A1IEV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C19	sing	0.00Å	1.53Å
C16	C15	doub	0.00Å	1.38Å	Aromatic
C16	C17	sing	0.00Å	1.39Å	Aromatic
C15	C14	sing	0.00Å	1.38Å	Aromatic
C19	C21	sing	0.00Å	1.54Å
C19	C17	sing	0.00Å	1.52Å
C19	C24	sing	0.00Å	1.54Å
C21	C22	sing	0.00Å	1.51Å
C17	C18	doub	0.00Å	1.39Å	Aromatic
C14	C13	doub	0.00Å	1.38Å	Aromatic
C24	C23	sing	0.00Å	1.51Å
C	C1	sing	0.00Å	1.53Å
C18	C13	sing	0.00Å	1.39Å	Aromatic
C13	N2	sing	0.00Å	1.44Å
C22	N4	sing	0.00Å	1.47Å
O	C8	doub	0.00Å	1.22Å
N2	C8	sing	0.00Å	1.38Å
N2	N3	sing	0.00Å	1.39Å
C23	N4	sing	0.00Å	1.33Å
C23	O1	doub	0.00Å	1.23Å
C8	N1	sing	0.00Å	1.39Å
C1	C2	sing	0.00Å	1.52Å
C1	C25	sing	0.00Å	1.54Å
C2	C3	sing	0.00Å	1.53Å
N3	C9	sing	0.00Å	1.31Å
C25	N	sing	0.00Å	1.48Å
N1	C9	doub	0.00Å	1.38Å	Aromatic
N1	C7	sing	0.00Å	1.39Å	Aromatic
F	C12	sing	0.00Å	1.32Å
C9	C10	sing	0.00Å	1.43Å	Aromatic
C7	C6	doub	0.00Å	1.35Å	Aromatic
C3	C4	sing	0.00Å	1.53Å
C10	C12	sing	0.00Å	1.48Å
C10	C11	doub	0.00Å	1.35Å	Aromatic
C12	F1	sing	0.00Å	1.34Å
C12	F2	sing	0.00Å	1.33Å
N	C4	sing	0.00Å	1.47Å
N	C5	sing	0.00Å	1.47Å
C6	C11	sing	0.00Å	1.43Å	Aromatic
C6	C5	sing	0.00Å	1.51Å
C1	H1	sing	0.00Å	1.10Å
C2	H2	sing	0.00Å	1.10Å
C2	H3	sing	0.00Å	1.10Å
C3	H4	sing	0.00Å	1.10Å
C3	H5	sing	0.00Å	1.10Å
C7	H6	sing	0.00Å	1.08Å
C11	H7	sing	0.00Å	1.08Å
C14	H8	sing	0.00Å	1.08Å
C15	H9	sing	0.00Å	1.08Å
C16	H10	sing	0.00Å	1.08Å
C20	H11	sing	0.00Å	1.10Å
C20	H12	sing	0.00Å	1.10Å
C20	H13	sing	0.00Å	1.10Å
C21	H14	sing	0.00Å	1.10Å
C21	H15	sing	0.00Å	1.10Å
C22	H16	sing	0.00Å	1.10Å
C22	H17	sing	0.00Å	1.10Å
C24	H18	sing	0.00Å	1.10Å
C24	H19	sing	0.00Å	1.10Å
N4	H20	sing	0.00Å	1.00Å
C18	H21	sing	0.00Å	1.08Å
N3	H22	sing	0.00Å	1.00Å
C5	H23	sing	0.00Å	1.10Å
C5	H24	sing	0.00Å	1.10Å
C4	H26	sing	0.00Å	1.10Å
C4	H27	sing	0.00Å	1.10Å
C25	H28	sing	0.00Å	1.10Å
C25	H29	sing	0.00Å	1.10Å
C	H30	sing	0.00Å	1.10Å
C	H31	sing	0.00Å	1.10Å
C	H32	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C19	C21	108.6°	90.0°
C20	C19	C17	106.3°	90.0°
C20	C19	C24	110.1°	90.0°
C19	C20	H11	109.5°	90.0°
C19	C20	H12	109.5°	90.0°
C19	C20	H13	109.5°	90.0°
