A1IRH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.47Å
C6	C3	sing	1.51Å	1.53Å
O2	S1	doub	1.42Å	1.47Å
S1	O3	sing	1.52Å	1.46Å
S1	C1	sing	1.76Å	1.82Å
C3	C1	doub	1.38Å	1.40Å	Aromatic
C3	C8	sing	1.38Å	1.36Å	Aromatic
C1	C2	sing	1.38Å	1.40Å	Aromatic
C8	C5	doub	1.38Å	1.38Å	Aromatic
C2	C9	sing	1.51Å	1.53Å
C2	C4	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C5	C7	sing	1.51Å	1.53Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
O3	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	100.1°	123.2°
O1	S1	O3	105.7°	106.4°
O1	S1	C1	115.0°	106.4°
C6	C3	C1	122.9°	120.0°
C6	C3	C8	117.0°	120.0°
C3	C6	H2	109.5°	109.5°
C3	C6	H3	109.5°	109.4°
C3	C6	H4	109.5°	109.5°
O2	S1	O3	104.9°	106.4°
O2	S1	C1	114.9°	106.4°
O3	S1	C1	114.7°	107.2°
S1	O3	H12	109.5°	114.0°
S1	C1	C3	117.0°	120.0°
S1	C1	C2	123.6°	120.0°
C1	C3	C8	120.2°	120.0°
C3	C1	C2	119.5°	120.0°
C3	C8	C5	120.1°	120.0°
C3	C8	H8	120.0°	120.0°
C1	C2	C9	123.9°	120.0°
C1	C2	C4	119.5°	120.0°
C8	C5	C4	120.7°	120.0°
C8	C5	C7	119.5°	120.0°
C5	C8	H8	120.0°	120.0°
C9	C2	C4	116.6°	120.0°
C2	C9	H9	109.5°	109.5°
C2	C9	H10	109.5°	109.5°
C2	C9	H11	109.4°	109.5°
C2	C4	C5	120.1°	120.0°
C2	C4	H1	119.9°	120.0°
C4	C5	C7	119.8°	120.0°
C5	C4	H1	120.0°	120.0°
C5	C7	H5	109.5°	109.5°
C5	C7	H6	109.5°	109.5°
C5	C7	H7	109.5°	109.4°
H2	C6	H3	109.4°	109.5°
H2	C6	H4	109.5°	109.5°
H3	C6	H4	109.4°	109.5°
H5	C7	H6	109.5°	109.5°
H5	C7	H7	109.4°	109.5°
H6	C7	H7	109.5°	109.5°
H9	C9	H10	109.5°	109.5°
H9	C9	H11	109.5°	109.4°
H10	C9	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	O3	109.4°	122.9°
O1	S1	O2	C1	123.7°	123.0°
O1	S1	O3	C1	127.8°	113.5°
O1	S1	C1	C3	69.3°	89.5°
O1	S1	C1	C2	111.1°	90.2°
O1	S1	O3	H12	105.2°	66.5°
C6	C3	C1	S1	0.5°	0.3°
C6	C3	C1	C8	179.9°	180.0°
C6	C3	C1	C2	179.9°	180.0°
C6	C3	C8	C5	179.8°	180.0°
C3	C6	H2	H3	120.0°	120.0°
C3	C6	H2	H4	120.0°	120.0°
C3	C6	H3	H4	120.0°	120.0°
C6	C3	C8	H8	0.2°	0.0°
O2	S1	O3	C1	127.0°	113.5°
O2	S1	C1	C3	46.1°	137.5°
O2	S1	C1	C2	133.5°	42.8°
O2	S1	O3	H12	0.0°	66.4°
O3	S1	C1	C3	167.8°	24.0°
O3	S1	C1	C2	11.9°	156.3°
S1	C1	C3	C2	179.7°	179.7°
S1	C1	C3	C8	179.6°	179.7°
S1	C1	C2	C9	0.5°	0.3°
S1	C1	C2	C4	179.7°	179.7°
C1	S1	O3	H12	127.0°	179.9°
C1	C3	C8	C5	0.2°	0.0°
C3	C1	C2	C9	179.8°	180.0°
C3	C1	C2	C4	0.1°	0.0°
C1	C3	C6	H2	90.0°	90.0°
C1	C3	C6	H3	150.0°	150.0°
C1	C3	C6	H4	30.1°	30.0°
C1	C3	C8	H8	179.9°	180.0°
C8	C3	C1	C2	0.0°	0.0°
C3	C8	C5	H8	180.0°	179.9°
C3	C8	C5	C4	0.2°	0.0°
C3	C8	C5	C7	179.8°	180.0°
C8	C3	C6	H2	90.0°	90.0°
C8	C3	C6	H3	30.0°	30.0°
C8	C3	C6	H4	150.0°	150.0°
C1	C2	C9	C4	179.7°	179.9°
C1	C2	C4	C5	0.0°	0.0°
C1	C2	C4	H1	179.9°	180.0°
C1	C2	C9	H9	90.1°	83.1°
C1	C2	C9	H10	149.9°	156.8°
C1	C2	C9	H11	29.9°	36.8°
C8	C5	C4	C2	0.1°	0.0°
C8	C5	C4	C7	180.0°	180.0°
C8	C5	C4	H1	179.9°	180.0°
C8	C5	C7	H5	90.0°	90.0°
C8	C5	C7	H6	150.0°	30.0°
C8	C5	C7	H7	30.0°	150.0°
C9	C2	C4	C5	179.8°	180.0°
C9	C2	C4	H1	0.2°	0.0°
C2	C9	H9	H10	120.0°	120.1°
C2	C9	H9	H11	120.0°	120.0°
C2	C9	H10	H11	120.0°	120.0°
C2	C4	C5	H1	180.0°	180.0°
C2	C4	C5	C7	179.9°	180.0°
C4	C2	C9	H9	90.1°	96.9°
C4	C2	C9	H10	29.9°	23.1°
C4	C2	C9	H11	149.9°	143.1°
C4	C5	C7	H5	90.0°	90.0°
C4	C5	C7	H6	30.0°	150.0°
C4	C5	C7	H7	150.0°	30.0°
C4	C5	C8	H8	179.8°	180.0°
C7	C5	C4	H1	0.0°	0.0°
C5	C7	H5	H6	120.0°	120.0°
C5	C7	H5	H7	120.0°	119.9°
C5	C7	H6	H7	120.0°	120.0°
C7	C5	C8	H8	0.1°	0.0°
H2	C6	H3	H4	120.0°	120.0°
H5	C7	H6	H7	120.0°	120.0°
H9	C9	H10	H11	120.0°	119.9°

Release date:	2025-12-24
Definition date:	2024-10-09
Last modified:	2025-12-19
Release status:	REL
Processing site:	PDBE
Derived from:	9H04