MZK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F2	C16	sing	1.40Å	1.37Å
F1	C16	sing	1.40Å	1.37Å
C16	C13	sing	1.51Å	1.49Å
C16	F3	sing	1.40Å	1.37Å
C15	C13	doub	1.38Å	1.40Å	Aromatic
C15	C12	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C12	C9	doub	1.39Å	1.39Å	Aromatic
C14	C11	doub	1.38Å	1.39Å	Aromatic
C9	C11	sing	1.39Å	1.40Å	Aromatic
C9	C6	sing	1.48Å	1.45Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C1	sing	1.38Å	1.40Å	Aromatic
C6	C10	sing	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
C2	C4	sing	1.53Å	1.52Å
C1	C3	doub	1.39Å	1.40Å	Aromatic
C10	C8	doub	1.38Å	1.40Å	Aromatic
C8	C3	sing	1.39Å	1.40Å	Aromatic
C3	N1	sing	1.40Å	1.41Å
N1	C7	sing	1.34Å	1.38Å
C4	C7	sing	1.51Å	1.52Å
C7	O1	doub	1.21Å	1.23Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	H8	sing	0.97Å	1.00Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F2	C16	F1	105.2°	109.5°
F2	C16	C13	113.5°	109.5°
F2	C16	F3	105.5°	109.5°
F1	C16	C13	113.7°	109.4°
F1	C16	F3	105.5°	109.5°
C13	C16	F3	112.6°	109.4°
C16	C13	C15	120.0°	119.9°
C16	C13	C14	120.1°	119.9°
C13	C15	C12	120.0°	120.2°
C15	C13	C14	119.9°	120.2°
C13	C15	H11	120.0°	119.9°
C15	C12	C9	120.1°	119.8°
C15	C12	H9	119.9°	120.1°
C12	C15	H11	120.0°	119.9°
C13	C14	C11	120.0°	120.1°
C13	C14	H10	120.0°	119.9°
C12	C9	C11	119.9°	119.7°
C12	C9	C6	120.2°	120.1°
C9	C12	H9	120.0°	120.1°
C14	C11	C9	120.0°	119.9°
C11	C14	H10	120.0°	119.9°
C14	C11	H12	120.0°	120.1°
C11	C9	C6	119.9°	120.2°
C9	C11	H12	120.0°	120.0°
C9	C6	C5	120.0°	120.1°
C9	C6	C10	119.9°	120.0°
C6	C5	C1	120.2°	119.9°
C5	C6	C10	120.1°	119.8°
C6	C5	H5	119.9°	120.0°
C5	C1	C2	121.1°	120.1°
C5	C1	C3	119.4°	120.1°
C1	C5	H5	119.9°	120.1°
C6	C10	C8	120.1°	120.0°
C6	C10	H6	120.0°	120.0°
C1	C2	C4	110.9°	109.5°
C2	C1	C3	119.4°	119.8°
C1	C2	H1	109.1°	109.4°
C1	C2	H2	109.1°	109.4°
C2	C4	C7	113.0°	109.9°
C4	C2	H1	109.1°	109.5°
C4	C2	H2	109.1°	109.5°
C2	C4	H3	108.6°	109.4°
C2	C4	H4	108.6°	109.4°
C1	C3	C8	120.5°	120.0°
C1	C3	N1	120.1°	119.9°
C10	C8	C3	119.7°	120.1°
C8	C10	H6	120.0°	120.0°
C10	C8	H7	120.2°	120.0°
C8	C3	N1	119.4°	120.1°
C3	C8	H7	120.2°	119.9°
C3	N1	C7	123.7°	120.5°
C3	N1	H8	118.2°	119.7°
N1	C7	C4	115.6°	120.8°
N1	C7	O1	123.0°	119.6°
C7	N1	H8	118.1°	119.8°
C4	C7	O1	121.3°	119.6°
C7	C4	H3	108.6°	109.4°
C7	C4	H4	108.6°	109.4°
H1	C2	H2	109.5°	109.4°
H3	C4	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F2	C16	F1	C13	124.8°	120.0°
F2	C16	F1	F3	111.3°	120.0°
F2	C16	C13	F3	119.8°	120.0°
F2	C16	C13	C15	50.8°	150.5°
F2	C16	C13	C14	129.2°	30.0°
F1	C16	C13	F3	120.0°	120.0°
F1	C16	C13	C15	171.0°	30.5°
F1	C16	C13	C14	8.9°	150.0°
C16	C13	C15	C14	180.0°	179.5°
C16	C13	C15	C12	180.0°	179.8°
C16	C13	C14	C11	180.0°	180.0°
C16	C13	C14	H10	0.0°	0.5°
C16	C13	C15	H11	0.0°	0.2°