C15	C16	C17	120.7°	90.0°
C16	C15	C14	120.4°	90.0°
C16	C15	H9	119.8°	90.0°
C15	C16	H10	119.6°	90.0°
C16	C17	C19	119.9°	90.0°
C16	C17	C18	118.7°	90.0°
C17	C16	H10	119.6°	90.0°
C15	C14	C13	119.8°	90.0°
C15	C14	H8	120.1°	90.0°
C14	C15	H9	119.8°	90.0°
C21	C19	C17	111.7°	90.0°
C21	C19	C24	108.1°	90.0°
C19	C21	C22	111.2°	90.0°
C19	C21	H14	109.0°	90.0°
C19	C21	H15	109.0°	90.0°
C17	C19	C24	112.0°	90.0°
C19	C17	C18	121.4°	90.0°
C19	C24	C23	115.7°	90.0°
C19	C24	H18	107.9°	90.0°
C19	C24	H19	107.9°	90.0°
C21	C22	N4	110.8°	90.0°
C22	C21	H14	109.1°	90.0°
C22	C21	H15	109.0°	90.0°
C21	C22	H16	109.2°	90.0°
C21	C22	H17	109.1°	90.0°
C17	C18	C13	120.4°	90.0°
C17	C18	H21	119.8°	90.0°
C14	C13	C18	120.0°	90.0°
C14	C13	N2	119.6°	90.0°
C13	C14	H8	120.1°	90.0°
C24	C23	N4	118.1°	90.0°
C24	C23	O1	120.6°	90.0°
C23	C24	H18	107.9°	90.0°
C23	C24	H19	107.9°	90.0°
C	C1	C2	112.2°	90.0°
C	C1	C25	111.3°	90.0°
C	C1	H1	108.1°	90.0°
C1	C	H30	109.5°	90.0°
C1	C	H31	109.4°	90.0°
C1	C	H32	109.4°	90.0°
C18	C13	N2	120.4°	90.0°
C13	C18	H21	119.8°	90.0°
C13	N2	C8	128.8°	90.0°
C13	N2	N3	119.0°	90.0°
C22	N4	C23	127.1°	90.0°
N4	C22	H16	109.1°	90.0°
N4	C22	H17	109.1°	90.0°
C22	N4	H20	116.4°	90.0°
O	C8	N2	129.7°	90.0°
O	C8	N1	127.0°	90.0°
C8	N2	N3	112.2°	90.0°
N2	C8	N1	103.3°	90.0°
N2	N3	C9	105.1°	90.0°
N2	N3	H22	127.5°	90.0°
N4	C23	O1	121.3°	90.0°
C23	N4	H20	116.4°	90.0°
C8	N1	C9	108.7°	90.0°
C8	N1	C7	128.7°	90.0°
C2	C1	C25	109.0°	90.0°
C1	C2	C3	112.0°	90.0°
C2	C1	H1	108.2°	90.0°
C1	C2	H2	108.9°	90.0°
C1	C2	H3	108.8°	90.0°
C1	C25	N	113.1°	90.0°
C25	C1	H1	108.0°	90.0°
C1	C25	H28	108.5°	90.0°
C1	C25	H29	108.5°	90.0°
C2	C3	C4	111.4°	90.0°
C3	C2	H2	108.8°	90.0°
C3	C2	H3	108.8°	90.0°
C2	C3	H4	109.0°	90.0°
C2	C3	H5	109.0°	90.0°
N3	C9	N1	110.8°	90.0°
N3	C9	C10	130.8°	90.0°
C9	N3	H22	127.5°	90.0°
C25	N	C4	110.4°	90.0°
C25	N	C5	112.8°	90.0°
N	C25	H28	108.6°	90.0°
N	C25	H29	108.6°	90.0°
C9	N1	C7	122.6°	90.0°
N1	C9	C10	118.4°	90.0°
N1	C7	C6	119.6°	90.0°
N1	C7	H6	120.2°	90.0°
F	C12	C10	112.3°	90.0°
F	C12	F1	106.9°	90.0°
F	C12	F2	106.4°	90.0°
C9	C10	C12	119.1°	90.0°
C9	C10	C11	117.6°	90.0°
