A1IGY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F02	C29	sing	1.40Å	1.36Å
C24	C25	doub	1.38Å	1.39Å	Aromatic
C24	C23	sing	1.40Å	1.39Å	Aromatic
C25	C26	sing	1.38Å	1.38Å	Aromatic
F01	C29	sing	1.40Å	1.37Å
N06	C23	sing	1.37Å	1.47Å
N06	N05	doub	1.29Å	1.23Å
C29	F03	sing	1.40Å	1.36Å
C29	O05	sing	1.43Å	1.41Å
C23	C28	doub	1.40Å	1.39Å	Aromatic
N05	C13	sing	1.36Å	1.46Å
C26	C27	doub	1.38Å	1.38Å	Aromatic
O05	C14	sing	1.36Å	1.41Å
C28	C27	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.40Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C15	C06	doub	1.39Å	1.38Å	Aromatic
C11	C06	sing	1.39Å	1.38Å	Aromatic
C06	O03	sing	1.36Å	1.40Å
O03	C05	sing	1.35Å	1.40Å
N03	C05	doub	1.32Å	1.35Å	Aromatic
N03	C02	sing	1.33Å	1.34Å	Aromatic
C05	N04	sing	1.35Å	1.35Å	Aromatic
C10	N02	sing	1.47Å	1.45Å
C02	N02	sing	1.39Å	1.49Å
C02	C03	doub	1.39Å	1.37Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
N04	C16	sing	1.47Å	1.45Å
N04	C03	sing	1.39Å	1.34Å	Aromatic
N02	C01	sing	1.35Å	1.45Å
C19	C20	sing	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.51Å	1.53Å
C03	C04	sing	1.41Å	1.53Å
C17	C22	doub	1.38Å	1.38Å	Aromatic
C01	O02	doub	1.22Å	1.18Å
C01	N01	sing	1.34Å	1.43Å
C20	CL01	sing	1.74Å	1.78Å
C20	C21	doub	1.38Å	1.38Å	Aromatic
C04	N01	sing	1.35Å	1.42Å
C04	O01	doub	1.22Å	1.18Å
C22	C21	sing	1.38Å	1.38Å	Aromatic
N01	C07	sing	1.46Å	1.45Å
C07	C08	sing	1.53Å	1.52Å
C08	C09	sing	1.53Å	1.52Å
C09	O04	sing	1.43Å	1.40Å
C07	H1	sing	1.09Å	1.10Å
C07	H2	sing	1.09Å	1.10Å
C08	H3	sing	1.09Å	1.10Å
C08	H4	sing	1.09Å	1.10Å
C09	H5	sing	1.09Å	1.10Å
C09	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C21	H17	sing	1.08Å	1.08Å
C22	H18	sing	1.08Å	1.08Å
C24	H19	sing	1.08Å	1.08Å
C25	H20	sing	1.08Å	1.08Å
C26	H21	sing	1.08Å	1.08Å
C27	H22	sing	1.08Å	1.08Å
C28	H23	sing	1.08Å	1.08Å
O04	H24	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F02	C29	F01	108.6°	109.5°
F02	C29	F03	109.2°	109.4°
F02	C29	O05	109.8°	109.5°
C25	C24	C23	120.9°	119.9°
C24	C25	C26	120.5°	120.2°
C25	C24	H19	119.5°	120.1°
C24	C25	H20	119.7°	120.0°
C24	C23	N06	115.9°	120.2°
C24	C23	C28	117.8°	119.7°
C23	C24	H19	119.5°	120.0°
C25	C26	C27	119.2°	120.3°
C26	C25	H20	119.8°	119.9°
C25	C26	H21	120.4°	119.9°
F01	C29	F03	108.5°	109.4°
F01	C29	O05	108.1°	109.5°
C23	N06	N05	137.4°	120.0°
N06	C23	C28	126.3°	120.2°
