A1IU1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.34Å	0.00Å	Aromatic
C3	O1	sing	1.34Å	0.00Å	Aromatic
C4	C5	sing	1.47Å	0.00Å	Aromatic
C10	C9	sing	1.41Å	0.00Å	Aromatic
C10	C11	doub	1.34Å	0.00Å	Aromatic
C9	C8	doub	1.35Å	0.00Å	Aromatic
O1	C2	sing	1.34Å	0.00Å	Aromatic
C5	C2	doub	1.36Å	0.00Å	Aromatic
C5	C6	sing	1.47Å	0.00Å
C2	C1	sing	1.51Å	0.00Å
C11	O3	sing	1.34Å	0.00Å	Aromatic
N1	C6	sing	1.35Å	0.00Å
N1	C7	sing	1.47Å	0.00Å
C8	C7	sing	1.51Å	0.00Å
C8	O3	sing	1.34Å	0.00Å	Aromatic
C6	O2	doub	1.22Å	0.00Å
N1	H1	sing	0.97Å	0.00Å
C4	H2	sing	1.08Å	0.00Å
C7	H3	sing	1.09Å	0.00Å
C7	H4	sing	1.09Å	0.00Å
C10	H5	sing	1.08Å	0.00Å
C1	H6	sing	1.09Å	0.00Å
C1	H7	sing	1.09Å	0.00Å
C1	H8	sing	1.09Å	0.00Å
C3	H9	sing	1.08Å	0.00Å
C9	H10	sing	1.08Å	0.00Å
C11	H11	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	O1	90.0°	109.1°
C3	C4	C5	90.0°	106.0°
C3	C4	H2	90.0°	127.0°
C4	C3	H9	90.0°	125.5°
C3	O1	C2	90.0°	110.9°
O1	C3	H9	90.0°	125.4°
C4	C5	C2	90.0°	105.6°
C4	C5	C6	90.0°	127.2°
C5	C4	H2	90.0°	127.0°
C9	C10	C11	90.0°	106.8°
C10	C9	C8	90.0°	106.8°
C9	C10	H5	90.0°	126.6°
C10	C9	H10	90.0°	126.6°
C10	C11	O3	90.0°	108.4°
C11	C10	H5	90.0°	126.6°
C10	C11	H11	90.0°	125.8°
C9	C8	C7	90.0°	125.7°
C9	C8	O3	90.0°	108.4°
C8	C9	H10	90.0°	126.6°
O1	C2	C5	90.0°	108.4°
O1	C2	C1	90.0°	125.8°
C2	C5	C6	90.0°	127.2°
C5	C2	C1	90.0°	125.8°
C5	C6	N1	90.0°	120.0°
C5	C6	O2	90.0°	120.0°
C2	C1	H6	90.0°	109.5°
C2	C1	H7	90.0°	109.5°
C2	C1	H8	90.0°	109.5°
C11	O3	C8	90.0°	109.5°
O3	C11	H11	90.0°	125.8°
C6	N1	C7	90.0°	120.0°
N1	C6	O2	90.0°	120.0°
C6	N1	H1	90.0°	120.0°
N1	C7	C8	90.0°	109.5°
C7	N1	H1	90.0°	120.0°
N1	C7	H3	90.0°	109.5°
N1	C7	H4	90.0°	109.4°
C7	C8	O3	90.0°	125.8°
C8	C7	H3	90.0°	109.5°
C8	C7	H4	90.0°	109.5°
H3	C7	H4	90.0°	109.4°
H6	C1	H7	90.0°	109.5°
H6	C1	H8	90.0°	109.5°
H7	C1	H8	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	O1	H9	90.0°	179.6°
C3	C4	C5	H2	90.0°	179.7°
C4	C3	O1	C2	90.0°	0.4°
C3	C4	C5	C2	90.0°	0.2°