C7	C6	C11	118.1°	90.0°
C7	C6	C5	125.9°	90.0°
C6	C7	H6	120.2°	90.0°
C3	C4	N	112.5°	90.0°
C4	C3	H4	109.0°	90.0°
C4	C3	H5	109.0°	90.0°
C3	C4	H26	108.7°	90.0°
C3	C4	H27	108.7°	90.0°
C12	C10	C11	123.3°	90.0°
C10	C12	F1	112.4°	90.0°
C10	C12	F2	111.9°	90.0°
C10	C11	C6	123.6°	90.0°
C10	C11	H7	118.2°	90.0°
F1	C12	F2	106.5°	90.0°
C4	N	C5	111.4°	90.0°
N	C4	H26	108.7°	90.0°
N	C4	H27	108.7°	90.0°
N	C5	C6	113.9°	90.0°
N	C5	H23	108.4°	90.0°
N	C5	H24	108.3°	90.0°
C11	C6	C5	115.9°	90.0°
C6	C11	H7	118.2°	90.0°
C6	C5	H23	108.3°	90.0°
C6	C5	H24	108.3°	90.0°
H2	C2	H3	109.5°	90.0°
H4	C3	H5	109.5°	90.0°
H11	C20	H12	109.5°	90.0°
H11	C20	H13	109.5°	90.0°
H12	C20	H13	109.4°	90.0°
H14	C21	H15	109.5°	90.0°
H16	C22	H17	109.5°	90.0°
H18	C24	H19	109.5°	90.0°
H23	C5	H24	109.5°	90.0°
H26	C4	H27	109.4°	90.0°
H28	C25	H29	109.5°	90.0°
H30	C	H31	109.5°	90.0°
H30	C	H32	109.4°	90.0°
H31	C	H32	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C19	C17	C16	68.4°	90.0°
C20	C19	C21	C17	116.9°	90.0°
C20	C19	C21	C24	119.4°	90.0°
C20	C19	C17	C24	120.3°	90.0°
C20	C19	C21	C22	179.0°	90.0°
C20	C19	C17	C18	111.5°	90.0°
C20	C19	C24	C23	157.3°	90.0°
C19	C20	H11	H12	120.0°	90.0°
C19	C20	H11	H13	120.0°	90.0°
C19	C20	H12	H13	120.0°	90.0°
C20	C19	C21	H14	58.7°	90.0°
C20	C19	C21	H15	60.8°	90.0°
C20	C19	C24	H18	36.4°	90.0°
C20	C19	C24	H19	81.8°	90.0°
C15	C16	C17	H10	180.0°	90.0°
C16	C15	C14	H9	180.0°	90.0°
C15	C16	C17	C19	179.8°	90.0°
C15	C16	C17	C18	0.4°	90.0°
C16	C15	C14	C13	0.4°	90.0°
C16	C15	C14	H8	179.6°	90.0°
C17	C16	C15	C14	0.5°	90.0°
C16	C17	C19	C21	49.9°	90.0°
C16	C17	C19	C18	179.9°	90.0°
C16	C17	C19	C24	171.3°	90.0°
C16	C17	C18	C13	0.1°	90.0°
C17	C16	C15	H9	179.5°	90.0°
C16	C17	C18	H21	179.9°	90.0°
C15	C14	C13	H8	180.0°	90.0°
C15	C14	C13	C18	0.2°	90.0°
C15	C14	C13	N2	179.8°	90.0°
C14	C15	C16	H10	179.5°	90.0°
C21	C19	C17	C24	121.4°	90.0°
C19	C21	C22	H14	120.3°	90.0°
C19	C21	C22	H15	120.3°	90.0°
C21	C19	C17	C18	130.2°	90.0°
C21	C19	C24	C23	38.8°	90.0°
C19	C21	C22	N4	45.9°	90.0°
C21	C19	C20	H11	180.0°	90.0°
C21	C19	C20	H12	60.0°	90.0°
C21	C19	C20	H13	60.0°	90.0°
