A1IQB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.26Å
C1	O2	sing	1.35Å	1.26Å
C1	C2	sing	1.48Å	1.50Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.48Å	1.47Å
C6	N1	doub	1.31Å	1.32Å	Aromatic
N1	N2	sing	1.40Å	1.39Å	Aromatic
N2	C7	sing	1.35Å	1.41Å
C7	O3	doub	1.21Å	1.21Å
C7	C8	sing	1.48Å	1.49Å
C8	C9	doub	1.40Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.51Å
C14	F1	sing	1.40Å	1.33Å
C14	F2	sing	1.40Å	1.33Å
C14	F3	sing	1.40Å	1.33Å
N2	C15	sing	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.39Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.39Å	1.40Å	Aromatic
C18	CL1	sing	1.74Å	1.75Å
C18	C19	sing	1.38Å	1.37Å	Aromatic
C19	C20	doub	1.40Å	1.40Å	Aromatic
C5	C21	sing	1.40Å	1.41Å	Aromatic
C21	O4	sing	1.36Å	1.36Å
O4	C22	sing	1.43Å	1.44Å
C22	C23	sing	1.51Å	1.50Å
C23	C24	doub	1.38Å	1.39Å	Aromatic
C24	C25	sing	1.38Å	1.39Å	Aromatic
C25	C26	doub	1.38Å	1.38Å	Aromatic
C26	C27	sing	1.38Å	1.38Å	Aromatic
C27	C28	doub	1.38Å	1.39Å	Aromatic
C21	C29	doub	1.38Å	1.38Å	Aromatic
C2	C29	sing	1.40Å	1.39Å	Aromatic
C6	C20	sing	1.47Å	1.43Å	Aromatic
C23	C28	sing	1.38Å	1.39Å	Aromatic
C8	C13	sing	1.40Å	1.40Å	Aromatic
C15	C20	sing	1.41Å	1.40Å	Aromatic
C12	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C24	H12	sing	1.08Å	1.08Å
C22	H11	sing	1.09Å	1.10Å
C22	H10	sing	1.09Å	1.10Å
C25	H13	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
C28	H16	sing	1.08Å	1.08Å
C27	H15	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C26	H14	sing	1.08Å	1.08Å
C29	H17	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
O2	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	124.9°	119.9°
O1	C1	C2	118.3°	120.0°
O2	C1	C2	116.8°	120.0°
C1	O2	H18	109.5°	117.0°
C1	C2	C3	120.5°	120.0°
C1	C2	C29	119.5°	120.0°
C2	C3	C4	119.9°	120.0°
C3	C2	C29	120.0°	120.0°
C2	C3	H1	120.0°	120.0°
C3	C4	C5	120.8°	120.2°
C3	C4	H2	119.6°	119.9°
C4	C3	H1	120.0°	120.0°
C4	C5	C6	119.7°	120.0°
C4	C5	C21	118.9°	119.9°
C5	C4	H2	119.6°	120.0°
C5	C6	N1	120.5°	126.2°
C6	C5	C21	121.2°	120.0°
C5	C6	C20	129.8°	126.2°
C6	N1	N2	107.6°	110.0°
N1	C6	C20	109.6°	107.6°
N1	N2	C7	120.8°	125.4°
N1	N2	C15	110.5°	109.2°
N2	C7	O3	118.5°	120.0°
N2	C7	C8	119.9°	120.0°
C7	N2	C15	128.8°	125.4°
O3	C7	C8	121.6°	120.0°
C7	C8	C9	116.9°	120.2°
C7	C8	C13	123.8°	120.2°
C8	C9	C10	120.5°	119.9°
