IZJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	N22	doub	1.30Å	1.36Å	Aromatic
C21	N09	sing	1.36Å	1.35Å	Aromatic
N22	C07	sing	1.36Å	1.34Å	Aromatic
N05	C06	sing	1.47Å	1.44Å
N05	C04	sing	1.38Å	1.44Å
N09	C10	sing	1.47Å	1.45Å
N09	C08	sing	1.37Å	1.34Å	Aromatic
C07	C04	doub	1.40Å	1.54Å	Aromatic
C07	C08	sing	1.40Å	1.35Å	Aromatic
C6	C5	doub	1.40Å	1.53Å	Aromatic
C6	C1	sing	1.38Å	1.53Å	Aromatic
C10	C1	sing	1.51Å	1.52Å
C04	N03	sing	1.33Å	1.43Å	Aromatic
C08	N23	doub	1.33Å	1.50Å	Aromatic
C5	C4	sing	1.40Å	1.53Å	Aromatic
C1	C2	doub	1.38Å	1.53Å	Aromatic
N03	C02	doub	1.32Å	1.44Å	Aromatic
N23	C02	sing	1.32Å	1.46Å	Aromatic
C4	C3	doub	1.38Å	1.53Å	Aromatic
C2	C3	sing	1.38Å	1.53Å	Aromatic
C02	CL01	sing	1.74Å	1.77Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C21	H3	sing	1.08Å	1.08Å
C06	H4	sing	1.09Å	1.10Å
C06	H5	sing	1.09Å	1.10Å
C06	H6	sing	1.09Å	1.10Å
N05	H7	sing	0.97Å	1.00Å
C2	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C6	H12	sing	1.08Å	1.08Å
C5	C7	sing	1.48Å	8.60Å
C7	O2	sing	1.35Å	0.00Å
C7	O1	doub	1.21Å	0.00Å
O2	C8	sing	1.45Å	0.00Å
C8	H11	sing	1.09Å	0.00Å
C8	H13	sing	1.09Å	0.00Å
C8	H14	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N22	C21	N09	108.4°	110.0°
C21	N22	C07	107.0°	109.5°
N22	C21	H3	125.7°	125.0°
C21	N09	C10	127.5°	126.3°
C21	N09	C08	107.7°	107.4°
N09	C21	H3	125.8°	125.0°
N22	C07	C04	131.4°	134.7°
N22	C07	C08	108.6°	107.1°
C06	N05	C04	120.7°	120.0°
N05	C06	H4	109.5°	109.5°
N05	C06	H5	109.5°	109.5°
N05	C06	H6	109.4°	109.5°
C06	N05	H7	106.6°	120.0°
N05	C04	C07	117.4°	120.7°
N05	C04	N03	122.5°	120.8°
C04	N05	H7	106.6°	120.1°
C10	N09	C08	124.7°	126.3°
N09	C10	C1	110.2°	109.4°
N09	C10	H1	109.3°	109.5°
N09	C10	H2	109.3°	109.5°
N09	C08	C07	108.2°	106.0°
N09	C08	N23	131.1°	134.9°
C04	C07	C08	120.0°	118.2°
C07	C04	N03	120.1°	118.5°
C07	C08	N23	120.7°	119.1°
C5	C6	C1	119.9°	119.8°
C6	C5	C4	119.8°	119.7°
C5	C6	H12	120.0°	120.1°
C6	C5	C7	43.8°	120.1°
C6	C1	C10	119.8°	119.9°
C6	C1	C2	120.3°	120.2°
C1	C6	H12	120.0°	120.1°
C10	C1	C2	119.9°	119.9°
C1	C10	H1	109.3°	109.5°
C1	C10	H2	109.3°	109.4°
C04	N03	C02	119.2°	121.2°
C08	N23	C02	119.1°	120.6°
C5	C4	C3	120.3°	119.8°
C5	C4	H10	119.9°	120.1°
C4	C5	C7	115.3°	120.2°
C1	C2	C3	119.7°	120.3°
C1	C2	H8	120.1°	119.9°
N03	C02	N23	120.9°	122.4°
N03	C02	CL01	121.8°	118.8°
N23	C02	CL01	117.4°	118.8°
C4	C3	C2	119.9°	120.2°
C4	C3	H9	120.0°	119.9°
C3	C4	H10	119.9°	120.1°
C3	C2	H8	120.1°	119.8°
C2	C3	H9	120.1°	119.9°
H1	C10	H2	109.5°	109.5°
H4	C06	H5	109.4°	109.5°
H4	C06	H6	109.5°	109.4°
H5	C06	H6	109.5°	109.5°
C5	C7	O2	90.0°	120.0°
C5	C7	O1	90.0°	120.0°
O2	C7	O1	90.0°	120.0°
C7	O2	C8	90.0°	117.0°
O2	C8	H11	90.0°	109.4°
O2	C8	H13	90.0°	109.4°
O2	C8	H14	90.0°	109.5°
H11	C8	H13	90.0°	109.5°
H11	C8	H14	90.0°	109.5°
H13	C8	H14	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N22	C21	N09	H3	180.0°	179.7°
N22	C21	N09	C10	179.6°	180.0°
N22	C21	N09	C08	0.4°	0.0°
C21	N22	C07	C04	179.5°	179.9°
C21	N22	C07	C08	0.1°	0.0°
N09	C21	N22	C07	0.4°	0.0°