C19	C21	H14	H15	119.2°	90.0°
C19	C21	C22	H16	74.3°	90.0°
C19	C21	C22	H17	166.0°	90.0°
C21	C19	C24	H18	82.1°	90.0°
C21	C19	C24	H19	159.7°	90.0°
C17	C19	C21	C22	62.0°	90.0°
C17	C19	C24	C23	84.7°	90.0°
C19	C17	C18	C13	180.0°	90.0°
C19	C17	C16	H10	0.2°	90.0°
C17	C19	C20	H11	59.6°	90.0°
C17	C19	C20	H12	179.7°	90.0°
C17	C19	C20	H13	60.4°	90.0°
C17	C19	C21	H14	58.2°	90.0°
C17	C19	C21	H15	177.7°	90.0°
C17	C19	C24	H18	154.4°	90.0°
C17	C19	C24	H19	36.2°	90.0°
C19	C17	C18	H21	0.0°	90.0°
C24	C19	C21	C22	61.6°	90.0°
C24	C19	C17	C18	8.8°	90.0°
C19	C24	C23	H18	120.9°	90.0°
C19	C24	C23	H19	120.9°	90.0°
C19	C24	C23	N4	1.4°	90.0°
C19	C24	C23	O1	178.8°	90.0°
C24	C19	C20	H11	61.8°	90.0°
C24	C19	C20	H12	58.2°	90.0°
C24	C19	C20	H13	178.2°	90.0°
C24	C19	C21	H14	178.1°	90.0°
C24	C19	C21	H15	58.7°	90.0°
C19	C24	H18	H19	117.1°	90.0°
C21	C22	N4	H16	120.2°	90.0°
C21	C22	N4	H17	120.2°	90.0°
C21	C22	N4	C23	5.8°	90.0°
C22	C21	H14	H15	119.2°	90.0°
C21	C22	H16	H17	119.4°	90.0°
C21	C22	N4	H20	174.3°	90.0°
C17	C18	C13	C14	0.0°	90.0°
C17	C18	C13	H21	180.0°	90.0°
C17	C18	C13	N2	180.0°	90.0°
C18	C17	C16	H10	179.6°	90.0°
C14	C13	C18	N2	180.0°	90.0°
C14	C13	N2	C8	152.3°	90.0°
C14	C13	N2	N3	27.1°	90.0°
C13	C14	C15	H9	179.6°	90.0°
C14	C13	C18	H21	180.0°	90.0°
C24	C23	N4	C22	17.2°	90.0°
C24	C23	N4	O1	179.9°	90.0°
C23	C24	H18	H19	117.2°	90.0°
C24	C23	N4	H20	162.7°	90.0°
C	C1	C2	C25	123.8°	90.0°
C	C1	C2	H1	119.1°	90.0°
C	C1	C25	H1	118.5°	90.0°
C	C1	C2	C3	176.5°	90.0°
C	C1	C25	N	178.9°	90.0°
C	C1	C2	H2	63.1°	90.0°
C	C1	C2	H3	56.1°	90.0°
C	C1	C25	H28	60.5°	90.0°
C	C1	C25	H29	58.4°	90.0°
C1	C	H30	H31	120.0°	90.0°
C1	C	H30	H32	120.0°	90.0°
C1	C	H31	H32	120.0°	90.0°
C18	C13	N2	C8	27.7°	90.0°
C18	C13	N2	N3	152.9°	90.0°
C18	C13	C14	H8	179.8°	90.0°
C13	N2	C8	O	0.6°	90.0°
C13	N2	C8	N3	179.5°	90.0°
C13	N2	C8	N1	179.8°	90.0°
C13	N2	N3	C9	179.9°	90.0°
N2	C13	C14	H8	0.2°	90.0°
N2	C13	C18	H21	0.0°	90.0°
C13	N2	N3	H22	0.1°	90.0°
C22	N4	C23	H20	180.0°	90.0°
C22	N4	C23	O1	162.7°	90.0°
N4	C22	C21	H14	166.1°	90.0°
N4	C22	C21	H15	74.4°	90.0°
N4	C22	H16	H17	119.4°	90.0°
