.6°
C5	C4	S1	H1	118.1°	122.2°
C4	C5	C6	C10	176.4°	179.8°
C4	C5	C6	C7	177.8°	180.0°
C4	C5	C10	O3	1.7°	0.1°
C4	C5	C10	C9	178.0°	179.7°
C5	C4	S1	C3	91.4°	137.3°
C4	C5	C6	H2	2.2°	0.1°
S1	C4	C5	C6	99.7°	129.2°
S1	C4	C5	C10	76.6°	50.6°
C4	S1	C3	C2	45.2°	33.1°
C4	S1	C3	H9	73.9°	150.8°
C4	S1	C3	H10	164.2°	84.5°
C1	C2	C3	H8	118.1°	120.0°
C1	C2	C3	S1	167.6°	79.7°
C2	C1	O2	H7	175.1°	180.0°
C1	C2	C3	H9	48.5°	38.0°
C1	C2	C3	H10	73.4°	162.7°
O2	C1	C2	C3	95.4°	86.6°
O2	C1	C2	H8	22.7°	33.4°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	C8	1.2°	0.1°
C6	C5	C10	O3	178.2°	179.7°
C6	C5	C10	C9	1.5°	0.5°
C6	C5	C4	H1	144.6°	108.5°
C5	C6	C7	H3	178.8°	180.0°
C7	C6	C5	C10	1.4°	0.2°
C6	C7	C8	H3	180.0°	180.0°
C6	C7	C8	C9	1.0°	0.0°
C6	C7	C8	H4	179.0°	180.0°
C5	C10	O3	C9	179.7°	179.8°
C5	C10	C9	C8	1.3°	0.5°
C10	C5	C4	H1	39.0°	71.6°
C10	C5	C6	H2	178.6°	179.7°
C5	C10	C9	H11	178.7°	179.7°
C5	C10	O3	H12	180.0°	90.1°
C2	C3	S1	H9	119.0°	117.7°
C2	C3	S1	H10	119.0°	117.6°
C2	C3	H9	H10	122.7°	124.8°
C7	C8	C9	C10	1.1°	0.3°
C7	C8	C9	H4	180.0°	180.0°
C8	C7	C6	H2	178.8°	180.0°
C7	C8	C9	H11	178.9°	180.0°
O3	C10	C9	C8	178.4°	179.7°
O3	C10	C9	H11	1.6°	0.1°
C10	C9	C8	H11	180.0°	179.8°
C10	C9	C8	H4	178.9°	179.7°
C9	C10	O3	H12	0.3°	89.7°
C9	C8	C7	H3	178.9°	180.0°
C3	S1	C4	H1	150.5°	100.4°
S1	C3	C2	H8	74.3°	160.4°
S1	C3	H9	H10	122.8°	124.8°
H2	C6	C7	H3	1.2°	0.0°
H3	C7	C8	H4	1.0°	0.0°
H4	C8	C9	H11	1.1°	0.0°
H5	C13	C12	H13	93.5°	60.0°
H5	C13	C12	H14	147.0°	180.0°
H5	C13	S2	H15	59.9°	59.9°
H6	C13	C12	H13	26.4°	180.0°
H6	C13	C12	H14	93.1°	59.9°
H6	C13	S2	H15	60.0°	60.0°
H8	C2	C3	H9	166.6°	82.0°
H8	C2	C3	H10	44.7°	42.7°

Release date:	2026-02-18
Definition date:	2025-09-25
Last modified:	2026-02-13
Release status:	REL
Processing site:	PDBE
Derived from:	9SS7