C9	C8	C13	119.3°	119.7°
C8	C9	H3	119.8°	120.0°
C9	C10	C11	120.3°	120.2°
C9	C10	H4	119.9°	119.9°
C10	C9	H3	119.8°	120.1°
C10	C11	C12	119.9°	120.2°
C10	C11	H5	120.0°	119.8°
C11	C10	H4	119.8°	119.9°
C11	C12	C13	120.9°	120.2°
C11	C12	H6	119.6°	119.9°
C12	C11	H5	120.0°	119.9°
C12	C13	C14	118.3°	120.1°
C12	C13	C8	119.1°	119.9°
C13	C12	H6	119.5°	119.9°
C13	C14	F1	112.8°	109.5°
C13	C14	F2	113.0°	109.5°
C13	C14	F3	113.1°	109.5°
C14	C13	C8	122.7°	120.1°
F1	C14	F2	104.3°	109.5°
F1	C14	F3	106.9°	109.5°
F2	C14	F3	106.0°	109.5°
N2	C15	C16	133.2°	133.6°
N2	C15	C20	105.2°	106.8°
C15	C16	C17	118.1°	119.9°
C16	C15	C20	121.6°	119.6°
C15	C16	H7	120.9°	120.0°
C16	C17	C18	119.9°	120.6°
C17	C16	H7	120.9°	120.1°
C16	C17	H8	120.0°	119.7°
C17	C18	CL1	119.5°	119.8°
C17	C18	C19	122.7°	120.4°
C18	C17	H8	120.0°	119.7°
CL1	C18	C19	117.8°	119.8°
C18	C19	C20	117.9°	119.6°
C18	C19	H9	121.1°	120.2°
C19	C20	C6	133.2°	133.8°
C19	C20	C15	119.7°	119.9°
C20	C19	H9	121.1°	120.1°
C5	C21	O4	118.1°	120.0°
C5	C21	C29	120.0°	119.9°
C21	O4	C22	119.1°	117.0°
O4	C21	C29	121.8°	120.1°
O4	C22	C23	109.5°	109.5°
O4	C22	H11	109.5°	109.4°
O4	C22	H10	109.5°	109.4°
C22	C23	C24	119.8°	120.0°
C22	C23	C28	121.4°	120.0°
C23	C22	H11	109.5°	109.5°
C23	C22	H10	109.5°	109.5°
C23	C24	C25	120.8°	120.0°
C24	C23	C28	118.8°	120.0°
C23	C24	H12	119.6°	120.0°
C24	C25	C26	119.9°	120.0°
C25	C24	H12	119.6°	120.0°
C24	C25	H13	120.0°	120.0°
C25	C26	C27	119.8°	120.0°
C26	C25	H13	120.1°	120.0°
C25	C26	H14	120.1°	120.0°
C26	C27	C28	120.5°	120.0°
C26	C27	H15	119.8°	120.1°
C27	C26	H14	120.1°	119.9°
C27	C28	C23	120.2°	120.0°
C27	C28	H16	119.9°	120.0°
C28	C27	H15	119.7°	120.0°
C21	C29	C2	120.3°	120.0°
C21	C29	H17	119.8°	120.0°
C2	C29	H17	119.9°	120.0°
C6	C20	C15	107.1°	106.3°
C23	C28	H16	119.9°	120.0°
H11	C22	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	C2	178.9°	179.9°
O1	C1	C2	C3	7.2°	180.0°
O1	C1	C2	C29	172.4°	0.2°
O1	C1	O2	H18	0.0°	0.1°
O2	C1	C2	C3	173.8°	0.0°
O2	C1	C2	C29	6.6°	179.7°
C1	C2	C3	C29	179.6°	179.7°
C1	C2	C3	C4	179.5°	180.0°
C1	C2	C29	C21	179.6°	179.7°
C1	C2	C3	H1	0.5°	0.2°
C1	C2	C29	H17	0.5°	0.0°
C2	C1	O2	H18	178.9°	180.0°
C2	C3	C4	H1	180.0°	179.7°
C2	C3	C4	C5	1.7°	0.0°
C3	C2	C29	C21	0.1°	0.6°
C2	C3	C4	H2	178.3°	180.0°
C3	C2	C29	H17	179.9°	179.7°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	177.8°	180.0°
