A1EI4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	doub	1.38Å	0.00Å	Aromatic
C11	C10	sing	1.38Å	0.00Å	Aromatic
C12	C13	sing	1.38Å	0.00Å	Aromatic
C10	C9	doub	1.39Å	0.00Å	Aromatic
C13	C14	doub	1.39Å	0.00Å	Aromatic
C6	C5	doub	1.35Å	0.00Å
C6	C7	sing	1.41Å	0.00Å
C9	C14	sing	1.41Å	0.00Å	Aromatic
C9	C8	sing	1.47Å	0.00Å
C5	C4	sing	1.46Å	0.00Å
C1	N2	sing	1.47Å	0.00Å
C14	C15	sing	1.48Å	0.00Å
C7	C8	doub	1.41Å	0.00Å
C7	C28	sing	1.46Å	0.00Å
C8	C18	sing	1.47Å	0.00Å
C4	N2	doub	1.33Å	0.00Å
C4	C29	sing	1.41Å	0.00Å
N2	C3	sing	1.46Å	0.00Å
C28	C29	doub	1.36Å	0.00Å
C28	O27	sing	1.35Å	0.00Å
C15	O17	doub	1.22Å	0.00Å
C15	O16	sing	1.35Å	0.00Å
C18	C19	doub	1.40Å	0.00Å	Aromatic
C18	C26	sing	1.41Å	0.00Å	Aromatic
C19	C20	sing	1.36Å	0.00Å	Aromatic
O27	C26	sing	1.35Å	0.00Å
C26	C25	doub	1.39Å	0.00Å	Aromatic
C20	C21	doub	1.40Å	0.00Å	Aromatic
C25	C21	sing	1.39Å	0.00Å	Aromatic
C21	N22	sing	1.39Å	0.00Å
N22	C24	sing	1.47Å	0.00Å
N22	C23	sing	1.47Å	0.00Å
C1	H1	sing	1.09Å	0.00Å
C1	H2	sing	1.09Å	0.00Å
C1	H3	sing	1.09Å	0.00Å
C3	H4	sing	1.09Å	0.00Å
C3	H5	sing	1.09Å	0.00Å
C3	H6	sing	1.09Å	0.00Å
C5	H7	sing	1.08Å	0.00Å
C6	H8	sing	1.08Å	0.00Å
C10	H9	sing	1.08Å	0.00Å
C11	H10	sing	1.08Å	0.00Å
C12	H11	sing	1.08Å	0.00Å
C13	H12	sing	1.08Å	0.00Å
C19	H13	sing	1.08Å	0.00Å
C20	H14	sing	1.08Å	0.00Å
C23	H15	sing	1.09Å	0.00Å
C23	H16	sing	1.09Å	0.00Å
C23	H17	sing	1.09Å	0.00Å
C24	H18	sing	1.09Å	0.00Å
C24	H19	sing	1.09Å	0.00Å
C24	H20	sing	1.09Å	0.00Å
C25	H21	sing	1.08Å	0.00Å
C29	H22	sing	1.08Å	0.00Å
O16	H23	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	90.0°	120.4°
C11	C12	C13	90.0°	120.5°
C12	C11	H10	90.0°	119.7°
C11	C12	H11	90.0°	119.8°
C11	C10	C9	90.0°	120.0°
C11	C10	H9	90.0°	120.0°
C10	C11	H10	90.0°	119.8°
C12	C13	C14	90.0°	120.0°
C13	C12	H11	90.0°	119.8°
C12	C13	H12	90.0°	120.0°
C10	C9	C14	90.0°	119.5°
C10	C9	C8	90.0°	120.3°
C9	C10	H9	90.0°	120.0°
C13	C14	C9	90.0°	119.6°
C13	C14	C15	90.0°	120.2°
C14	C13	H12	90.0°	120.0°
C5	C6	C7	90.0°	119.9°
C6	C5	C4	90.0°	120.0°
C6	C5	H7	90.0°	120.0°
C5	C6	H8	90.0°	120.0°
C6	C7	C8	90.0°	120.6°
C6	C7	C28	90.0°	120.4°
C7	C6	H8	90.0°	120.0°
