ZK9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.41Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C1	H29	sing	1.08Å	1.08Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C2	C23	sing	1.48Å	1.48Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
C3	H30	sing	1.08Å	1.08Å
C4	C5	sing	1.39Å	1.41Å	Aromatic
C4	O7	sing	1.36Å	1.36Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	H31	sing	1.08Å	1.08Å
C6	H32	sing	1.08Å	1.08Å
O7	C8	sing	1.36Å	1.37Å
C8	N9	doub	1.32Å	1.37Å	Aromatic
C8	C11	sing	1.39Å	1.43Å	Aromatic
N9	C10	sing	1.32Å	1.38Å	Aromatic
C10	C13	doub	1.39Å	1.44Å	Aromatic
C10	O14	sing	1.36Å	1.38Å
C11	C12	doub	1.39Å	1.41Å	Aromatic
C11	F26	sing	1.35Å	1.32Å
C12	C13	sing	1.39Å	1.41Å	Aromatic
C12	C27	sing	1.51Å	1.53Å
C13	F28	sing	1.35Å	1.33Å
O14	C15	sing	1.36Å	1.37Å
C15	C16	doub	1.39Å	1.41Å	Aromatic
C15	C20	sing	1.39Å	1.42Å	Aromatic
C16	C17	sing	1.38Å	1.40Å	Aromatic
C16	H33	sing	1.08Å	1.07Å
C17	C18	doub	1.38Å	1.41Å	Aromatic
C17	H34	sing	1.08Å	1.08Å
C18	C19	sing	1.38Å	1.41Å	Aromatic
C18	H35	sing	1.08Å	1.08Å
C19	C20	doub	1.38Å	1.42Å	Aromatic
C19	C21	sing	1.51Å	1.52Å
C20	H36	sing	1.08Å	1.08Å
C21	N22	sing	1.47Å	1.47Å
C21	H37	sing	1.09Å	1.09Å
C21	H38	sing	1.09Å	1.09Å
N22	H39	sing	1.01Å	1.02Å
N22	H45	sing	1.01Å	1.02Å
N22	H46	sing	1.01Å	1.02Å
C23	N24	sing	1.33Å	1.30Å
C23	N25	doub	1.33Å	1.30Å
N24	H40	sing	0.97Å	1.02Å
N24	H48	sing	0.97Å	1.02Å
N25	H41	sing	0.97Å	1.02Å
N25	H47	sing	0.97Å	1.01Å
C27	H42	sing	1.09Å	1.09Å
C27	H43	sing	1.09Å	1.09Å
C27	H44	sing	1.09Å	1.09Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.8°	119.9°
C2	C1	H29	121.0°	120.1°
C1	C2	C3	119.1°	119.8°
C1	C2	C23	119.4°	120.1°
C6	C1	H29	118.2°	120.0°
C1	C6	C5	120.0°	120.2°
C1	C6	H32	120.7°	119.9°
C3	C2	C23	121.5°	120.1°
C2	C3	C4	120.3°	119.8°
C2	C3	H30	121.0°	120.1°
C2	C23	N24	125.1°	120.0°
C2	C23	N25	120.7°	120.0°
C4	C3	H30	118.7°	120.1°
C3	C4	C5	119.7°	120.1°
C3	C4	O7	120.1°	120.0°
C5	C4	O7	119.5°	119.9°
C4	C5	C6	120.1°	120.2°
C4	C5	H31	119.9°	119.9°
C4	O7	C8	115.4°	106.8°
C6	C5	H31	120.0°	119.9°
C5	C6	H32	119.3°	119.9°
O7	C8	N9	122.3°	119.7°
O7	C8	C11	117.5°	119.6°
N9	C8	C11	120.2°	120.7°
C8	N9	C10	121.2°	121.7°
C8	C11	C12	120.3°	119.2°
C8	C11	F26	120.1°	120.4°
N9	C10	C13	119.6°	120.7°
N9	C10	O14	122.5°	119.6°
C13	C10	O14	117.8°	119.7°
C10	C13	C12	120.1°	119.2°
C10	C13	F28	122.0°	120.4°
C10	O14	C15	119.3°	106.8°
C12	C11	F26	119.6°	120.4°
C11	C12	C13	118.4°	118.5°
C11	C12	C27	120.9°	120.8°
C13	C12	C27	120.6°	120.7°
C12	C13	F28	117.9°	120.4°
C12	C27	H42	111.3°	109.5°
C12	C27	H43	110.5°	109.4°
C12	C27	H44	109.3°	109.5°
