A1ICN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.40Å	Aromatic
C1	C6	sing	1.40Å	1.41Å	Aromatic
C1	CL28	sing	1.74Å	1.74Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.38Å	Aromatic
C4	O8	sing	1.36Å	1.38Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	C10	sing	1.52Å	1.52Å
C6	C7	sing	1.48Å	1.49Å
C7	C13	doub	1.41Å	1.41Å	Aromatic
C7	C17	sing	1.39Å	1.40Å	Aromatic
O8	C9	sing	1.44Å	1.47Å
C9	C10	sing	1.55Å	1.57Å
C9	C11	sing	1.53Å	1.55Å
C9	C12	sing	1.51Å	1.54Å
C11	N30	sing	1.49Å	1.48Å
C11	C33	sing	1.55Å	1.55Å
C12	C19	doub	1.38Å	1.40Å	Aromatic
C12	C23	sing	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.40Å	1.41Å	Aromatic
C13	C18	sing	1.47Å	1.53Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.39Å	1.40Å	Aromatic
C16	C17	doub	1.39Å	1.40Å	Aromatic
C16	O26	sing	1.36Å	1.40Å
C17	F27	sing	1.35Å	1.34Å
C18	O24	doub	1.22Å	1.22Å
C18	N25	sing	1.35Å	1.35Å
C19	C20	sing	1.38Å	1.40Å	Aromatic
C20	C21	doub	1.38Å	1.40Å	Aromatic
C21	C22	sing	1.38Å	1.40Å	Aromatic
C22	C23	doub	1.38Å	1.40Å	Aromatic
O26	C29	sing	1.43Å	1.44Å
N30	C31	sing	1.48Å	1.49Å
C31	C32	sing	1.54Å	1.56Å
C32	C33	sing	1.55Å	1.54Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C19	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C23	H10	sing	1.08Å	1.08Å
C29	H11	sing	1.09Å	1.10Å
C29	H12	sing	1.09Å	1.10Å
C29	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
N25	H16	sing	0.97Å	1.00Å
N25	H17	sing	0.97Å	1.00Å
N30	H18	sing	1.01Å	1.00Å
C31	H20	sing	1.09Å	1.10Å
C31	H21	sing	1.09Å	1.10Å
C32	H22	sing	1.09Å	1.10Å
C32	H23	sing	1.09Å	1.10Å
C33	H24	sing	1.09Å	1.10Å
C33	H25	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	122.1°	119.6°
C2	C1	CL28	118.5°	120.2°
C1	C2	C3	120.2°	120.5°
C1	C2	H1	119.9°	119.8°
C6	C1	CL28	119.2°	120.2°
C1	C6	C5	116.4°	119.7°
C1	C6	C7	124.3°	120.1°
C2	C3	C4	117.3°	120.5°
C3	C2	H1	119.9°	119.7°
C2	C3	H2	121.3°	119.7°
C3	C4	C5	122.0°	119.0°
C3	C4	O8	122.3°	129.8°
C4	C3	H2	121.3°	119.7°
C5	C4	O8	115.7°	111.2°
C4	C5	C6	121.6°	120.7°
C4	C5	C10	108.0°	107.1°
C4	O8	C9	105.1°	109.2°
C6	C5	C10	130.3°	132.2°
C5	C6	C7	119.3°	120.2°
C5	C10	C9	101.1°	101.9°
C5	C10	H14	111.5°	111.0°
C5	C10	H15	111.5°	111.0°
C6	C7	C13	121.4°	120.2°
C6	C7	C17	119.4°	120.2°
C13	C7	C17	118.8°	119.6°
C7	C13	C14	119.1°	119.7°
C7	C13	C18	122.7°	120.1°
C7	C17	C16	121.5°	119.9°
C7	C17	F27	120.3°	120.1°
O8	C9	C10	108.2°	102.7°
O8	C9	C11	104.7°	110.8°
O8	C9	C12	113.4°	110.8°
C10	C9	C11	110.5°	110.7°
C10	C9	C12	110.6°	110.8°
C9	C10	H14	111.5°	110.9°
C9	C10	H15	111.5°	110.9°
C11	C9	C12	109.2°	110.8°
C9	C11	N30	115.0°	110.6°
C9	C11	C33	111.5°	110.7°
C9	C11	H3	107.9°	110.7°
C9	C12	C19	121.5°	120.0°
