ZI6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.51Å	1.48Å
C8	O2	sing	1.43Å	1.44Å
O3	C9	sing	1.34Å	1.36Å	Aromatic
O3	C11	sing	1.35Å	1.33Å	Aromatic
BR1	C11	sing	1.89Å	1.98Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.41Å	Aromatic
C9	N2	doub	1.30Å	1.36Å	Aromatic
O2	C4	sing	1.36Å	1.37Å
C6	C7	sing	1.38Å	1.41Å	Aromatic
C11	C10	doub	1.36Å	1.48Å	Aromatic
C4	C3	doub	1.39Å	1.49Å	Aromatic
N1	C1	sing	1.35Å	1.34Å
C7	F1	sing	1.35Å	1.34Å
C7	C2	doub	1.40Å	1.48Å	Aromatic
C3	C2	sing	1.40Å	1.45Å	Aromatic
C3	F2	sing	1.35Å	1.34Å
N2	C10	sing	1.36Å	1.36Å	Aromatic
C2	C1	sing	1.48Å	1.50Å
C10	C12	sing	1.48Å	1.49Å
C1	O1	doub	1.22Å	1.23Å
C17	C12	doub	1.39Å	1.40Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.39Å	1.40Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.41Å	Aromatic
C15	C14	sing	1.38Å	1.41Å	Aromatic
C15	C18	sing	1.51Å	1.52Å
F5	C18	sing	1.40Å	1.33Å
F3	C18	sing	1.40Å	1.32Å
C18	F4	sing	1.40Å	1.33Å
C14	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
N1	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	O2	100.9°	109.5°
C8	C9	O3	117.7°	125.4°
C8	C9	N2	129.8°	125.5°
C9	C8	H5	111.6°	109.5°
C9	C8	H6	111.5°	109.5°
C8	O2	C4	124.3°	117.0°
O2	C8	H5	111.6°	109.5°
O2	C8	H6	111.6°	109.5°
C9	O3	C11	103.5°	108.1°
O3	C9	N2	112.4°	109.1°
O3	C11	BR1	114.9°	126.5°
O3	C11	C10	113.0°	107.0°
BR1	C11	C10	132.0°	126.5°
C6	C5	C4	120.1°	120.3°
C5	C6	C7	121.9°	120.2°
C6	C5	H7	119.9°	119.8°
C5	C6	H8	119.0°	119.9°
C5	C4	O2	124.4°	120.0°
C5	C4	C3	120.4°	120.1°
C4	C5	H7	119.9°	119.9°
C9	N2	C10	109.8°	108.6°
O2	C4	C3	115.2°	119.9°
C6	C7	F1	122.5°	120.0°
C6	C7	C2	121.0°	120.0°
C7	C6	H8	119.0°	119.9°
C11	C10	N2	101.2°	107.3°
C11	C10	C12	132.4°	126.4°
C4	C3	C2	119.0°	119.8°
C4	C3	F2	122.9°	120.1°
N1	C1	C2	115.0°	120.0°
N1	C1	O1	122.1°	120.0°
C1	N1	H9	120.0°	120.0°
C1	N1	H10	120.0°	120.0°
F1	C7	C2	116.5°	120.0°
C7	C2	C3	117.4°	119.7°
C7	C2	C1	123.6°	120.2°
C2	C3	F2	118.0°	120.1°
C3	C2	C1	118.9°	120.1°
N2	C10	C12	126.4°	126.4°
C2	C1	O1	122.9°	120.0°
C10	C12	C17	116.6°	120.1°
C10	C12	C13	124.0°	120.1°
C12	C17	C16	119.9°	119.9°
C17	C12	C13	119.4°	119.7°
C12	C17	H4	120.1°	120.0°
C17	C16	C15	122.3°	120.1°
C17	C16	H3	118.9°	119.9°
C16	C17	H4	120.0°	120.1°
C12	C13	C14	120.1°	119.9°
C12	C13	H2	120.0°	120.1°
C16	C15	C14	118.0°	120.2°
C16	C15	C18	117.8°	119.9°
C15	C16	H3	118.9°	119.9°
C13	C14	C15	120.4°	120.1°
C13	C14	H1	119.8°	120.0°
C14	C13	H2	119.9°	120.1°
C14	C15	C18	124.3°	119.9°
C15	C14	H1	119.8°	119.9°
C15	C18	F5	111.4°	109.5°
C15	C18	F3	113.1°	109.5°
C15	C18	F4	107.2°	109.4°
F5	C18	F3	103.6°	109.5°
F5	C18	F4	110.7°	109.5°
F3	C18	F4	110.9°	109.5°
H5	C8	H6	109.5°	109.4°
H9	N1	H10	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	O2	H5	118.6°	120.0°
C9	C8	O2	H6	118.6°	120.0°
C8	C9	O3	N2	177.3°	179.9°
C8	C9	O3	C11	178.0°	179.9°
C9	C8	O2	C4	166.5°	180.0°
C8	C9	N2	C10	177.2°	179.8°
C9	C8	H5	H6	124.0°	120.0°
O2	C8	C9	O3	53.7°	90.0°
C8	O2	C4	C5	6.7°	0.2°
