9GZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C15	sing	1.35Å	1.34Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.39Å	1.40Å	Aromatic
O1	C7	doub	1.22Å	1.27Å
C17	C12	sing	1.39Å	1.39Å	Aromatic
C12	C2	sing	1.48Å	1.49Å
C1	C2	doub	1.39Å	1.41Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C7	C6	sing	1.47Å	1.50Å
C7	O3	sing	1.35Å	1.27Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C6	C5	doub	1.40Å	1.40Å	Aromatic
C3	N1	sing	1.40Å	1.42Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
C5	C4	sing	1.39Å	1.41Å	Aromatic
C5	O2	sing	1.36Å	1.37Å
N1	C11	sing	1.37Å	1.38Å	Aromatic
N1	C8	sing	1.37Å	1.38Å	Aromatic
C4	I1	sing	2.09Å	2.14Å
C11	C10	doub	1.35Å	1.38Å	Aromatic
C8	C9	doub	1.35Å	1.38Å	Aromatic
C10	C9	sing	1.41Å	1.41Å	Aromatic
C8	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
O2	H10	sing	0.97Å	0.95Å
O3	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C15	C14	120.3°	119.9°
F1	C15	C16	119.1°	119.9°
C14	C15	C16	120.6°	120.2°
C15	C14	C13	119.4°	120.1°
C15	C14	H7	120.3°	120.0°
C15	C16	C17	119.0°	120.1°
C15	C16	H8	120.5°	120.0°
C14	C13	C12	121.5°	119.9°
C14	C13	H3	119.3°	120.0°
C13	C14	H7	120.3°	119.9°
C16	C17	C12	122.4°	119.9°
C16	C17	H4	118.8°	120.0°
C17	C16	H8	120.5°	119.9°
C13	C12	C17	117.0°	119.8°
C13	C12	C2	120.3°	120.1°
C12	C13	H3	119.3°	120.1°
O1	C7	C6	116.9°	120.0°
O1	C7	O3	126.5°	120.0°
C17	C12	C2	122.7°	120.1°
C12	C17	H4	118.8°	120.1°
C12	C2	C1	115.6°	120.0°
C12	C2	C3	128.0°	120.0°
C2	C1	C6	123.6°	119.8°
C1	C2	C3	116.3°	120.0°
C2	C1	H5	118.2°	120.1°
C1	C6	C7	119.2°	120.0°
C1	C6	C5	118.7°	119.9°
C6	C1	H5	118.2°	120.1°
C6	C7	O3	116.6°	120.0°
C7	C6	C5	122.1°	120.1°
C7	O3	H11	109.5°	117.0°
C2	C3	N1	122.6°	119.9°
C2	C3	C4	120.9°	120.1°
C6	C5	C4	120.3°	120.0°
C6	C5	O2	119.0°	120.0°
N1	C3	C4	116.4°	119.9°
C3	N1	C11	124.0°	125.7°
C3	N1	C8	128.1°	125.7°
C3	C4	C5	120.1°	120.1°
C3	C4	I1	122.6°	119.9°
C4	C5	O2	120.7°	120.0°
C5	C4	I1	117.4°	119.9°
C5	O2	H10	109.5°	114.0°
C11	N1	C8	107.9°	108.7°
N1	C11	C10	108.9°	108.2°
N1	C11	H6	125.6°	125.9°
N1	C8	C9	108.7°	108.2°
N1	C8	H1	125.7°	125.9°
C11	C10	C9	107.1°	107.5°
C11	C10	H2	126.4°	126.2°
C10	C11	H6	125.6°	125.9°
C8	C9	C10	107.4°	107.5°
C9	C8	H1	125.6°	125.9°
C8	C9	H9	126.3°	126.3°
C9	C10	H2	126.5°	126.3°
C10	C9	H9	126.3°	126.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C15	C14	C16	179.9°	179.9°
F1	C15	C14	C13	179.5°	179.9°
F1	C15	C16	C17	178.9°	179.8°
F1	C15	C14	H7	0.5°	0.0°
F1	C15	C16	H8	1.1°	0.0°
C15	C14	C13	H7	180.0°	180.0°
C14	C15	C16	C17	1.1°	0.3°
C15	C14	C13	C12	0.0°	0.0°
C15	C14	C13	H3	180.0°	179.8°
C14	C15	C16	H8	179.0°	179.9°