C21	N09	C10	C08	179.9°	179.9°
C21	N09	C08	C07	0.3°	0.0°
C21	N09	C10	C1	77.5°	95.0°
C21	N09	C08	N23	179.8°	180.0°
C21	N09	C10	H1	162.4°	25.0°
C21	N09	C10	H2	42.6°	145.0°
N22	C07	C04	N05	0.1°	0.0°
N22	C07	C08	N09	0.1°	0.0°
N22	C07	C04	C08	179.6°	179.9°
N22	C07	C04	N03	180.0°	180.0°
N22	C07	C08	N23	180.0°	180.0°
C07	N22	C21	H3	179.7°	179.7°
C06	N05	C04	H7	121.6°	180.0°
C06	N05	C04	C07	177.8°	180.0°
C06	N05	C04	N03	2.1°	0.0°
N05	C06	H4	H5	120.0°	120.0°
N05	C06	H4	H6	120.0°	120.0°
N05	C06	H5	H6	120.0°	120.1°
N05	C04	C07	N03	179.9°	180.0°
N05	C04	C07	C08	179.6°	180.0°
N05	C04	N03	C02	179.9°	180.0°
C04	N05	C06	H4	180.0°	60.0°
C04	N05	C06	H5	60.0°	60.0°
C04	N05	C06	H6	60.0°	180.0°
C10	N09	C08	C07	179.7°	180.0°
N09	C10	C1	C6	101.3°	90.3°
N09	C10	C1	H1	120.1°	120.0°
N09	C10	C1	H2	120.1°	120.0°
C10	N09	C08	N23	0.1°	0.1°
N09	C10	C1	C2	78.7°	90.0°
N09	C10	H1	H2	119.7°	120.1°
C10	N09	C21	H3	0.4°	0.2°
N09	C08	C07	C04	179.8°	180.0°
N09	C08	C07	N23	179.9°	180.0°
C08	N09	C10	C1	102.4°	85.1°
N09	C08	N23	C02	179.7°	180.0°
C08	N09	C10	H1	17.7°	155.0°
C08	N09	C10	H2	137.5°	34.9°
C08	N09	C21	H3	179.6°	179.7°
C04	C07	C08	N23	0.3°	0.1°
C07	C04	N03	C02	0.0°	0.0°
C07	C04	N05	H7	60.6°	0.0°
C08	C07	C04	N03	0.4°	0.1°
C07	C08	N23	C02	0.1°	0.0°
C5	C6	C1	H12	180.0°	179.4°
C5	C6	C1	C10	179.9°	179.7°
C6	C5	C4	C7	49.5°	179.7°
C5	C6	C1	C2	0.1°	0.6°
C6	C5	C4	C3	0.1°	0.3°
C6	C5	C4	H10	180.0°	179.7°
C6	C5	C7	O2	90.0°	179.7°
C6	C5	C7	O1	90.0°	0.3°
C6	C1	C10	C2	180.0°	179.7°
C1	C6	C5	C4	0.1°	0.6°
C6	C1	C2	C3	0.0°	0.3°
C6	C1	C10	H1	138.6°	149.7°
C6	C1	C10	H2	18.8°	29.7°
C6	C1	C2	H8	180.0°	179.7°
C1	C6	C5	C7	96.7°	179.7°
C10	C1	C2	C3	180.0°	180.0°
C1	C10	H1	H2	119.7°	120.0°
C10	C1	C2	H8	0.0°	0.0°
C10	C1	C6	H12	0.1°	0.3°
C04	N03	C02	N23	0.4°	0.0°
C04	N03	C02	CL01	179.9°	179.9°
N03	C04	N05	H7	119.5°	180.0°
C08	N23	C02	N03	0.4°	0.1°
C08	N23	C02	CL01	179.8°	180.0°
C5	C4	C3	H10	180.0°	180.0°
C5	C4	C3	C2	0.0°	0.0°
C5	C4	C3	H9	180.0°	180.0°
C4	C5	C6	H12	179.9°	180.0°
C4	C5	C7	O2	90.0°	0.0°
C4	C5	C7	O1	90.0°	180.0°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	H8	180.0°	179.9°
C2	C1	C10	H1	41.4°	30.0°
C2	C1	C10	H2	161.2°	150.0°
C1	C2	C3	H9	180.0°	180.0°
C2	C1	C6	H12	179.9°	180.0°
N03	C02	N23	CL01	179.8°	179.9°
C4	C3	C2	H9	180.0°	179.9°
C4	C3	C2	H8	180.0°	180.0°
C3	C4	C5	C7	49.5°	180.0°
C2	C3	C4	H10	180.0°	180.0°
H4	C06	H5	H6	120.0°	119.9°
H4	C06	N05	H7	58.5°	120.0°
H5	C06	N05	H7	61.5°	120.0°
H6	C06	N05	H7	178.5°	0.1°
H8	C2	C3	H9	0.1°	0.1°
H9	C3	C4	H10	0.0°	0.1°
H10	C4	C5	C7	130.5°	0.0°
H12	C6	C5	C7	83.3°	0.3°
C5	C7	O2	O1	90.0°	180.0°
C5	C7	O2	C8	90.0°	180.0°
C7	O2	C8	H11	90.0°	60.0°
C7	O2	C8	H13	90.0°	60.0°
C7	O2	C8	H14	90.0°	179.9°
O1	C7	O2	C8	90.0°	0.0°
O2	C8	H11	H13	90.0°	120.0°
O2	C8	H11	H14	90.0°	120.0°
O2	C8	H13	H14	90.0°	120.0°
H11	C8	H13	H14	90.0°	120.1°

Release date:	2023-12-06
Definition date:	2023-08-04
Last modified:	2024-09-16
Release status:	REL
Processing site:	PDBE
Derived from:	8Q38