O14	C15	C16	118.8°	120.1°
O14	C15	C20	121.5°	120.0°
C16	C15	C20	118.8°	119.9°
C15	C16	C17	120.7°	120.0°
C15	C16	H33	118.7°	120.0°
C15	C20	C19	120.5°	119.9°
C15	C20	H36	118.5°	120.0°
C17	C16	H33	120.5°	120.0°
C16	C17	C18	120.2°	120.0°
C16	C17	H34	119.1°	120.0°
C18	C17	H34	120.7°	119.9°
C17	C18	C19	120.1°	120.1°
C17	C18	H35	120.1°	119.9°
C19	C18	H35	119.8°	120.0°
C18	C19	C20	119.6°	120.1°
C18	C19	C21	119.5°	120.0°
C20	C19	C21	120.9°	120.0°
C19	C20	H36	120.9°	120.0°
C19	C21	N22	109.3°	109.5°
C19	C21	H37	107.3°	109.5°
C19	C21	H38	110.9°	109.5°
N22	C21	H37	108.7°	109.4°
N22	C21	H38	111.0°	109.4°
C21	N22	H39	112.2°	109.5°
C21	N22	H45	110.5°	109.5°
C21	N22	H46	111.9°	109.5°
H37	C21	H38	109.6°	109.4°
H39	N22	H45	110.0°	109.4°
H39	N22	H46	107.5°	109.4°
H45	N22	H46	104.4°	109.5°
N24	C23	N25	114.2°	120.0°
C23	N24	H40	116.4°	119.9°
C23	N24	H48	123.9°	120.0°
C23	N25	H41	120.0°	120.0°
C23	N25	H47	121.0°	120.0°
H40	N24	H48	119.0°	120.0°
H41	N25	H47	116.6°	120.0°
H42	C27	H43	108.0°	109.4°
H42	C27	H44	108.9°	109.5°
H43	C27	H44	108.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H29	179.8°	179.9°
C1	C2	C3	C23	176.6°	179.7°
C1	C2	C3	C4	0.8°	0.6°
C1	C2	C3	H30	178.4°	180.0°
C2	C1	C6	C5	0.0°	0.0°
C2	C1	C6	H32	179.8°	179.9°
C1	C2	C23	N24	160.8°	0.0°
C1	C2	C23	N25	19.9°	180.0°
C6	C1	C2	C3	1.6°	0.3°
C6	C1	C2	C23	175.1°	180.0°
C1	C6	C5	C4	2.4°	0.0°
C1	C6	C5	H32	179.8°	179.9°
C1	C6	C5	H31	177.1°	180.0°
H29	C1	C2	C3	178.6°	179.8°
H29	C1	C2	C23	4.7°	0.1°
H29	C1	C6	C5	179.8°	179.9°
H29	C1	C6	H32	0.0°	0.0°
C2	C3	C4	H30	177.6°	179.5°
C2	C3	C4	C5	1.5°	0.5°
C2	C3	C4	O7	171.8°	179.7°
C3	C2	C23	N24	22.6°	179.8°
C3	C2	C23	N25	156.7°	0.3°
C23	C2	C3	C4	175.8°	179.7°
C23	C2	C3	H30	1.7°	0.2°
C2	C23	N24	N25	179.3°	180.0°
C2	C23	N24	H40	170.7°	180.0°
C2	C23	N24	H48	0.3°	0.0°
C2	C23	N25	H41	173.2°	0.1°
C2	C23	N25	H47	11.3°	180.0°
C3	C4	C5	O7	170.4°	179.7°
C3	C4	C5	C6	3.1°	0.3°
C3	C4	C5	H31	176.4°	179.8°
C3	C4	O7	C8	126.7°	171.3°
H30	C3	C4	C5	176.1°	180.0°
H30	C3	C4	O7	5.7°	0.2°
C4	C5	C6	H31	179.5°	180.0°
C4	C5	C6	H32	177.8°	180.0°
C5	C4	O7	C8	62.9°	8.5°
O7	C4	C5	C6	173.5°	180.0°
O7	C4	C5	H31	6.0°	0.0°
C4	O7	C8	N9	62.1°	69.4°
C4	O7	C8	C11	115.3°	110.8°
H31	C5	C6	H32	2.7°	0.0°
O7	C8	N9	C11	177.4°	179.8°
O7	C8	N9	C10	179.8°	180.0°
O7	C8	C11	C12	177.4°	179.7°
O7	C8	C11	F26	2.1°	0.2°
C8	N9	C10	C13	1.8°	0.0°
C8	N9	C10	O14	178.9°	180.0°
N9	C8	C11	C12	5.1°	0.5°
N9	C8	C11	F26	175.4°	180.0°
C11	C8	N9	C10	2.8°	0.2°
C8	C11	C12	F26	179.5°	179.6°
C8	C11	C12	C13	2.6°	0.5°
C8	C11	C12	C27	179.5°	179.8°
N9	C10	C13	O14	177.2°	180.0°