N06	N05	C13	135.7°	120.0°
F03	C29	O05	112.5°	109.4°
C29	O05	C14	119.7°	117.0°
C23	C28	C27	121.8°	119.8°
C23	C28	H23	119.1°	120.1°
N05	C13	C14	117.3°	120.2°
N05	C13	C12	124.1°	120.1°
C26	C27	C28	119.8°	120.1°
C27	C26	H21	120.4°	119.8°
C26	C27	H22	120.1°	120.0°
O05	C14	C13	120.0°	120.1°
O05	C14	C15	120.1°	120.2°
C28	C27	H22	120.1°	119.9°
C27	C28	H23	119.1°	120.1°
C14	C13	C12	118.6°	119.7°
C13	C14	C15	119.9°	119.8°
C13	C12	C11	121.9°	120.0°
C13	C12	H11	119.1°	120.0°
C14	C15	C06	120.4°	120.0°
C14	C15	H12	119.8°	120.0°
C12	C11	C06	119.2°	120.2°
C12	C11	H10	120.4°	119.9°
C11	C12	H11	119.0°	120.0°
C15	C06	C11	120.1°	120.3°
C15	C06	O03	120.9°	119.8°
C06	C15	H12	119.8°	120.0°
C11	C06	O03	118.9°	119.8°
C06	C11	H10	120.4°	119.9°
C06	O03	C05	102.2°	118.0°
O03	C05	N03	124.3°	125.2°
O03	C05	N04	127.5°	125.2°
C05	N03	C02	108.1°	109.9°
N03	C05	N04	108.2°	109.6°
N03	C02	N02	131.4°	133.8°
N03	C02	C03	107.7°	107.4°
C05	N04	C16	124.9°	126.6°
C05	N04	C03	108.2°	106.8°
C10	N02	C02	120.2°	120.0°
C10	N02	C01	119.8°	119.9°
N02	C10	H7	109.5°	109.5°
N02	C10	H8	109.4°	109.5°
N02	C10	H9	109.4°	109.5°
N02	C02	C03	120.9°	118.8°
C02	N02	C01	119.9°	120.1°
C02	C03	N04	107.9°	106.3°
C02	C03	C04	119.0°	119.2°
C19	C18	C17	120.0°	120.0°
C18	C19	C20	120.0°	120.0°
C19	C18	H15	120.0°	120.0°
C18	C19	H16	120.0°	120.0°
C18	C17	C16	120.5°	120.0°
C18	C17	C22	119.9°	120.0°
C17	C18	H15	120.0°	120.0°
C16	N04	C03	126.9°	126.6°
N04	C16	C17	109.0°	109.5°
N04	C16	H13	109.6°	109.5°
N04	C16	H14	109.6°	109.5°
N04	C03	C04	133.2°	134.5°
N02	C01	O02	120.0°	119.2°
N02	C01	N01	119.8°	121.6°
C19	C20	CL01	120.0°	120.1°
C19	C20	C21	119.9°	119.9°
C20	C19	H16	120.0°	120.0°
C16	C17	C22	119.6°	120.0°
C17	C16	H13	109.6°	109.5°
C17	C16	H14	109.6°	109.5°
C03	C04	N01	120.2°	119.3°
C03	C04	O01	120.4°	120.4°
C17	C22	C21	120.0°	120.0°
C17	C22	H18	120.0°	120.1°
O02	C01	N01	120.2°	119.2°
C01	N01	C04	120.2°	121.0°
C01	N01	C07	119.8°	119.5°
CL01	C20	C21	120.1°	120.0°
C20	C21	C22	120.1°	120.0°
C20	C21	H17	120.0°	120.0°
N01	C04	O01	119.4°	120.3°
C04	N01	C07	120.0°	119.5°
C22	C21	H17	119.9°	120.0°
C21	C22	H18	120.0°	119.9°
N01	C07	C08	111.1°	109.4°
N01	C07	H1	109.1°	109.5°
N01	C07	H2	109.0°	109.5°
C07	C08	C09	110.6°	109.5°
C08	C07	H1	109.0°	109.4°
C08	C07	H2	109.1°	109.5°