C16	C15	C14	C13	0.5°	0.0°
C15	C16	C17	H8	180.0°	179.8°
C15	C16	C17	C12	1.3°	0.5°
C15	C16	C17	H4	178.8°	180.0°
C16	C15	C14	H7	179.5°	179.9°
C14	C13	C12	H3	180.0°	179.8°
C14	C13	C12	C17	0.2°	0.2°
C14	C13	C12	C2	179.4°	179.8°
C16	C17	C12	C13	0.8°	0.5°
C16	C17	C12	H4	180.0°	179.5°
C16	C17	C12	C2	178.7°	179.5°
C13	C12	C17	C2	179.5°	180.0°
C13	C12	C2	C1	62.9°	50.0°
C13	C12	C2	C3	116.3°	130.2°
C13	C12	C17	H4	179.2°	180.0°
C12	C13	C14	H7	180.0°	180.0°
O1	C7	C6	C1	1.7°	180.0°
O1	C7	C6	O3	179.7°	180.0°
O1	C7	C6	C5	178.6°	0.0°
O1	C7	O3	H11	0.0°	0.0°
C17	C12	C2	C1	116.7°	130.0°
C17	C12	C2	C3	64.2°	49.8°
C17	C12	C13	H3	179.8°	180.0°
C12	C17	C16	H8	178.8°	179.7°
C12	C2	C1	C3	179.2°	179.8°
C12	C2	C1	C6	179.5°	180.0°
C12	C2	C3	N1	1.7°	0.2°
C12	C2	C3	C4	179.5°	179.8°
C2	C12	C13	H3	0.6°	0.0°
C2	C12	C17	H4	1.2°	0.0°
C12	C2	C1	H5	0.5°	0.3°
C2	C1	C6	H5	180.0°	179.8°
C2	C1	C6	C7	179.9°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C1	C2	C3	N1	179.2°	180.0°
C1	C2	C3	C4	0.4°	0.4°
C1	C6	C7	C5	179.7°	180.0°
C1	C6	C7	O3	178.6°	0.0°
C6	C1	C2	C3	0.3°	0.2°
C1	C6	C5	C4	0.5°	0.0°
C1	C6	C5	O2	179.8°	180.0°
C7	C6	C5	C4	179.8°	180.0°
C7	C6	C5	O2	0.5°	0.0°
C7	C6	C1	H5	0.1°	0.2°
C6	C7	O3	H11	179.7°	180.0°
O3	C7	C6	C5	1.1°	180.0°
C2	C3	N1	C4	178.9°	179.6°
C2	C3	C4	C5	0.1°	0.5°
C2	C3	N1	C11	107.1°	115.0°
C2	C3	N1	C8	75.0°	64.7°
C2	C3	C4	I1	179.7°	179.8°
C3	C2	C1	H5	179.7°	180.0°
C6	C5	C4	C3	0.4°	0.2°
C6	C5	C4	O2	179.3°	180.0°
C6	C5	C4	I1	179.2°	180.0°
C5	C6	C1	H5	179.8°	179.7°
C6	C5	O2	H10	180.0°	90.0°
N1	C3	C4	C5	179.0°	180.0°
C3	N1	C11	C8	178.2°	179.7°
N1	C3	C4	I1	1.5°	0.2°
C3	N1	C11	C10	178.7°	179.8°
C3	N1	C8	C9	178.5°	179.8°
C3	N1	C8	H1	1.5°	0.2°
C3	N1	C11	H6	1.3°	0.3°
C3	C4	C5	I1	179.6°	179.8°
C3	C4	C5	O2	179.6°	179.8°
C4	C3	N1	C11	71.7°	65.5°
C4	C3	N1	C8	106.1°	114.9°
C4	C5	O2	H10	0.7°	90.0°
O2	C5	C4	I1	0.1°	0.0°
N1	C11	C10	H6	180.0°	179.9°
C11	N1	C8	C9	0.4°	0.1°
N1	C11	C10	C9	0.4°	0.0°
C11	N1	C8	H1	179.6°	180.0°
N1	C11	C10	H2	179.6°	180.0°
C8	N1	C11	C10	0.5°	0.1°
N1	C8	C9	H1	180.0°	180.0°
N1	C8	C9	C10	0.2°	0.0°
C8	N1	C11	H6	179.6°	180.0°
N1	C8	C9	H9	179.8°	180.0°
C11	C10	C9	C8	0.1°	0.0°
C11	C10	C9	H2	180.0°	180.0°
C11	C10	C9	H9	179.9°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	H2	179.9°	180.0°
C10	C9	C8	H1	179.9°	180.0°
C9	C10	C11	H6	179.7°	180.0°
H1	C8	C9	H9	0.1°	0.0°
H2	C10	C11	H6	0.3°	0.1°
H2	C10	C9	H9	0.1°	0.0°
H3	C13	C14	H7	0.0°	0.2°
H4	C17	C16	H8	1.2°	0.2°

Release date:	2018-05-09
Definition date:	2017-05-18
Last modified:	2018-05-04
Release status:	REL
Processing site:	EBI
Derived from:	5O1C