C3	C4	C5	C21	3.3°	0.1°
C4	C3	C2	C29	0.1°	0.3°
C4	C5	C6	C21	174.4°	179.9°
C4	C5	C6	N1	44.1°	131.0°
C4	C5	C21	O4	179.5°	180.0°
C4	C5	C21	C29	3.2°	0.4°
C4	C5	C6	C20	131.3°	50.1°
C5	C4	C3	H1	178.3°	179.8°
C5	C6	N1	C20	176.2°	179.0°
C5	C6	N1	N2	177.5°	180.0°
C5	C6	C20	C19	3.5°	0.0°
C6	C5	C21	O4	6.1°	0.1°
C6	C5	C21	C29	177.6°	179.7°
C5	C6	C20	C15	177.4°	180.0°
C6	C5	C4	H2	2.2°	0.0°
C6	N1	N2	C7	178.9°	179.3°
C6	N1	N2	C15	0.5°	0.6°
N1	C6	C20	C19	179.3°	179.1°
N1	C6	C5	C21	141.6°	49.0°
N1	C6	C20	C15	1.6°	1.0°
N1	N2	C7	C15	179.3°	179.9°
N1	N2	C7	O3	162.8°	174.7°
N1	N2	C7	C8	18.3°	5.2°
N1	N2	C15	C16	179.2°	180.0°
N2	N1	C6	C20	1.3°	1.0°
N1	N2	C15	C20	0.5°	0.1°
N2	C7	O3	C8	178.9°	180.0°
N2	C7	C8	C9	48.4°	6.0°
C7	N2	C15	C16	1.5°	0.1°
N2	C7	C8	C13	134.2°	173.9°
C7	N2	C15	C20	179.8°	179.9°
O3	C7	C8	C9	130.5°	173.9°
O3	C7	N2	C15	16.5°	5.4°
O3	C7	C8	C13	47.0°	6.2°
C7	C8	C9	C13	177.6°	179.9°
C7	C8	C9	C10	178.8°	180.0°
C7	C8	C13	C12	178.1°	179.8°
C7	C8	C13	C14	1.4°	0.1°
C8	C7	N2	C15	162.4°	174.6°
C7	C8	C9	H3	1.2°	0.1°
C8	C9	C10	H3	180.0°	179.9°
C8	C9	C10	C11	1.0°	0.2°
C9	C8	C13	C12	0.7°	0.3°
C9	C8	C13	C14	178.8°	180.0°
C8	C9	C10	H4	179.0°	180.0°
C9	C10	C11	H4	180.0°	179.8°
C9	C10	C11	C12	0.3°	0.2°
C10	C9	C8	C13	1.2°	0.1°
C9	C10	C11	H5	179.7°	179.7°
C10	C11	C12	H5	180.0°	180.0°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H6	179.7°	180.0°
C11	C10	C9	H3	179.0°	179.7°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C14	179.5°	180.0°
C11	C12	C13	C8	0.0°	0.3°
C12	C11	C10	H4	179.7°	180.0°
C12	C13	C14	C8	179.5°	179.7°
C12	C13	C14	F1	94.8°	0.0°
C12	C13	C14	F2	23.3°	120.0°
C12	C13	C14	F3	143.6°	120.0°
C13	C12	C11	H5	179.8°	180.0°
C13	C14	F1	F2	123.0°	120.0°
C13	C14	F1	F3	125.0°	120.0°
C13	C14	F2	F3	124.4°	120.0°
C14	C13	C12	H6	0.5°	0.0°
F1	C14	F2	F3	112.7°	120.0°
F1	C14	C13	C8	84.7°	179.7°
F2	C14	C13	C8	157.2°	60.3°
F3	C14	C13	C8	36.9°	59.7°
N2	C15	C16	C20	178.6°	179.9°
N2	C15	C16	C17	178.3°	179.9°
N2	C15	C20	C19	179.6°	179.4°
N2	C15	C20	C6	1.2°	0.6°
N2	C15	C16	H7	1.8°	0.3°
C15	C16	C17	H7	180.0°	179.8°
C15	C16	C17	C18	1.2°	0.3°
C16	C15	C20	C19	0.7°	0.5°
C16	C15	C20	C6	179.9°	179.4°
C15	C16	C17	H8	178.8°	179.8°
C16	C17	C18	H8	180.0°	180.0°
C16	C17	C18	CL1	178.9°	180.0°
C16	C17	C18	C19	1.2°	0.0°
C17	C16	C15	C20	0.3°	0.0°