C9	C12	C23	120.4°	120.0°
N30	C11	C33	105.6°	103.2°
C11	N30	C31	107.4°	105.8°
N30	C11	H3	108.7°	110.7°
C11	N30	H18	110.0°	111.0°
C11	C33	C32	102.2°	102.9°
C33	C11	H3	107.9°	110.7°
C11	C33	H24	111.3°	110.7°
C11	C33	H25	111.2°	110.7°
C19	C12	C23	118.1°	120.0°
C12	C19	C20	120.6°	120.0°
C12	C19	H6	119.7°	120.0°
C12	C23	C22	121.7°	120.0°
C12	C23	H10	119.1°	120.0°
C14	C13	C18	118.0°	120.2°
C13	C14	C15	121.6°	120.1°
C13	C14	H4	119.2°	120.0°
C13	C18	O24	120.3°	120.0°
C13	C18	N25	118.5°	120.0°
C14	C15	C16	119.0°	120.4°
C15	C14	H4	119.2°	119.9°
C14	C15	H5	120.5°	119.9°
C15	C16	C17	119.7°	120.3°
C15	C16	O26	123.2°	119.9°
C16	C15	H5	120.5°	119.8°
C17	C16	O26	117.0°	119.8°
C16	C17	F27	118.2°	120.0°
C16	O26	C29	122.5°	117.0°
O24	C18	N25	121.2°	120.0°
C18	N25	H16	120.0°	120.0°
C18	N25	H17	120.0°	120.0°
C19	C20	C21	121.1°	120.0°
C20	C19	H6	119.7°	120.0°
C19	C20	H7	119.5°	120.0°
C20	C21	C22	119.1°	120.0°
C21	C20	H7	119.5°	120.0°
C20	C21	H8	120.5°	120.0°
C21	C22	C23	119.4°	120.0°
C22	C21	H8	120.5°	120.0°
C21	C22	H9	120.3°	120.0°
C23	C22	H9	120.3°	120.0°
C22	C23	H10	119.2°	120.0°
O26	C29	H11	109.5°	109.5°
O26	C29	H12	109.5°	109.4°
O26	C29	H13	109.5°	109.4°
N30	C31	C32	107.6°	107.1°
C31	N30	H18	110.0°	111.0°
N30	C31	H20	109.9°	109.9°
N30	C31	H21	109.9°	109.9°
C31	C32	C33	102.6°	105.1°
C32	C31	H20	110.0°	109.9°
C32	C31	H21	109.9°	109.9°
C31	C32	H22	111.2°	110.3°
C31	C32	H23	111.1°	110.3°
C33	C32	H22	111.1°	110.3°
C33	C32	H23	111.2°	110.3°
C32	C33	H24	111.3°	110.7°
C32	C33	H25	111.3°	110.7°
H11	C29	H12	109.5°	109.5°
H11	C29	H13	109.5°	109.5°
H12	C29	H13	109.5°	109.4°
H14	C10	H15	109.5°	110.9°
H16	N25	H17	120.0°	120.0°
H20	C31	H21	109.4°	110.0°
H22	C32	H23	109.5°	110.3°
H24	C33	H25	109.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	CL28	174.5°	179.8°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C4	5.5°	0.0°
C2	C1	C6	C5	5.2°	0.0°
C2	C1	C6	C7	172.9°	179.9°
C1	C2	C3	H2	174.5°	179.9°
C6	C1	C2	C3	7.7°	0.1°
C1	C6	C5	C4	0.9°	0.3°
C1	C6	C5	C7	178.2°	180.0°
C1	C6	C5	C10	174.8°	179.1°
C1	C6	C7	C13	73.4°	90.1°
C1	C6	C7	C17	114.0°	90.5°
C6	C1	C2	H1	172.3°	179.9°
CL28	C1	C2	C3	177.8°	179.9°
CL28	C1	C6	C5	179.7°	179.8°
CL28	C1	C6	C7	1.6°	0.2°
CL28	C1	C2	H1	2.2°	0.1°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	C5	1.3°	0.3°
C2	C3	C4	O8	178.7°	179.0°
C3	C4	C5	O8	179.9°	179.5°
C3	C4	C5	C6	1.0°	0.5°
C3	C4	C5	C10	177.5°	179.1°
C3	C4	O8	C9	169.3°	161.2°
C4	C3	C2	H1	174.5°	180.0°
C4	C5	C6	C10	175.7°	179.4°
C4	C5	C6	C7	177.3°	179.6°
C5	C4	O8	C9	10.7°	19.4°
C4	C5	C10	C9	6.4°	15.1°
C5	C4	C3	H2	178.7°	179.6°
C4	C5	C10	H14	112.3°	133.2°
C4	C5	C10	H15	125.0°	103.0°