N9	C10	C13	C12	4.3°	0.0°
N9	C10	C13	F28	174.9°	180.0°
N9	C10	O14	C15	8.3°	66.3°
C10	C13	C12	C11	2.0°	0.2°
C10	C13	C12	F28	179.2°	180.0°
C10	C13	C12	C27	175.9°	180.0°
C13	C10	O14	C15	168.9°	113.7°
O14	C10	C13	C12	178.5°	180.0°
O14	C10	C13	F28	2.3°	0.0°
C10	O14	C15	C16	84.0°	172.4°
C10	O14	C15	C20	106.7°	7.4°
C11	C12	C13	C27	177.9°	179.7°
C11	C12	C13	F28	177.2°	179.7°
C11	C12	C27	H42	26.1°	90.2°
C11	C12	C27	H43	146.1°	29.7°
C11	C12	C27	H44	94.2°	149.7°
F26	C11	C12	C13	177.9°	180.0°
F26	C11	C12	C27	0.0°	0.2°
C13	C12	C27	H42	156.0°	90.1°
C13	C12	C27	H43	36.1°	150.0°
C13	C12	C27	H44	83.6°	30.0°
C27	C12	C13	F28	4.9°	0.0°
C12	C27	H42	H43	121.4°	119.9°
C12	C27	H42	H44	120.6°	120.1°
C12	C27	H43	H44	120.0°	120.0°
O14	C15	C16	C20	169.6°	179.7°
O14	C15	C16	C17	166.7°	180.0°
O14	C15	C16	H33	9.3°	0.0°
O14	C15	C20	C19	168.1°	179.7°
O14	C15	C20	H36	8.4°	0.3°
C15	C16	C17	H33	176.0°	179.9°
C15	C16	C17	C18	1.1°	0.0°
C15	C16	C17	H34	176.6°	180.0°
C16	C15	C20	C19	1.2°	0.6°
C16	C15	C20	H36	177.6°	180.0°
C20	C15	C16	C17	2.8°	0.3°
C20	C15	C16	H33	178.9°	179.8°
C15	C20	C19	C18	2.2°	0.6°
C15	C20	C19	H36	176.4°	179.4°
C15	C20	C19	C21	178.9°	179.7°
C16	C17	C18	H34	177.6°	179.9°
C16	C17	C18	C19	2.4°	0.1°
C16	C17	C18	H35	177.3°	180.0°
H33	C16	C17	C18	177.0°	180.0°
H33	C16	C17	H34	0.6°	0.1°
C17	C18	C19	H35	179.6°	179.9°
C17	C18	C19	C20	4.0°	0.4°
C17	C18	C19	C21	179.3°	180.0°
H34	C17	C18	C19	180.0°	180.0°
H34	C17	C18	H35	0.4°	0.1°
C18	C19	C20	C21	176.7°	179.7°
C18	C19	C20	H36	174.2°	180.0°
C18	C19	C21	N22	95.3°	90.0°
C18	C19	C21	H37	147.0°	150.0°
C18	C19	C21	H38	27.4°	30.0°
H35	C18	C19	C20	175.7°	179.7°
H35	C18	C19	C21	1.1°	0.0°
C20	C19	C21	N22	81.4°	89.7°
C20	C19	C21	H37	36.3°	30.3°
C20	C19	C21	H38	155.9°	150.3°
C21	C19	C20	H36	2.5°	0.3°
C19	C21	N22	H37	116.8°	120.0°
C19	C21	N22	H38	122.6°	120.1°
C19	C21	H37	H38	120.5°	120.0°
C19	C21	N22	H39	87.6°	60.0°
C19	C21	N22	H45	35.5°	60.0°
C19	C21	N22	H46	151.4°	180.0°
N22	C21	H37	H38	121.5°	119.9°
C21	N22	H39	H45	123.4°	120.0°
C21	N22	H39	H46	123.5°	120.1°
C21	N22	H45	H46	120.5°	120.1°
H37	C21	N22	H39	155.6°	180.0°
H37	C21	N22	H45	81.2°	60.1°
H37	C21	N22	H46	34.7°	60.0°
H38	C21	N22	H39	35.0°	60.1°
H38	C21	N22	H45	158.2°	180.0°
H38	C21	N22	H46	86.0°	60.0°
H39	N22	H45	H46	115.1°	119.9°
C23	N24	H40	H48	170.9°	180.0°
N24	C23	N25	H41	6.2°	180.0°
N24	C23	N25	H47	168.1°	0.0°
N25	C23	N24	H40	8.6°	0.0°
N25	C23	N24	H48	179.0°	180.0°
C23	N25	H41	H47	162.7°	180.0°
H42	C27	H43	H44	118.1°	120.1°

Definition date:	1999-08-24
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1CU7