C07	C08	H3	109.2°	109.5°
C07	C08	H4	109.2°	109.5°
C08	C09	O04	107.2°	109.5°
C09	C08	H3	109.2°	109.5°
C09	C08	H4	109.2°	109.4°
C08	C09	H5	110.0°	109.5°
C08	C09	H6	110.0°	109.4°
O04	C09	H5	110.0°	109.5°
O04	C09	H6	110.0°	109.5°
C09	O04	H24	109.5°	114.0°
H1	C07	H2	109.5°	109.5°
H3	C08	H4	109.5°	109.5°
H5	C09	H6	109.5°	109.5°
H7	C10	H8	109.5°	109.5°
H7	C10	H9	109.5°	109.5°
H8	C10	H9	109.5°	109.5°
H13	C16	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F02	C29	F01	F03	118.6°	120.0°
F02	C29	F01	O05	119.1°	120.1°
F02	C29	F03	O05	122.2°	120.0°
F02	C29	O05	C14	87.7°	180.0°
C25	C24	C23	H19	180.0°	179.9°
C24	C25	C26	H20	180.0°	180.0°
C25	C24	C23	N06	179.1°	179.7°
C25	C24	C23	C28	1.1°	0.1°
C24	C25	C26	C27	0.2°	0.0°
C24	C25	C26	H21	179.8°	180.0°
C23	C24	C25	C26	0.6°	0.0°
C24	C23	N06	C28	177.8°	179.6°
C24	C23	N06	N05	178.4°	163.7°
C24	C23	C28	C27	1.1°	0.0°
C23	C24	C25	H20	179.4°	180.0°
C24	C23	C28	H23	178.9°	179.9°
C25	C26	C27	H21	180.0°	180.0°
C25	C26	C27	C28	0.2°	0.1°
C26	C25	C24	H19	179.4°	180.0°
C25	C26	C27	H22	179.8°	180.0°
F01	C29	F03	O05	119.6°	120.0°
F01	C29	O05	C14	154.0°	60.0°
C23	N06	N05	C13	4.8°	21.2°
N06	C23	C28	C27	178.8°	179.7°
N06	C23	C24	H19	1.0°	0.4°
N06	C23	C28	H23	1.2°	0.3°
N05	N06	C23	C28	3.8°	15.9°
N06	N05	C13	C14	177.4°	143.2°
N06	N05	C13	C12	2.7°	37.1°
F03	C29	O05	C14	34.1°	60.0°
C29	O05	C14	C13	110.8°	180.0°
C29	O05	C14	C15	71.0°	0.2°
C23	C28	C27	C26	0.7°	0.0°
C23	C28	C27	H23	180.0°	180.0°
C28	C23	C24	H19	178.9°	180.0°
C23	C28	C27	H22	179.3°	179.9°
N05	C13	C14	O05	0.6°	0.2°
N05	C13	C14	C12	179.9°	179.7°
N05	C13	C14	C15	178.8°	179.9°
N05	C13	C12	C11	179.4°	179.8°
N05	C13	C12	H11	0.6°	0.3°
C26	C27	C28	H22	180.0°	179.9°
C27	C26	C25	H20	179.8°	180.0°
C26	C27	C28	H23	179.3°	180.0°
O05	C14	C13	C15	178.2°	179.8°
O05	C14	C13	C12	179.2°	179.9°
O05	C14	C15	C06	179.9°	179.7°
O05	C14	C15	H12	0.0°	0.1°
C28	C27	C26	H21	179.8°	179.9°
C14	C13	C12	C11	0.5°	0.1°
C13	C14	C15	C06	1.8°	0.4°
C14	C13	C12	H11	179.5°	180.0°
C13	C14	C15	H12	178.2°	180.0°
C12	C13	C14	C15	1.1°	0.2°
C13	C12	C11	H11	180.0°	179.9°
C13	C12	C11	C06	0.5°	0.1°
C13	C12	C11	H10	179.5°	180.0°
C14	C15	C06	H12	180.0°	179.6°
C14	C15	C06	C11	1.8°	0.5°
C14	C15	C06	O03	179.4°	179.8°
C12	C11	C06	C15	1.2°	0.3°
C12	C11	C06	H10	180.0°	179.9°
C12	C11	C06	O03	178.8°	179.9°