O8	C4	C5	C6	179.0°	179.0°
O8	C4	C5	C10	2.4°	1.5°
C4	O8	C9	C10	14.2°	27.9°
C4	O8	C9	C11	132.1°	90.4°
C4	O8	C9	C12	109.0°	146.2°
O8	C4	C3	H2	1.2°	1.1°
C5	C6	C7	C13	104.6°	89.9°
C5	C6	C7	C17	68.0°	89.5°
C6	C5	C10	C9	169.8°	164.4°
C6	C5	C10	H14	71.6°	46.3°
C6	C5	C10	H15	51.2°	77.5°
C10	C5	C6	C7	7.0°	0.9°
C5	C10	C9	O8	12.5°	25.2°
C5	C10	C9	H14	118.6°	118.2°
C5	C10	C9	H15	118.6°	118.2°
C5	C10	C9	C11	126.6°	93.1°
C5	C10	C9	C12	112.3°	143.5°
C5	C10	H14	H15	123.9°	123.8°
C6	C7	C13	C17	172.6°	179.4°
C6	C7	C13	C14	177.5°	180.0°
C6	C7	C13	C18	7.3°	0.3°
C6	C7	C17	C16	175.4°	180.0°
C6	C7	C17	F27	6.2°	0.3°
C7	C13	C14	C18	175.4°	179.7°
C7	C13	C14	C15	4.2°	0.3°
C13	C7	C17	C16	2.7°	0.6°
C13	C7	C17	F27	178.9°	179.8°
C7	C13	C18	O24	47.9°	0.3°
C7	C13	C18	N25	131.6°	179.7°
C7	C13	C14	H4	175.8°	179.8°
C17	C7	C13	C14	4.9°	0.5°
C17	C7	C13	C18	179.9°	179.8°
C7	C17	C16	C15	0.5°	0.4°
C7	C17	C16	F27	178.4°	179.7°
C7	C17	C16	O26	177.4°	179.7°
O8	C9	C10	C11	114.1°	118.3°
O8	C9	C10	C12	124.8°	118.3°
O8	C9	C11	C12	121.8°	123.4°
O8	C9	C11	N30	62.2°	60.0°
O8	C9	C11	C33	58.1°	53.7°
O8	C9	C12	C19	12.0°	29.3°
O8	C9	C12	C23	166.9°	150.5°
O8	C9	C11	H3	176.3°	176.9°
O8	C9	C10	H14	106.1°	143.3°
O8	C9	C10	H15	131.2°	93.0°
C10	C9	C11	C12	121.9°	123.4°
C10	C9	C11	N30	178.5°	173.3°
C10	C9	C11	C33	58.2°	59.5°
C10	C9	C12	C19	109.8°	84.0°
C10	C9	C12	C23	71.3°	96.2°
C10	C9	C11	H3	60.0°	63.6°
C9	C10	H14	H15	123.9°	123.7°
C9	C11	N30	C33	123.4°	118.4°
C9	C11	N30	H3	121.1°	123.1°
C9	C11	C33	H3	118.3°	123.2°
C11	C9	C12	C19	128.4°	152.7°
C11	C9	C12	C23	50.5°	27.1°
C9	C11	N30	C31	147.6°	157.7°
C9	C11	C33	C32	163.1°	155.8°
C11	C9	C10	H14	8.0°	25.0°
C11	C9	C10	H15	114.7°	148.7°
C9	C11	N30	H18	92.7°	81.8°
C9	C11	C33	H24	44.3°	37.4°
C9	C11	C33	H25	78.1°	85.8°
C12	C9	C11	N30	59.6°	63.3°
C12	C9	C11	C33	179.8°	177.1°
C9	C12	C19	C23	178.9°	179.8°
C9	C12	C19	C20	179.5°	179.7°
C9	C12	C23	C22	178.6°	179.7°
C12	C9	C11	H3	61.9°	59.8°
C9	C12	C19	H6	0.5°	0.2°
C9	C12	C23	H10	1.4°	0.3°
C12	C9	C10	H14	129.1°	98.4°
C12	C9	C10	H15	6.3°	25.3°
N30	C11	C33	H3	116.1°	118.4°
C11	N30	C31	H18	119.7°	120.5°
C11	N30	C31	C32	1.4°	25.4°
N30	C11	C33	C32	37.5°	37.4°
C11	N30	C31	H20	118.4°	94.0°
C11	N30	C31	H21	121.1°	144.7°
N30	C11	C33	H24	81.4°	81.0°
N30	C11	C33	H25	156.3°	155.8°
C33	C11	N30	C31	24.2°	39.2°
C11	C33	C32	C31	35.2°	22.0°
C11	C33	C32	H24	118.8°	118.4°
C11	C33	C32	H25	118.8°	118.3°
C33	C11	N30	H18	143.9°	159.8°
C11	C33	C32	H22	83.6°	97.0°
C11	C33	C32	H23	154.1°	140.9°
C11	C33	H24	H25	123.3°	123.2°
C12	C19	C20	H6	180.0°	179.9°
C12	C19	C20	C21	1.6°	0.0°
C19	C12	C23	C22	0.4°	0.1°
C12	C19	C20	H7	178.3°	180.0°