C3	C4	C5	C6	90.0°	179.7°
O1	C3	C4	C5	90.0°	0.4°
C3	O1	C2	C5	90.0°	0.3°
C3	O1	C2	C1	90.0°	179.8°
O1	C3	C4	H2	90.0°	179.9°
C4	C5	C2	O1	90.0°	0.0°
C4	C5	C2	C6	90.0°	179.9°
C4	C5	C2	C1	90.0°	180.0°
C4	C5	C6	N1	90.0°	0.1°
C4	C5	C6	O2	90.0°	180.0°
C5	C4	C3	H9	90.0°	180.0°
C9	C10	C11	H5	90.0°	179.8°
C10	C9	C8	H10	90.0°	179.9°
C9	C10	C11	O3	90.0°	0.1°
C10	C9	C8	C7	90.0°	180.0°
C10	C9	C8	O3	90.0°	0.3°
C9	C10	C11	H11	90.0°	180.0°
C11	C10	C9	C8	90.0°	0.3°
C10	C11	O3	H11	90.0°	179.9°
C10	C11	O3	C8	90.0°	0.1°
C11	C10	C9	H10	90.0°	179.8°
C9	C8	O3	C11	90.0°	0.3°
C9	C8	C7	N1	90.0°	90.4°
C9	C8	C7	O3	90.0°	179.6°
C9	C8	C7	H3	90.0°	29.7°
C9	C8	C7	H4	90.0°	149.7°
C8	C9	C10	H5	90.0°	180.0°
O1	C2	C5	C1	90.0°	180.0°
O1	C2	C5	C6	90.0°	179.9°
O1	C2	C1	H6	90.0°	90.0°
O1	C2	C1	H7	90.0°	30.1°
O1	C2	C1	H8	90.0°	150.0°
C2	O1	C3	H9	90.0°	180.0°
C2	C5	C6	N1	90.0°	180.0°
C2	C5	C6	O2	90.0°	0.1°
C2	C5	C4	H2	90.0°	179.9°
C5	C2	C1	H6	90.0°	90.0°
C5	C2	C1	H7	90.0°	149.9°
C5	C2	C1	H8	90.0°	29.9°
C6	C5	C2	C1	90.0°	0.1°
C5	C6	N1	O2	90.0°	180.0°
C5	C6	N1	C7	90.0°	180.0°
C5	C6	N1	H1	90.0°	0.2°
C6	C5	C4	H2	90.0°	0.0°
C2	C1	H6	H7	90.0°	120.0°
C2	C1	H6	H8	90.0°	120.0°
C2	C1	H7	H8	90.0°	120.0°
C11	O3	C8	C7	90.0°	179.9°
O3	C11	C10	H5	90.0°	179.9°
C6	N1	C7	H1	90.0°	179.8°
C6	N1	C7	C8	90.0°	180.0°
C6	N1	C7	H3	90.0°	59.9°
C6	N1	C7	H4	90.0°	60.0°
N1	C7	C8	H3	90.0°	120.1°
N1	C7	C8	H4	90.0°	119.9°
N1	C7	C8	O3	90.0°	90.0°
C7	N1	C6	O2	90.0°	0.0°
N1	C7	H3	H4	90.0°	119.9°
C8	C7	N1	H1	90.0°	0.2°
C8	C7	H3	H4	90.0°	120.0°
C7	C8	C9	H10	90.0°	0.1°
O3	C8	C7	H3	90.0°	149.9°
O3	C8	C7	H4	90.0°	29.9°
O3	C8	C9	H10	90.0°	179.8°
C8	O3	C11	H11	90.0°	179.8°
O2	C6	N1	H1	90.0°	179.8°
H1	N1	C7	H3	90.0°	120.3°
H1	N1	C7	H4	90.0°	119.8°
H2	C4	C3	H9	90.0°	0.3°
H5	C10	C9	H10	90.0°	0.1°
H5	C10	C11	H11	90.0°	0.3°
H6	C1	H7	H8	90.0°	120.0°

Release date:	2025-08-13
Definition date:	2024-11-22
Last modified:	2025-08-08
Release status:	REL
Processing site:	PDBE