A1I82

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	sing	1.43Å	1.43Å
O20	C03	sing	1.43Å	1.38Å
C03	C04	sing	1.53Å	1.59Å
C03	C02	sing	1.53Å	1.59Å
N06	N05	sing	1.29Å	1.39Å	Aromatic
N06	N07	doub	1.29Å	1.28Å	Aromatic
C04	N05	sing	1.47Å	1.55Å
N05	C09	sing	1.35Å	1.46Å	Aromatic
N07	C08	sing	1.35Å	1.43Å	Aromatic
C09	C08	doub	1.37Å	1.41Å	Aromatic
C08	C10	sing	1.48Å	1.53Å
C17	C18	doub	1.34Å	1.33Å	Aromatic
C17	C16	sing	1.46Å	1.43Å	Aromatic
C18	N19	sing	1.37Å	1.43Å	Aromatic
C16	C10	doub	1.41Å	1.42Å	Aromatic
C16	C15	sing	1.41Å	1.45Å	Aromatic
C10	C11	sing	1.40Å	1.38Å	Aromatic
N19	C15	sing	1.37Å	1.46Å	Aromatic
C15	N14	doub	1.33Å	1.40Å	Aromatic
C11	CL12	sing	1.74Å	1.77Å
C11	C13	doub	1.38Å	1.44Å	Aromatic
N14	C13	sing	1.32Å	1.33Å	Aromatic
C13	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C02	H3	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.09Å	1.10Å
C04	H6	sing	1.09Å	1.10Å
C04	H7	sing	1.09Å	1.10Å
C09	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
N19	H10	sing	0.97Å	1.00Å
O01	H11	sing	0.97Å	0.95Å
O20	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	C03	108.6°	109.5°
O01	C02	H3	109.7°	109.4°
O01	C02	H4	109.7°	109.5°
C02	O01	H11	109.5°	114.0°
O20	C03	C04	108.5°	109.5°
O20	C03	C02	108.5°	109.5°
O20	C03	H5	111.0°	109.5°
C03	O20	H12	109.5°	114.0°
C04	C03	C02	112.5°	109.4°
C03	C04	N05	116.6°	109.5°
C04	C03	H5	108.2°	109.5°
C03	C04	H6	107.7°	109.5°
C03	C04	H7	107.7°	109.5°
C03	C02	H3	109.7°	109.5°
C03	C02	H4	109.7°	109.5°
C02	C03	H5	108.2°	109.5°
N05	N06	N07	111.4°	110.5°
N06	N05	C04	129.0°	125.7°
N06	N05	C09	106.9°	108.6°
N06	N07	C08	109.5°	108.8°
C04	N05	C09	124.1°	125.8°
N05	C04	H6	107.7°	109.4°
N05	C04	H7	107.7°	109.4°
N05	C09	C08	104.5°	106.1°
N05	C09	H8	127.8°	126.9°
N07	C08	C09	107.7°	106.2°
N07	C08	C10	124.5°	126.9°
C09	C08	C10	127.8°	127.0°
C08	C09	H8	127.8°	127.0°
C08	C10	C16	117.7°	121.1°
C08	C10	C11	120.4°	121.1°
C18	C17	C16	112.3°	106.8°
C17	C18	N19	110.5°	109.9°
C18	C17	H2	123.9°	126.6°
C17	C18	H9	124.7°	125.0°
C17	C16	C10	142.4°	134.3°
C17	C16	C15	103.8°	106.3°
C16	C17	H2	123.9°	126.5°
C18	N19	C15	104.5°	110.0°
N19	C18	H9	124.8°	125.1°
C18	N19	H10	127.7°	125.0°
C10	C16	C15	113.8°	119.4°
C16	C10	C11	121.8°	117.8°
C16	C15	N19	109.0°	107.0°
C16	C15	N14	125.3°	119.9°
C10	C11	CL12	124.4°	120.5°
C10	C11	C13	119.8°	119.2°
N19	C15	N14	125.7°	133.1°
C15	N19	H10	127.8°	125.0°
C15	N14	C13	116.7°	122.0°
CL12	C11	C13	115.8°	120.4°
C11	C13	N14	122.5°	121.7°
C11	C13	H1	118.7°	119.1°
N14	C13	H1	118.7°	119.2°
H3	C02	H4	109.5°	109.5°
H6	C04	H7	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	C03	O20	97.1°	65.0°
O01	C02	C03	C04	142.8°	175.0°
O01	C02	C03	H3	119.8°	119.9°
O01	C02	C03	H4	119.8°	120.0°
O01	C02	H3	H4	120.4°	120.0°
O01	C02	C03	H5	23.4°	55.0°
O20	C03	C04	C02	120.1°	120.0°
O20	C03	C04	H5	120.5°	120.0°
O20	C03	C02	H5	120.5°	120.0°
O20	C03	C04	N05	169.4°	65.0°