C15	C06	C11	O03	177.6°	179.7°
C15	C06	O03	C05	98.9°	156.7°
C15	C06	C11	H10	178.8°	179.8°
C11	C06	O03	C05	78.7°	23.5°
C06	C11	C12	H11	179.5°	179.9°
C11	C06	C15	H12	178.1°	179.9°
C06	O03	C05	N03	33.1°	1.1°
C06	O03	C05	N04	145.7°	178.7°
O03	C06	C11	H10	1.2°	0.0°
O03	C06	C15	H12	0.6°	0.2°
O03	C05	N03	N04	179.0°	179.9°
O03	C05	N03	C02	179.4°	179.9°
O03	C05	N04	C16	0.8°	0.1°
O03	C05	N04	C03	179.3°	179.9°
C05	N03	C02	N02	179.8°	180.0°
C05	N03	C02	C03	0.2°	0.1°
N03	C05	N04	C16	179.8°	180.0°
N03	C05	N04	C03	0.3°	0.0°
C02	N03	C05	N04	0.3°	0.1°
N03	C02	N02	C10	0.1°	0.1°
N03	C02	N02	C03	180.0°	179.9°
N03	C02	C03	N04	0.1°	0.0°
N03	C02	N02	C01	179.9°	180.0°
N03	C02	C03	C04	179.8°	179.8°
C05	N04	C03	C02	0.1°	0.0°
C05	N04	C16	C03	179.9°	180.0°
C05	N04	C16	C17	80.1°	89.9°
C05	N04	C03	C04	179.6°	179.8°
C05	N04	C16	H13	39.8°	30.1°
C05	N04	C16	H14	159.9°	150.1°
C10	N02	C02	C01	180.0°	180.0°
C10	N02	C02	C03	179.9°	180.0°
C10	N02	C01	O02	0.0°	0.1°
C10	N02	C01	N01	179.9°	179.7°
N02	C10	H7	H8	120.0°	120.0°
N02	C10	H7	H9	120.0°	120.0°
N02	C10	H8	H9	120.0°	120.0°
N02	C02	C03	N04	179.9°	180.0°
N02	C02	C03	C04	0.2°	0.2°
C02	N02	C01	O02	180.0°	179.9°
C02	N02	C01	N01	0.1°	0.3°
C02	N02	C10	H7	180.0°	90.0°
C02	N02	C10	H8	60.0°	150.0°
C02	N02	C10	H9	60.0°	29.9°
C02	C03	N04	C16	179.9°	180.0°
C02	C03	N04	C04	179.7°	179.8°
C03	C02	N02	C01	0.1°	0.1°
C02	C03	C04	N01	0.1°	0.1°
C02	C03	C04	O01	179.9°	180.0°
C19	C18	C17	H15	180.0°	179.9°
C18	C19	C20	H16	180.0°	179.8°
C19	C18	C17	C16	179.9°	180.0°
C19	C18	C17	C22	0.4°	0.2°
C18	C19	C20	CL01	179.9°	179.9°
C18	C19	C20	C21	0.1°	0.1°
C18	C17	C16	N04	82.4°	89.7°
C17	C18	C19	C20	0.3°	0.1°
C18	C17	C16	C22	179.5°	179.7°
C18	C17	C22	C21	0.3°	0.6°
C18	C17	C16	H13	37.6°	30.3°
C18	C17	C16	H14	157.7°	150.3°
C17	C18	C19	H16	179.7°	179.9°
C18	C17	C22	H18	179.7°	179.7°
N04	C16	C17	H13	119.9°	120.0°
N04	C16	C17	H14	119.9°	120.0°
C16	N04	C03	C04	0.3°	0.2°
N04	C16	C17	C22	97.2°	90.0°
N04	C16	H13	H14	120.2°	120.0°
C03	N04	C16	C17	99.8°	90.0°
N04	C03	C04	N01	179.8°	179.9°
N04	C03	C04	O01	0.2°	0.2°
C03	N04	C16	H13	140.3°	150.0°
C03	N04	C16	H14	20.1°	29.9°
N02	C01	O02	N01	179.9°	179.6°
N02	C01	N01	C04	0.1°	0.3°
N02	C01	N01	C07	179.8°	179.8°
C01	N02	C10	H7	0.0°	90.0°
C01	N02	C10	H8	120.0°	30.0°
C01	N02	C10	H9	120.0°	150.0°