C14	C9	C8	90.0°	120.2°
C9	C14	C15	90.0°	120.2°
C9	C8	C7	90.0°	121.1°
C9	C8	C18	90.0°	121.1°
C5	C4	N2	90.0°	119.9°
C5	C4	C29	90.0°	120.2°
C4	C5	H7	90.0°	120.0°
C1	N2	C4	90.0°	120.0°
C1	N2	C3	90.0°	120.0°
N2	C1	H1	90.0°	109.5°
N2	C1	H2	90.0°	109.4°
N2	C1	H3	90.0°	109.5°
C14	C15	O17	90.0°	120.0°
C14	C15	O16	90.0°	120.0°
C8	C7	C28	90.0°	118.9°
C7	C8	C18	90.0°	117.7°
C7	C28	C29	90.0°	119.5°
C7	C28	O27	90.0°	120.5°
C8	C18	C19	90.0°	120.4°
C8	C18	C26	90.0°	119.5°
N2	C4	C29	90.0°	119.9°
C4	N2	C3	90.0°	120.0°
C4	C29	C28	90.0°	119.9°
C4	C29	H22	90.0°	120.0°
N2	C3	H4	90.0°	109.5°
N2	C3	H5	90.0°	109.4°
N2	C3	H6	90.0°	109.5°
C29	C28	O27	90.0°	120.0°
C28	C29	H22	90.0°	120.0°
C28	O27	C26	90.0°	122.3°
O17	C15	O16	90.0°	120.0°
C15	O16	H23	90.0°	117.0°
C19	C18	C26	90.0°	120.1°
C18	C19	C20	90.0°	119.9°
C18	C19	H13	90.0°	120.1°
C18	C26	O27	90.0°	121.0°
C18	C26	C25	90.0°	119.3°
C19	C20	C21	90.0°	120.3°
C20	C19	H13	90.0°	120.0°
C19	C20	H14	90.0°	119.8°
O27	C26	C25	90.0°	119.7°
C26	C25	C21	90.0°	119.9°
C26	C25	H21	90.0°	120.0°
C20	C21	C25	90.0°	120.5°
C20	C21	N22	90.0°	119.7°
C21	C20	H14	90.0°	119.8°
C25	C21	N22	90.0°	119.7°
C21	C25	H21	90.0°	120.1°
C21	N22	C24	90.0°	120.0°
C21	N22	C23	90.0°	120.0°
C24	N22	C23	90.0°	120.0°
N22	C24	H18	90.0°	109.5°
N22	C24	H19	90.0°	109.5°
N22	C24	H20	90.0°	109.5°
N22	C23	H15	90.0°	109.5°
N22	C23	H16	90.0°	109.5°
N22	C23	H17	90.0°	109.5°
H1	C1	H2	90.0°	109.5°
H1	C1	H3	90.0°	109.5°
H2	C1	H3	90.0°	109.5°
H4	C3	H5	90.0°	109.5°
H4	C3	H6	90.0°	109.5°
H5	C3	H6	90.0°	109.5°
H15	C23	H16	90.0°	109.4°
H15	C23	H17	90.0°	109.5°
H16	C23	H17	90.0°	109.5°
H18	C24	H19	90.0°	109.5°
H18	C24	H20	90.0°	109.5°
H19	C24	H20	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H10	90.0°	179.9°
C11	C12	C13	H11	90.0°	180.0°
C12	C11	C10	C9	90.0°	0.1°
C11	C12	C13	C14	90.0°	0.1°
C12	C11	C10	H9	90.0°	179.7°
C11	C12	C13	H12	90.0°	180.0°
C10	C11	C12	C13	90.0°	0.0°
C11	C10	C9	H9	90.0°	179.6°
C11	C10	C9	C14	90.0°	0.1°
C11	C10	C9	C8	90.0°	179.7°
C10	C11	C12	H11	90.0°	179.9°
C12	C13	C14	H12	90.0°	179.9°
C12	C13	C14	C9	90.0°	0.1°
C12	C13	C14	C15	90.0°	180.0°