O2	C8	C9	N2	123.1°	90.1°
C8	O2	C4	C3	173.9°	180.0°
O2	C8	H5	H6	124.0°	120.0°
C9	O3	C11	BR1	179.1°	179.9°
C9	O3	C11	C10	0.8°	0.2°
O3	C9	N2	C10	0.2°	0.1°
O3	C9	C8	H5	172.3°	30.0°
O3	C9	C8	H6	64.9°	149.9°
O3	C11	BR1	C10	179.9°	180.0°
C11	O3	C9	N2	0.7°	0.0°
O3	C11	C10	N2	0.7°	0.2°
O3	C11	C10	C12	177.5°	179.9°
BR1	C11	C10	N2	179.2°	179.8°
BR1	C11	C10	C12	2.3°	0.1°
C6	C5	C4	H7	180.0°	179.9°
C6	C5	C4	O2	179.1°	179.9°
C5	C6	C7	H8	180.0°	179.9°
C6	C5	C4	C3	0.3°	0.1°
C5	C6	C7	F1	179.9°	180.0°
C5	C6	C7	C2	0.7°	0.3°
C5	C4	O2	C3	179.4°	179.8°
C4	C5	C6	C7	0.5°	0.1°
C5	C4	C3	C2	1.0°	0.2°
C5	C4	C3	F2	179.4°	179.7°
C4	C5	C6	H8	179.5°	180.0°
C9	N2	C10	C11	0.3°	0.2°
C9	N2	C10	C12	177.3°	179.9°
N2	C9	C8	H5	4.5°	149.9°
N2	C9	C8	H6	118.3°	30.0°
O2	C4	C3	C2	178.5°	180.0°
O2	C4	C3	F2	0.0°	0.1°
C4	O2	C8	H5	47.9°	60.0°
C4	O2	C8	H6	74.9°	60.0°
O2	C4	C5	H7	0.9°	0.0°
C6	C7	F1	C2	179.2°	179.8°
C6	C7	C2	C3	0.1°	0.2°
C6	C7	C2	C1	177.5°	179.7°
C7	C6	C5	H7	179.5°	180.0°
C11	C10	N2	C12	177.1°	179.7°
C11	C10	C12	C17	143.9°	144.7°
C11	C10	C12	C13	35.3°	36.2°
C4	C3	C2	C7	0.7°	0.0°
C4	C3	C2	F2	178.5°	179.9°
C4	C3	C2	C1	178.4°	179.9°
C3	C4	C5	H7	179.7°	179.7°
N1	C1	C2	C7	115.5°	90.1°
N1	C1	C2	C3	62.0°	90.0°
N1	C1	C2	O1	180.0°	180.0°
C1	N1	H9	H10	180.0°	179.9°
F1	C7	C2	C3	179.3°	180.0°
F1	C7	C2	C1	1.7°	0.1°
F1	C7	C6	H8	0.1°	0.0°
C7	C2	C3	C1	177.7°	179.9°
C7	C2	C3	F2	179.3°	179.9°
C7	C2	C1	O1	64.4°	89.9°
C2	C7	C6	H8	179.2°	179.8°
C3	C2	C1	O1	118.0°	90.0°
F2	C3	C2	C1	3.0°	0.0°
N2	C10	C12	C17	32.2°	34.9°
N2	C10	C12	C13	148.5°	144.2°
C2	C1	N1	H9	180.0°	0.0°
C2	C1	N1	H10	0.1°	180.0°
C10	C12	C17	C13	179.3°	179.1°
C10	C12	C17	C16	179.5°	180.0°
C10	C12	C13	C14	179.4°	179.7°
C10	C12	C13	H2	0.6°	0.3°
C10	C12	C17	H4	0.5°	0.9°
O1	C1	N1	H9	0.0°	180.0°
O1	C1	N1	H10	180.0°	0.0°
C12	C17	C16	H4	180.0°	179.1°
C12	C17	C16	C15	0.5°	0.6°
C17	C12	C13	C14	0.1°	0.6°
C17	C12	C13	H2	179.9°	179.4°
C12	C17	C16	H3	179.6°	179.4°
C16	C17	C12	C13	0.2°	0.9°
C17	C16	C15	H3	180.0°	180.0°
C17	C16	C15	C14	0.6°	0.0°
C17	C16	C15	C18	179.6°	179.7°
C12	C13	C14	H2	180.0°	179.9°
C12	C13	C14	C15	0.2°	0.1°
C12	C13	C14	H1	179.8°	180.0°
C13	C12	C17	H4	179.8°	180.0°
C16	C15	C14	C13	0.5°	0.3°
C16	C15	C14	C18	179.0°	179.7°
C16	C15	C18	F5	19.6°	149.7°
C16	C15	C18	F3	135.9°	29.7°
C16	C15	C18	F4	101.6°	90.3°
C16	C15	C14	H1	179.5°	179.7°
C15	C16	C17	H4	179.5°	179.7°
C13	C14	C15	H1	180.0°	180.0°
C13	C14	C15	C18	179.4°	179.9°
C14	C15	C18	F5	161.4°	30.0°
C14	C15	C18	F3	45.2°	150.0°
C14	C15	C18	F4	77.4°	90.0°
C15	C14	C13	H2	179.8°	180.0°
C14	C15	C16	H3	179.4°	180.0°
C15	C18	F5	F3	121.9°	120.0°
C15	C18	F5	F4	119.2°	120.0°
C15	C18	F3	F4	120.4°	120.0°
C18	C15	C14	H1	0.6°	0.0°
C18	C15	C16	H3	0.4°	0.3°
F5	C18	F3	F4	118.8°	120.0°
H1	C14	C13	H2	0.2°	0.0°
H3	C16	C17	H4	0.4°	0.3°
H7	C5	C6	H8	0.5°	0.1°

Release date:	2017-08-02
Definition date:	2017-04-06
Last modified:	2017-07-28
Release status:	REL
Processing site:	PDBJ
Derived from:	5XDU