F3	C16	C13	C15	69.0°	89.5°
F3	C16	C13	C14	111.0°	90.0°
C13	C15	C12	H11	180.0°	179.9°
C13	C15	C12	C9	0.0°	0.1°
C15	C13	C14	C11	0.0°	0.5°
C13	C15	C12	H9	180.0°	180.0°
C15	C13	C14	H10	180.0°	180.0°
C12	C15	C13	C14	0.0°	0.3°
C15	C12	C9	H9	180.0°	179.9°
C15	C12	C9	C11	0.0°	0.0°
C15	C12	C9	C6	179.9°	179.8°
C13	C14	C11	H10	180.0°	179.5°
C13	C14	C11	C9	0.0°	0.5°
C14	C13	C15	H11	180.0°	179.7°
C13	C14	C11	H12	180.0°	179.5°
C12	C9	C11	C14	0.0°	0.3°
C12	C9	C11	C6	180.0°	179.8°
C12	C9	C6	C5	3.6°	0.3°
C12	C9	C6	C10	175.9°	179.2°
C9	C12	C15	H11	180.0°	180.0°
C12	C9	C11	H12	180.0°	179.7°
C14	C11	C9	H12	180.0°	180.0°
C14	C11	C9	C6	179.9°	180.0°
C11	C9	C6	C5	176.4°	180.0°
C11	C9	C6	C10	4.1°	0.5°
C11	C9	C12	H9	180.0°	180.0°
C9	C11	C14	H10	180.0°	180.0°
C9	C6	C5	C10	179.5°	179.5°
C9	C6	C5	C1	179.7°	180.0°
C9	C6	C10	C8	179.7°	179.8°
C9	C6	C5	H5	0.3°	0.0°
C9	C6	C10	H6	0.3°	0.2°
C6	C9	C12	H9	0.1°	0.3°
C6	C9	C11	H12	0.1°	0.0°
C6	C5	C1	H5	180.0°	180.0°
C6	C5	C1	C2	175.7°	179.7°
C6	C5	C1	C3	0.5°	0.0°
C5	C6	C10	C8	0.2°	0.7°
C5	C6	C10	H6	179.8°	179.7°
C1	C5	C6	C10	0.8°	0.5°
C5	C1	C2	C3	175.3°	179.7°
C5	C1	C2	C4	153.0°	145.7°
C5	C1	C3	C8	0.5°	0.3°
C5	C1	C3	N1	178.8°	179.7°
C5	C1	C2	H1	32.8°	94.2°
C5	C1	C2	H2	86.8°	25.7°
C6	C10	C8	H6	180.0°	179.6°
C6	C10	C8	C3	0.8°	0.4°
C10	C6	C5	H5	179.1°	179.5°
C6	C10	C8	H7	179.2°	180.0°
C1	C2	C4	H1	120.2°	120.0°
C1	C2	C4	H2	120.2°	120.0°
C2	C1	C3	C8	174.8°	180.0°
C2	C1	C3	N1	3.5°	0.0°
C1	C2	C4	C7	47.9°	48.6°
C1	C2	H1	H2	119.3°	119.9°
C1	C2	C4	H3	72.6°	168.7°
C1	C2	C4	H4	168.5°	71.5°
C2	C1	C5	H5	4.3°	0.3°
C4	C2	C1	C3	31.8°	34.0°
C2	C4	C7	N1	37.8°	35.2°
C2	C4	C7	H3	120.5°	120.1°
C2	C4	C7	H4	120.5°	120.1°
C2	C4	C7	O1	146.9°	144.8°
C4	C2	H1	H2	119.3°	120.0°
C2	C4	H3	H4	118.4°	119.8°
C1	C3	C8	C10	1.2°	0.0°
C1	C3	C8	N1	178.3°	180.0°
C1	C3	N1	C7	9.3°	18.6°
C3	C1	C2	H1	152.0°	86.0°
C3	C1	C2	H2	88.5°	154.0°
C3	C1	C5	H5	179.5°	180.0°
C1	C3	C8	H7	178.8°	179.5°
C1	C3	N1	H8	170.6°	161.4°
C10	C8	C3	H7	180.0°	179.5°
C10	C8	C3	N1	179.4°	179.9°
C8	C3	N1	C7	172.4°	161.4°
C3	C8	C10	H6	179.2°	180.0°
C8	C3	N1	H8	7.6°	18.6°
C3	N1	C7	H8	180.0°	180.0°
C3	N1	C7	C4	8.8°	0.7°
C3	N1	C7	O1	176.0°	179.3°
N1	C3	C8	H7	0.6°	0.5°
N1	C7	C4	O1	175.2°	180.0°
N1	C7	C4	H3	82.7°	155.3°
N1	C7	C4	H4	158.4°	84.9°
C7	C4	C2	H1	168.2°	71.4°
C7	C4	C2	H2	72.3°	168.6°
C7	C4	H3	H4	118.4°	119.8°
C4	C7	N1	H8	171.2°	179.3°
O1	C7	C4	H3	92.6°	24.7°
O1	C7	C4	H4	26.4°	95.1°
O1	C7	N1	H8	4.0°	0.7°
H1	C2	C4	H3	47.6°	48.7°
H1	C2	C4	H4	71.3°	168.5°
H2	C2	C4	H3	167.2°	71.2°
H2	C2	C4	H4	48.3°	48.6°
H6	C10	C8	H7	0.8°	0.4°
H9	C12	C15	H11	0.0°	0.1°
H10	C14	C11	H12	0.0°	0.0°

Release date:	2020-03-04
Definition date:	2019-10-29
Last modified:	2020-02-28
Release status:	REL
Processing site:	PDBE
Derived from:	6TA3