O	C8	N2	N1	179.6°	90.0°
O	C8	N2	N3	179.9°	90.0°
O	C8	N1	C9	179.8°	90.0°
O	C8	N1	C7	0.0°	90.0°
C8	N2	N3	C9	0.3°	90.0°
N2	C8	N1	C9	0.1°	90.0°
N2	C8	N1	C7	179.6°	90.0°
C8	N2	N3	H22	179.7°	90.0°
N3	N2	C8	N1	0.3°	90.0°
N2	N3	C9	H22	180.0°	90.0°
N2	N3	C9	N1	0.3°	90.0°
N2	N3	C9	C10	179.6°	90.0°
C23	N4	C22	H16	114.4°	90.0°
C23	N4	C22	H17	126.0°	90.0°
N4	C23	C24	H18	119.5°	90.0°
N4	C23	C24	H19	122.2°	90.0°
O1	C23	C24	H18	60.3°	90.0°
O1	C23	C24	H19	57.9°	90.0°
O1	C23	N4	H20	17.4°	90.0°
C8	N1	C9	N3	0.1°	90.0°
C8	N1	C9	C7	179.8°	90.0°
C8	N1	C9	C10	179.8°	90.0°
C8	N1	C7	C6	180.0°	90.0°
C8	N1	C7	H6	0.1°	90.0°
C2	C1	C25	H1	117.3°	90.0°
C1	C2	C3	H2	120.4°	90.0°
C1	C2	C3	H3	120.4°	90.0°
C2	C1	C25	N	56.8°	90.0°
C1	C2	C3	C4	52.0°	90.0°
C1	C2	H2	H3	118.9°	90.0°
C1	C2	C3	H4	68.2°	90.0°
C1	C2	C3	H5	172.3°	90.0°
C2	C1	C25	H28	63.7°	90.0°
C2	C1	C25	H29	177.4°	90.0°
C2	C1	C	H30	180.0°	90.0°
C2	C1	C	H31	60.0°	90.0°
C2	C1	C	H32	60.0°	90.0°
C25	C1	C2	C3	52.7°	90.0°
C1	C25	N	H28	120.5°	90.0°
C1	C25	N	H29	120.5°	90.0°
C1	C25	N	C4	58.6°	90.0°
C1	C25	N	C5	176.1°	90.0°
C25	C1	C2	H2	173.1°	90.0°
C25	C1	C2	H3	67.6°	90.0°
C1	C25	H28	H29	118.3°	90.0°
C25	C1	C	H30	57.6°	90.0°
C25	C1	C	H31	62.4°	90.0°
C25	C1	C	H32	177.6°	90.0°
C2	C3	C4	H4	120.3°	90.0°
C2	C3	C4	H5	120.3°	90.0°
C2	C3	C4	N	53.3°	90.0°
C3	C2	C1	H1	64.4°	90.0°
C3	C2	H2	H3	118.9°	90.0°
C2	C3	H4	H5	119.1°	90.0°
C2	C3	C4	H26	173.8°	90.0°
C2	C3	C4	H27	67.1°	90.0°
N3	C9	N1	C10	179.9°	90.0°
N3	C9	N1	C7	179.9°	90.0°
N3	C9	C10	C12	0.2°	90.0°
N3	C9	C10	C11	179.9°	90.0°
C25	N	C4	C3	56.1°	90.0°
C25	N	C4	C5	126.1°	90.0°
C25	N	C5	C6	43.2°	90.0°
N	C25	C1	H1	60.5°	90.0°
C25	N	C5	H23	77.5°	90.0°
C25	N	C5	H24	163.8°	90.0°
C25	N	C4	H26	176.6°	90.0°
C25	N	C4	H27	64.4°	90.0°
N	C25	H28	H29	118.4°	90.0°
C9	N1	C7	C6	0.3°	90.0°
N1	C9	C10	C12	179.9°	90.0°
N1	C9	C10	C11	0.2°	90.0°
C9	N1	C7	H6	179.7°	90.0°
N1	C9	N3	H22	179.8°	90.0°
C7	N1	C9	C10	0.0°	90.0°
N1	C7	C6	H6	180.0°	90.0°
N1	C7	C6	C11	0.3°	90.0°
N1	C7	C6	C5	179.2°	90.0°
F	C12	C10	C9	57.6°	90.0°
F	C12	C10	F1	120.6°	90.0°
F	C12	C10	F2	119.6°	90.0°