C13	C12	C11	H10	90.0°	179.9°
C10	C9	C14	C13	90.0°	0.0°
C10	C9	C14	C8	90.0°	179.7°
C10	C9	C14	C15	90.0°	179.9°
C10	C9	C8	C7	90.0°	75.0°
C10	C9	C8	C18	90.0°	105.0°
C9	C10	C11	H10	90.0°	180.0°
C13	C14	C9	C15	90.0°	179.9°
C13	C14	C9	C8	90.0°	179.8°
C13	C14	C15	O17	90.0°	180.0°
C13	C14	C15	O16	90.0°	0.0°
C14	C13	C12	H11	90.0°	180.0°
C5	C6	C7	H8	90.0°	180.0°
C6	C5	C4	H7	90.0°	179.9°
C5	C6	C7	C8	90.0°	180.0°
C5	C6	C7	C28	90.0°	0.0°
C6	C5	C4	N2	90.0°	180.0°
C6	C5	C4	C29	90.0°	0.3°
C6	C7	C8	C9	90.0°	0.0°
C7	C6	C5	C4	90.0°	0.1°
C6	C7	C8	C28	90.0°	180.0°
C6	C7	C8	C18	90.0°	180.0°
C6	C7	C28	C29	90.0°	0.3°
C6	C7	C28	O27	90.0°	180.0°
C7	C6	C5	H7	90.0°	180.0°
C14	C9	C8	C7	90.0°	105.3°
C14	C9	C8	C18	90.0°	74.7°
C9	C14	C15	O17	90.0°	0.1°
C9	C14	C15	O16	90.0°	179.9°
C14	C9	C10	H9	90.0°	179.7°
C9	C14	C13	H12	90.0°	180.0°
C8	C9	C14	C15	90.0°	0.3°
C9	C8	C7	C18	90.0°	180.0°
C9	C8	C7	C28	90.0°	180.0°
C9	C8	C18	C19	90.0°	0.0°
C9	C8	C18	C26	90.0°	180.0°
C8	C9	C10	H9	90.0°	0.0°
C5	C4	N2	C1	90.0°	179.7°
C5	C4	N2	C29	90.0°	179.7°
C5	C4	N2	C3	90.0°	0.3°
C5	C4	C29	C28	90.0°	0.6°
C4	C5	C6	H8	90.0°	180.0°
C5	C4	C29	H22	90.0°	179.7°
C1	N2	C4	C3	90.0°	180.0°
C1	N2	C4	C29	90.0°	0.0°
N2	C1	H1	H2	90.0°	120.0°
N2	C1	H1	H3	90.0°	120.0°
N2	C1	H2	H3	90.0°	120.0°
C1	N2	C3	H4	90.0°	90.0°
C1	N2	C3	H5	90.0°	150.0°
C1	N2	C3	H6	90.0°	30.0°
C14	C15	O17	O16	90.0°	180.0°
C15	C14	C13	H12	90.0°	0.1°
C14	C15	O16	H23	90.0°	180.0°
C8	C7	C28	C29	90.0°	179.8°
C8	C7	C28	O27	90.0°	0.0°
C7	C8	C18	C19	90.0°	180.0°
C7	C8	C18	C26	90.0°	0.0°
C8	C7	C6	H8	90.0°	0.0°
C28	C7	C8	C18	90.0°	0.0°
C7	C28	C29	C4	90.0°	0.5°
C7	C28	C29	O27	90.0°	179.7°
C7	C28	O27	C26	90.0°	0.0°
C28	C7	C6	H8	90.0°	180.0°
C7	C28	C29	H22	90.0°	179.7°
C8	C18	C19	C26	90.0°	180.0°
C8	C18	C19	C20	90.0°	179.9°
C8	C18	C26	O27	90.0°	0.0°
C8	C18	C26	C25	90.0°	179.9°
C8	C18	C19	H13	90.0°	0.0°
N2	C4	C29	C28	90.0°	179.7°
C4	N2	C1	H1	90.0°	90.0°
C4	N2	C1	H2	90.0°	150.0°
C4	N2	C1	H3	90.0°	30.0°
C4	N2	C3	H4	90.0°	90.0°
C4	N2	C3	H5	90.0°	30.0°
C4	N2	C3	H6	90.0°	150.0°
N2	C4	C5	H7	90.0°	0.0°
N2	C4	C29	H22	90.0°	0.1°
C29	C4	N2	C3	90.0°	180.0°