O20	C03	C02	H3	22.7°	175.0°
O20	C03	C02	H4	143.1°	55.0°
O20	C03	C04	H6	69.5°	54.9°
O20	C03	C04	H7	48.4°	175.1°
C04	C03	C02	H5	119.4°	120.0°
C03	C04	N05	N06	18.7°	55.0°
C03	C04	N05	H6	121.0°	120.0°
C03	C04	N05	H7	121.0°	120.0°
C03	C04	N05	C09	161.6°	125.0°
C04	C03	C02	H3	97.4°	55.1°
C04	C03	C02	H4	23.0°	65.0°
C03	C04	H6	H7	116.8°	120.1°
C04	C03	O20	H12	180.0°	60.0°
C02	C03	C04	N05	49.4°	175.0°
C03	C02	H3	H4	120.4°	120.1°
C02	C03	C04	H6	170.4°	65.0°
C02	C03	C04	H7	71.7°	55.1°
C03	C02	O01	H11	180.0°	180.0°
C02	C03	O20	H12	57.5°	60.0°
N06	N05	C04	C09	179.7°	180.0°
N05	N06	N07	C08	0.8°	0.4°
N06	N05	C09	C08	0.8°	0.0°
N06	N05	C04	H6	102.3°	175.0°
N06	N05	C04	H7	139.8°	65.0°
N06	N05	C09	H8	179.2°	180.0°
N07	N06	N05	C04	179.7°	179.7°
N07	N06	N05	C09	0.0°	0.3°
N06	N07	C08	C09	1.2°	0.4°
N06	N07	C08	C10	178.4°	179.9°
C04	N05	C09	C08	179.5°	180.0°
N05	C04	C03	H5	70.0°	55.0°
N05	C04	H6	H7	116.8°	120.0°
C04	N05	C09	H8	0.5°	0.0°
N05	C09	C08	N07	1.2°	0.2°
N05	C09	C08	H8	180.0°	180.0°
N05	C09	C08	C10	178.2°	180.0°
C09	N05	C04	H6	77.4°	5.0°
C09	N05	C04	H7	40.6°	115.0°
N07	C08	C09	C10	177.0°	179.7°
N07	C08	C10	C16	126.9°	132.5°
N07	C08	C10	C11	50.9°	47.3°
N07	C08	C09	H8	178.8°	179.7°
C09	C08	C10	C16	49.7°	47.2°
C09	C08	C10	C11	132.5°	133.1°
C08	C10	C16	C17	1.9°	0.3°
C08	C10	C16	C11	177.8°	179.8°
C08	C10	C16	C15	178.4°	179.8°
C08	C10	C11	CL12	2.8°	0.0°
C08	C10	C11	C13	178.8°	180.0°
C10	C08	C09	H8	1.8°	0.0°
C18	C17	C16	H2	180.0°	179.9°
C17	C18	N19	H9	180.0°	180.0°
C18	C17	C16	C10	179.7°	180.0°
C18	C17	C16	C15	0.0°	0.0°
C17	C18	N19	C15	0.2°	0.2°
C17	C18	N19	H10	179.8°	180.0°
C16	C17	C18	N19	0.1°	0.1°
C17	C16	C10	C15	179.7°	180.0°
C17	C16	C10	C11	179.6°	180.0°
C17	C16	C15	N19	0.1°	0.1°
C17	C16	C15	N14	179.8°	179.4°
C16	C17	C18	H9	179.9°	180.0°
C18	N19	C15	C16	0.2°	0.2°
C18	N19	C15	H10	180.0°	179.8°
C18	N19	C15	N14	179.9°	179.4°
N19	C18	C17	H2	179.9°	180.0°
C10	C16	C15	N19	179.7°	179.9°
C10	C16	C15	N14	0.0°	0.6°
C16	C10	C11	CL12	179.5°	179.7°
C16	C10	C11	C13	1.1°	0.2°
C10	C16	C17	H2	0.3°	0.1°
C15	C16	C10	C11	0.7°	0.0°
C16	C15	N19	N14	179.7°	179.2°
C16	C15	N14	C13	0.1°	0.9°
C15	C16	C17	H2	180.0°	179.9°
C16	C15	N19	H10	179.8°	180.0°
C10	C11	CL12	C13	178.4°	180.0°
C10	C11	C13	N14	0.9°	0.0°
C10	C11	C13	H1	179.1°	180.0°
N19	C15	N14	C13	179.8°	180.0°
C15	N19	C18	H9	179.9°	179.9°
C15	N14	C13	C11	0.3°	0.6°
C15	N14	C13	H1	179.7°	179.4°
N14	C15	N19	H10	0.1°	0.8°
CL12	C11	C13	N14	179.5°	180.0°
CL12	C11	C13	H1	0.6°	0.0°
C11	C13	N14	H1	180.0°	180.0°
H2	C17	C18	H9	0.1°	0.0°
H3	C02	C03	H5	143.2°	65.0°
H3	C02	O01	H11	60.2°	60.0°
H4	C02	C03	H5	96.4°	175.0°
H4	C02	O01	H11	60.1°	60.0°
H5	C03	C04	H6	51.0°	174.9°
H5	C03	C04	H7	168.9°	65.0°
H5	C03	O20	H12	61.2°	180.0°
H9	C18	N19	H10	0.1°	0.0°

Release date:	2026-02-11
Definition date:	2025-03-27
Last modified:	2026-02-06
Release status:	REL
Processing site:	PDBE
Derived from:	9QPA