C19	C20	CL01	C21	180.0°	180.0°
C19	C20	C21	C22	0.0°	0.3°
C20	C19	C18	H15	179.7°	180.0°
C19	C20	C21	H17	180.0°	179.9°
C16	C17	C22	C21	179.8°	179.7°
C17	C16	H13	H14	120.2°	120.0°
C16	C17	C18	H15	0.1°	0.0°
C16	C17	C22	H18	0.2°	0.0°
C03	C04	N01	C01	0.1°	0.1°
C03	C04	N01	O01	180.0°	179.9°
C03	C04	N01	C07	179.7°	180.0°
C17	C22	C21	C20	0.1°	0.6°
C17	C22	C21	H18	180.0°	179.7°
C22	C17	C16	H13	142.9°	150.0°
C22	C17	C16	H14	22.7°	30.0°
C22	C17	C18	H15	179.6°	179.7°
C17	C22	C21	H17	179.9°	179.7°
O02	C01	N01	C04	180.0°	180.0°
O02	C01	N01	C07	0.3°	0.2°
C01	N01	C04	C07	179.7°	179.9°
C01	N01	C04	O01	179.9°	179.7°
C01	N01	C07	C08	88.9°	90.0°
C01	N01	C07	H1	150.9°	29.9°
C01	N01	C07	H2	31.4°	150.0°
CL01	C20	C21	C22	180.0°	179.7°
CL01	C20	C19	H16	0.1°	0.1°
CL01	C20	C21	H17	0.0°	0.0°
C20	C21	C22	H17	180.0°	179.7°
C21	C20	C19	H16	179.9°	179.9°
C20	C21	C22	H18	179.9°	179.7°
C04	N01	C07	C08	91.5°	90.1°
C04	N01	C07	H1	28.8°	150.0°
C04	N01	C07	H2	148.3°	29.9°
O01	C04	N01	C07	0.3°	0.1°
N01	C07	C08	H1	120.3°	120.0°
N01	C07	C08	H2	120.2°	120.0°
N01	C07	C08	C09	146.7°	180.0°
N01	C07	H1	H2	119.2°	120.1°
N01	C07	C08	H3	93.1°	60.0°
N01	C07	C08	H4	26.6°	60.0°
C07	C08	C09	H3	120.2°	120.0°
C07	C08	C09	H4	120.2°	120.0°
C07	C08	C09	O04	39.6°	180.0°
C08	C07	H1	H2	119.3°	120.0°
C07	C08	H3	H4	119.5°	120.0°
C07	C08	C09	H5	159.2°	59.9°
C07	C08	C09	H6	80.1°	60.0°
C08	C09	O04	H5	119.7°	120.0°
C08	C09	O04	H6	119.6°	120.0°
C09	C08	C07	H1	26.4°	60.0°
C09	C08	C07	H2	93.0°	60.0°
C09	C08	H3	H4	119.5°	120.0°
C08	C09	H5	H6	121.0°	119.9°
C08	C09	O04	H24	180.0°	180.0°
O04	C09	C08	H3	80.6°	60.0°
O04	C09	C08	H4	159.7°	60.0°
O04	C09	H5	H6	121.0°	120.0°
H1	C07	C08	H3	146.6°	60.0°
H1	C07	C08	H4	93.7°	180.0°
H2	C07	C08	H3	27.2°	180.0°
H2	C07	C08	H4	146.8°	60.0°
H3	C08	C09	H5	39.0°	179.9°
H3	C08	C09	H6	159.7°	60.0°
H4	C08	C09	H5	80.6°	60.0°
H4	C08	C09	H6	40.1°	180.0°
H5	C09	O04	H24	60.3°	60.0°
H6	C09	O04	H24	60.4°	60.0°
H7	C10	H8	H9	120.1°	120.0°
H10	C11	C12	H11	0.5°	0.0°
H15	C18	C19	H16	0.3°	0.1°
H17	C21	C22	H18	0.1°	0.0°
H19	C24	C25	H20	0.6°	0.0°
H20	C25	C26	H21	0.2°	0.0°
H21	C26	C27	H22	0.2°	0.0°
H22	C27	C28	H23	0.7°	0.1°

Release date:	2025-07-09
Definition date:	2024-07-02
Last modified:	2025-07-04
Release status:	REL
Processing site:	PDBE
Derived from:	9FXM