F	C12	C10	C11	122.0°	90.0°
F	C12	F1	F2	113.4°	90.0°
C9	C10	C12	C11	179.7°	90.0°
C9	C10	C12	F1	63.0°	90.0°
C9	C10	C12	F2	177.2°	90.0°
C9	C10	C11	C6	0.3°	90.0°
C9	C10	C11	H7	179.7°	90.0°
C10	C9	N3	H22	0.3°	90.0°
C7	C6	C11	C10	0.0°	90.0°
C7	C6	C5	N	87.7°	90.0°
C7	C6	C11	C5	179.5°	90.0°
C7	C6	C11	H7	180.0°	90.0°
C7	C6	C5	H23	32.9°	90.0°
C7	C6	C5	H24	151.6°	90.0°
C3	C4	N	H26	120.5°	90.0°
C3	C4	N	H27	120.5°	90.0°
C3	C4	N	C5	177.8°	90.0°
C4	C3	C2	H2	172.4°	90.0°
C4	C3	C2	H3	68.3°	90.0°
C4	C3	H4	H5	119.2°	90.0°
C3	C4	H26	H27	118.6°	90.0°
C10	C12	F1	F2	122.9°	90.0°
C12	C10	C11	C6	179.9°	90.0°
C12	C10	C11	H7	0.1°	90.0°
C11	C10	C12	F1	117.4°	90.0°
C11	C10	C12	F2	2.4°	90.0°
C10	C11	C6	H7	180.0°	90.0°
C10	C11	C6	C5	179.5°	90.0°
C4	N	C5	C6	81.6°	90.0°
N	C4	C3	H4	66.9°	90.0°
N	C4	C3	H5	173.6°	90.0°
C4	N	C5	H23	157.8°	90.0°
C4	N	C5	H24	39.1°	90.0°
N	C4	H26	H27	118.6°	90.0°
C4	N	C25	H28	61.9°	90.0°
C4	N	C25	H29	179.2°	90.0°
N	C5	C6	C11	91.7°	90.0°
N	C5	C6	H23	120.7°	90.0°
N	C5	C6	H24	120.6°	90.0°
N	C5	H23	H24	118.0°	90.0°
C5	N	C4	H26	57.3°	90.0°
C5	N	C4	H27	61.7°	90.0°
C5	N	C25	H28	63.4°	90.0°
C5	N	C25	H29	55.5°	90.0°
C11	C6	C7	H6	179.7°	90.0°
C11	C6	C5	H23	147.6°	90.0°
C11	C6	C5	H24	28.9°	90.0°
C5	C6	C7	H6	0.8°	90.0°
C5	C6	C11	H7	0.5°	90.0°
C6	C5	H23	H24	117.9°	90.0°
H1	C1	C2	H2	55.9°	90.0°
H1	C1	C2	H3	175.2°	90.0°
H1	C1	C25	H28	179.0°	90.0°
H1	C1	C25	H29	60.1°	90.0°
H1	C1	C	H30	60.8°	90.0°
H1	C1	C	H31	179.2°	90.0°
H1	C1	C	H32	59.2°	90.0°
H2	C2	C3	H4	52.1°	90.0°
H2	C2	C3	H5	67.3°	90.0°
H3	C2	C3	H4	171.4°	90.0°
H3	C2	C3	H5	52.0°	90.0°
H4	C3	C4	H26	53.5°	90.0°
H4	C3	C4	H27	172.6°	90.0°
H5	C3	C4	H26	65.9°	90.0°
H5	C3	C4	H27	53.1°	90.0°
H8	C14	C15	H9	0.4°	90.0°
H9	C15	C16	H10	0.5°	90.0°
H11	C20	H12	H13	120.0°	90.0°
H14	C21	C22	H16	46.0°	90.0°
H14	C21	C22	H17	73.7°	90.0°
H15	C21	C22	H16	165.4°	90.0°
H15	C21	C22	H17	45.8°	90.0°
H16	C22	N4	H20	65.5°	90.0°
H17	C22	N4	H20	54.1°	90.0°
H30	C	H31	H32	120.0°	90.0°

Release date:	2024-07-31
Definition date:	2024-06-17
Last modified:	2024-07-26
Release status:	REL
Processing site:	PDBE
Derived from:	9FQI