C17	C18	CL1	C19	179.9°	180.0°
C17	C18	C19	C20	0.3°	0.5°
C18	C17	C16	H7	178.8°	180.0°
C17	C18	C19	H9	179.8°	179.7°
CL1	C18	C19	C20	179.8°	179.5°
CL1	C18	C17	H8	1.2°	0.0°
CL1	C18	C19	H9	0.2°	0.3°
C18	C19	C20	H9	180.0°	179.2°
C18	C19	C20	C6	179.7°	179.2°
C18	C19	C20	C15	0.7°	0.8°
C19	C18	C17	H8	178.7°	180.0°
C19	C20	C6	C15	179.1°	179.9°
C5	C21	O4	C29	176.2°	179.7°
C5	C21	O4	C22	170.0°	174.7°
C5	C21	C29	C2	1.6°	0.6°
C21	C5	C6	C20	43.0°	129.8°
C21	C5	C4	H2	176.7°	180.0°
C5	C21	C29	H17	178.3°	179.7°
C21	O4	C22	C23	154.0°	175.2°
O4	C21	C29	C2	177.8°	179.7°
C21	O4	C22	H11	86.0°	64.8°
C21	O4	C22	H10	34.1°	55.3°
O4	C21	C29	H17	2.2°	0.1°
O4	C22	C23	H11	120.0°	120.0°
O4	C22	C23	H10	120.0°	120.0°
O4	C22	C23	C24	87.4°	85.0°
C22	O4	C21	C29	13.8°	5.0°
O4	C22	C23	C28	91.8°	95.0°
O4	C22	H11	H10	120.0°	120.0°
C22	C23	C24	C28	179.2°	180.0°
C22	C23	C24	C25	179.9°	180.0°
C22	C23	C28	C27	179.7°	179.4°
C22	C23	C24	H12	0.2°	0.2°
C23	C22	H11	H10	120.0°	120.0°
C22	C23	C28	H16	0.3°	0.3°
C23	C24	C25	H12	180.0°	179.8°
C23	C24	C25	C26	0.4°	0.2°
C24	C23	C28	C27	0.5°	0.6°
C24	C23	C22	H11	152.6°	155.0°
C24	C23	C22	H10	32.6°	34.9°
C23	C24	C25	H13	179.6°	179.7°
C24	C23	C28	H16	179.5°	179.7°
C24	C25	C26	H13	180.0°	180.0°
C24	C25	C26	C27	0.2°	0.1°
C25	C24	C23	C28	0.7°	0.0°
C24	C25	C26	H14	179.8°	180.0°
C25	C26	C27	H14	180.0°	179.9°
C25	C26	C27	C28	0.3°	0.6°
C26	C25	C24	H12	179.7°	180.0°
C25	C26	C27	H15	179.7°	179.5°
C26	C27	C28	H15	180.0°	179.9°
C26	C27	C28	C23	0.0°	0.9°
C27	C26	C25	H13	179.9°	179.9°
C26	C27	C28	H16	180.0°	180.0°
C27	C28	C23	H16	180.0°	179.1°
C28	C27	C26	H14	179.6°	179.5°
C21	C29	C2	H17	180.0°	179.7°
C29	C2	C3	H1	179.9°	180.0°
C6	C20	C19	H9	0.3°	0.0°
C28	C23	C24	H12	179.3°	179.8°
C28	C23	C22	H11	28.2°	25.0°
C28	C23	C22	H10	148.2°	145.1°
C23	C28	C27	H15	180.0°	179.2°
C8	C13	C12	H6	180.0°	179.7°
C13	C8	C9	H3	178.8°	180.0°
C20	C15	C16	H7	179.7°	179.8°
C15	C20	C19	H9	179.3°	179.9°
H6	C12	C11	H5	0.2°	0.0°
H7	C16	C17	H8	1.3°	0.0°
H12	C24	C25	H13	0.3°	0.0°
H13	C25	C26	H14	0.2°	0.1°
H5	C11	C10	H4	0.3°	0.0°
H2	C4	C3	H1	1.8°	0.3°
H16	C28	C27	H15	0.0°	0.1°
H15	C27	C26	H14	0.3°	0.4°
H4	C10	C9	H3	1.0°	0.1°

Release date:	2025-10-08
Definition date:	2024-09-30
Last modified:	2025-10-03
Release status:	REL
Processing site:	PDBE
Derived from:	9GWS