A1I33

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.22Å
C1	C2	sing	1.51Å	1.52Å
C1	N1	sing	1.35Å	1.34Å
N1	C3	sing	1.40Å	1.43Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
C4	C5	sing	1.37Å	1.36Å	Aromatic
C5	C6	doub	1.40Å	1.41Å	Aromatic
C6	C7	sing	1.46Å	1.41Å
C7	C8	doub	1.34Å	1.36Å
C8	N2	sing	1.37Å	1.36Å
N2	C9	sing	1.35Å	1.38Å
C9	O2	doub	1.22Å	1.24Å
C9	C10	sing	1.47Å	1.46Å
C10	C11	doub	1.39Å	1.40Å	Aromatic
C3	C11	sing	1.38Å	1.37Å	Aromatic
C6	C10	sing	1.41Å	1.42Å	Aromatic
C11	H9	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	H3	sing	0.97Å	1.00Å
N2	H8	sing	0.97Å	1.00Å
C2	CL1	sing	1.80Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.9°	120.0°
O1	C1	N1	124.2°	120.0°
C2	C1	N1	114.9°	120.0°
C1	C2	H1	109.1°	109.5°
C1	C2	H2	109.1°	109.4°
C1	C2	CL1	110.9°	109.5°
C1	N1	C3	127.0°	120.0°
C1	N1	H3	116.5°	120.0°
N1	C3	C4	117.3°	119.7°
N1	C3	C11	122.5°	119.7°
C3	N1	H3	116.5°	120.0°
C3	C4	C5	120.1°	120.8°
C4	C3	C11	120.1°	120.5°
C3	C4	H4	119.9°	119.6°
C4	C5	C6	121.0°	119.7°
C5	C4	H4	119.9°	119.6°
C4	C5	H5	119.5°	120.2°
C5	C6	C7	122.2°	121.9°
C5	C6	C10	118.7°	119.8°
C6	C5	H5	119.5°	120.1°
C6	C7	C8	120.6°	119.5°
C7	C6	C10	119.1°	118.3°
C6	C7	H6	119.7°	120.3°
C7	C8	N2	120.4°	122.4°
C8	C7	H6	119.7°	120.2°
C7	C8	H7	119.8°	118.8°
C8	N2	C9	124.3°	122.3°
N2	C8	H7	119.8°	118.8°
C8	N2	H8	117.9°	118.8°
N2	C9	O2	120.3°	120.4°
N2	C9	C10	116.2°	119.2°
C9	N2	H8	117.8°	118.9°
O2	C9	C10	123.6°	120.4°
C9	C10	C11	121.0°	122.0°
C9	C10	C6	119.5°	118.3°
C10	C11	C3	120.5°	119.4°
C11	C10	C6	119.5°	119.7°
C10	C11	H9	119.7°	120.3°
C3	C11	H9	119.8°	120.3°
H1	C2	H2	109.5°	109.5°
H1	C2	CL1	109.1°	109.5°
H2	C2	CL1	109.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	179.8°	179.6°
O1	C1	N1	C3	5.9°	5.0°
O1	C1	C2	H1	40.4°	119.7°
O1	C1	C2	H2	159.9°	120.3°
O1	C1	N1	H3	174.1°	174.9°
O1	C1	C2	CL1	79.9°	0.3°
C2	C1	N1	C3	173.9°	174.6°
C1	C2	H1	H2	119.3°	120.0°
C1	C2	H1	CL1	121.3°	120.0°
C1	C2	H2	CL1	121.3°	120.0°
C2	C1	N1	H3	6.1°	5.5°
C1	N1	C3	H3	180.0°	179.9°
C1	N1	C3	C4	166.2°	146.3°
C1	N1	C3	C11	15.9°	33.7°
N1	C1	C2	H1	139.8°	60.0°
N1	C1	C2	H2	20.3°	60.1°
N1	C1	C2	CL1	100.0°	179.9°
N1	C3	C4	C11	177.9°	179.9°
N1	C3	C4	C5	179.3°	180.0°
N1	C3	C11	C10	179.2°	180.0°
N1	C3	C11	H9	0.8°	0.0°
N1	C3	C4	H4	0.6°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.8°	0.1°
C4	C3	C11	C10	1.4°	0.0°
C4	C3	C11	H9	178.6°	179.9°
C3	C4	C5	H5	179.3°	179.9°
C4	C3	N1	H3	13.7°	33.6°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	179.9°	180.0°
C5	C4	C3	C11	1.5°	0.1°
C4	C5	C6	C10	0.0°	0.0°
C5	C6	C7	C10	179.9°	180.0°
C5	C6	C7	C8	179.8°	180.0°
C5	C6	C10	C9	179.9°	179.7°
C5	C6	C10	C11	0.0°	0.0°
C6	C5	C4	H4	179.2°	180.0°
C5	C6	C7	H6	0.3°	0.1°
C6	C7	C8	H6	180.0°	179.9°
C6	C7	C8	N2	0.5°	0.0°
C7	C6	C10	C9	0.2°	0.3°
C7	C6	C10	C11	179.9°	180.0°
C7	C6	C5	H5	0.1°	0.1°
C6	C7	C8	H7	179.5°	180.0°
C7	C8	N2	H7	180.0°	180.0°
C7	C8	N2	C9	0.4°	0.3°
C8	C7	C6	C10	0.1°	0.0°
C7	C8	N2	H8	179.6°	180.0°
C8	N2	C9	H8	180.0°	179.7°
C8	N2	C9	O2	179.7°	179.7°
C8	N2	C9	C10	0.0°	0.6°
N2	C8	C7	H6	179.5°	180.0°
N2	C9	O2	C10	179.7°	179.7°
N2	C9	C10	C11	179.8°	179.7°
N2	C9	C10	C6	0.3°	0.6°
C9	N2	C8	H7	179.6°	179.7°
O2	C9	C10	C11	0.1°	0.0°
O2	C9	C10	C6	180.0°	179.7°
O2	C9	N2	H8	0.3°	0.0°
C9	C10	C11	C6	179.9°	179.7°
C9	C10	C11	C3	179.1°	179.7°
C9	C10	C11	H9	0.8°	0.3°
C10	C9	N2	H8	180.0°	179.7°
C10	C11	C3	H9	180.0°	180.0°
C3	C11	C10	C6	0.7°	0.0°
C11	C3	C4	H4	178.5°	180.0°
C11	C3	N1	H3	164.1°	146.4°
C6	C10	C11	H9	179.3°	180.0°
C10	C6	C5	H5	180.0°	180.0°
C10	C6	C7	H6	179.8°	179.9°
H1	C2	H2	CL1	119.4°	120.0°
H4	C4	C5	H5	0.8°	0.0°
H6	C7	C8	H7	0.5°	0.0°
H7	C8	N2	H8	0.4°	0.1°

Release date:	2026-03-04
Definition date:	2025-02-19
Last modified:	2026-02-27
Release status:	REL
Processing site:	PDBE
Derived from:	9IG1