C4	C29	C28	H22	90.0°	179.8°
C4	C29	C28	O27	90.0°	179.7°
C29	C4	C5	H7	90.0°	179.8°
C3	N2	C1	H1	90.0°	90.0°
C3	N2	C1	H2	90.0°	30.0°
C3	N2	C1	H3	90.0°	150.0°
N2	C3	H4	H5	90.0°	120.0°
N2	C3	H4	H6	90.0°	120.0°
N2	C3	H5	H6	90.0°	120.0°
C29	C28	O27	C26	90.0°	179.8°
C28	O27	C26	C18	90.0°	0.0°
C28	O27	C26	C25	90.0°	179.9°
O27	C28	C29	H22	90.0°	0.1°
O17	C15	O16	H23	90.0°	0.0°
C18	C19	C20	H13	90.0°	179.9°
C19	C18	C26	O27	90.0°	180.0°
C19	C18	C26	C25	90.0°	0.1°
C18	C19	C20	C21	90.0°	0.0°
C18	C19	C20	H14	90.0°	179.9°
C26	C18	C19	C20	90.0°	0.1°
C18	C26	O27	C25	90.0°	179.9°
C18	C26	C25	C21	90.0°	0.1°
C26	C18	C19	H13	90.0°	180.0°
C18	C26	C25	H21	90.0°	179.9°
C19	C20	C21	H14	90.0°	180.0°
C19	C20	C21	C25	90.0°	0.0°
C19	C20	C21	N22	90.0°	180.0°
O27	C26	C25	C21	90.0°	179.9°
O27	C26	C25	H21	90.0°	0.1°
C26	C25	C21	C20	90.0°	0.0°
C26	C25	C21	H21	90.0°	180.0°
C26	C25	C21	N22	90.0°	180.0°
C20	C21	C25	N22	90.0°	180.0°
C20	C21	N22	C24	90.0°	5.8°
C20	C21	N22	C23	90.0°	174.2°
C21	C20	C19	H13	90.0°	179.9°
C20	C21	C25	H21	90.0°	180.0°
C25	C21	N22	C24	90.0°	174.2°
C25	C21	N22	C23	90.0°	5.8°
C25	C21	C20	H14	90.0°	180.0°
C21	N22	C24	C23	90.0°	180.0°
N22	C21	C20	H14	90.0°	0.0°
C21	N22	C23	H15	90.0°	90.1°
C21	N22	C23	H16	90.0°	150.0°
C21	N22	C23	H17	90.0°	30.0°
C21	N22	C24	H18	90.0°	5.0°
C21	N22	C24	H19	90.0°	125.1°
C21	N22	C24	H20	90.0°	114.9°
N22	C21	C25	H21	90.0°	0.0°
C24	N22	C23	H15	90.0°	90.0°
C24	N22	C23	H16	90.0°	29.9°
C24	N22	C23	H17	90.0°	150.0°
N22	C24	H18	H19	90.0°	120.0°
N22	C24	H18	H20	90.0°	120.0°
N22	C24	H19	H20	90.0°	120.0°
N22	C23	H15	H16	90.0°	119.9°
N22	C23	H15	H17	90.0°	120.0°
N22	C23	H16	H17	90.0°	120.0°
C23	N22	C24	H18	90.0°	174.9°
C23	N22	C24	H19	90.0°	54.9°
C23	N22	C24	H20	90.0°	65.1°
H1	C1	H2	H3	90.0°	120.0°
H4	C3	H5	H6	90.0°	120.0°
H7	C5	C6	H8	90.0°	0.1°
H9	C10	C11	H10	90.0°	0.4°
H10	C11	C12	H11	90.0°	0.0°
H11	C12	C13	H12	90.0°	0.0°
H13	C19	C20	H14	90.0°	0.0°
H15	C23	H16	H17	90.0°	120.0°
H18	C24	H19	H20	90.0°	120.0°

Release date:	2025-07-30
Definition date:	2025-01-08
Last modified:	2025-07-25
Release status:	REL
Processing site:	PDBC