C19	C12	C23	H10	179.6°	180.0°
C23	C12	C19	C20	0.6°	0.0°
C12	C23	C22	C21	0.3°	0.1°
C12	C23	C22	H10	180.0°	179.9°
C23	C12	C19	H6	179.5°	180.0°
C12	C23	C22	H9	179.7°	180.0°
C13	C14	C15	H4	180.0°	179.9°
C13	C14	C15	C16	1.0°	0.1°
C14	C13	C18	O24	136.9°	180.0°
C14	C13	C18	N25	43.6°	0.0°
C13	C14	C15	H5	179.0°	180.0°
C18	C13	C14	C15	179.6°	180.0°
C13	C18	O24	N25	179.5°	180.0°
C18	C13	C14	H4	0.4°	0.1°
C13	C18	N25	H16	179.5°	0.0°
C13	C18	N25	H17	0.5°	179.9°
C14	C15	C16	H5	180.0°	179.9°
C14	C15	C16	C17	1.4°	0.1°
C14	C15	C16	O26	178.0°	180.0°
C15	C16	C17	O26	176.8°	179.9°
C15	C16	C17	F27	177.9°	180.0°
C15	C16	O26	C29	9.4°	0.1°
C16	C15	C14	H4	179.0°	180.0°
C17	C16	O26	C29	173.9°	180.0°
C17	C16	C15	H5	178.6°	180.0°
O26	C16	C17	F27	1.1°	0.0°
O26	C16	C15	H5	2.0°	0.1°
C16	O26	C29	H11	180.0°	60.0°
C16	O26	C29	H12	60.0°	60.1°
C16	O26	C29	H13	60.0°	180.0°
O24	C18	N25	H16	0.0°	180.0°
O24	C18	N25	H17	180.0°	0.1°
C18	N25	H16	H17	180.0°	179.9°
C19	C20	C21	H7	180.0°	180.0°
C19	C20	C21	C22	1.7°	0.0°
C19	C20	C21	H8	178.3°	180.0°
C20	C21	C22	H8	180.0°	180.0°
C20	C21	C22	C23	0.8°	0.0°
C21	C20	C19	H6	178.4°	179.9°
C20	C21	C22	H9	179.2°	179.9°
C21	C22	C23	H9	180.0°	179.9°
C22	C21	C20	H7	178.2°	180.0°
C21	C22	C23	H10	179.7°	180.0°
C23	C22	C21	H8	179.2°	179.9°
O26	C29	H11	H12	120.0°	120.0°
O26	C29	H11	H13	120.0°	120.0°
O26	C29	H12	H13	120.0°	119.9°
N30	C31	C32	H20	119.7°	119.4°
N30	C31	C32	H21	119.7°	119.3°
N30	C31	C32	C33	21.8°	1.2°
C31	N30	C11	H3	91.3°	79.2°
N30	C31	H20	H21	120.8°	121.2°
N30	C31	C32	H22	97.1°	120.1°
N30	C31	C32	H23	140.7°	117.7°
C31	C32	C33	H22	118.9°	118.9°
C31	C32	C33	H23	118.9°	119.0°
C32	C31	N30	H18	121.0°	145.9°
C32	C31	H20	H21	120.9°	121.2°
C31	C32	H22	H23	123.2°	122.2°
C31	C32	C33	H24	83.6°	96.4°
C31	C32	C33	H25	154.1°	140.3°
C32	C33	C11	H3	78.6°	81.0°
C33	C32	C31	H20	141.5°	118.2°
C33	C32	C31	H21	97.9°	120.6°
C33	C32	H22	H23	123.2°	122.1°
C32	C33	H24	H25	123.4°	123.3°
H1	C2	C3	H2	5.5°	0.1°
H3	C11	N30	H18	28.3°	41.3°
H3	C11	C33	H24	162.6°	160.6°
H3	C11	C33	H25	40.3°	37.3°
H4	C14	C15	H5	1.0°	0.1°
H6	C19	C20	H7	1.7°	0.1°
H7	C20	C21	H8	1.8°	0.0°
H8	C21	C22	H9	0.8°	0.0°
H9	C22	C23	H10	0.2°	0.1°
H11	C29	H12	H13	120.0°	120.0°
H18	N30	C31	H20	1.3°	26.5°
H18	N30	C31	H21	119.3°	94.8°
H20	C31	C32	H22	22.6°	0.7°
H20	C31	C32	H23	99.6°	122.9°
H21	C31	C32	H22	143.2°	120.5°
H21	C31	C32	H23	21.0°	1.6°
H22	C32	C33	H24	157.5°	144.6°
H22	C32	C33	H25	35.2°	21.3°
H23	C32	C33	H24	35.3°	22.5°
H23	C32	C33	H25	87.1°	100.8°

Release date:	2026-03-11
Definition date:	2024-06-03
Last modified:	2026-03-06
Release status:	REL
Processing site:	PDBE
Derived from:	9FJ5