4F1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C	doub	1.21Å	0.00Å
O	C	sing	1.35Å	0.00Å
C	C1	sing	1.48Å	0.00Å
C1	C4	doub	1.40Å	0.00Å	Aromatic
C1	C2	sing	1.40Å	0.00Å	Aromatic
C4	C5	sing	1.38Å	0.00Å	Aromatic
C2	C3	doub	1.38Å	0.00Å	Aromatic
C5	C6	doub	1.40Å	0.00Å	Aromatic
C3	C6	sing	1.40Å	0.00Å	Aromatic
C6	C7	sing	1.48Å	0.00Å
C12	C11	doub	1.38Å	0.00Å	Aromatic
C12	C13	sing	1.38Å	0.00Å	Aromatic
C11	C10	sing	1.38Å	0.00Å	Aromatic
C7	N	doub	1.31Å	0.00Å	Aromatic
C7	C21	sing	1.47Å	0.00Å	Aromatic
C13	C14	doub	1.38Å	0.00Å	Aromatic
N	N1	sing	1.40Å	0.00Å	Aromatic
F	C15	sing	1.40Å	0.00Å
C10	CL	sing	1.74Å	0.00Å
C10	C9	doub	1.40Å	0.00Å	Aromatic
C14	C9	sing	1.40Å	0.00Å	Aromatic
C14	C15	sing	1.51Å	0.00Å
C9	C8	sing	1.48Å	0.00Å
C21	C20	doub	1.40Å	0.00Å	Aromatic
C21	C16	sing	1.41Å	0.00Å	Aromatic
C15	F2	sing	1.40Å	0.00Å
C15	F1	sing	1.40Å	0.00Å
N1	C8	sing	1.35Å	0.00Å
N1	C16	sing	1.38Å	0.00Å	Aromatic
C20	C19	sing	1.37Å	0.00Å	Aromatic
C8	O2	doub	1.22Å	0.00Å
C16	C17	doub	1.39Å	0.00Å	Aromatic
C19	C18	doub	1.39Å	0.00Å	Aromatic
C17	C18	sing	1.38Å	0.00Å	Aromatic
C4	H1	sing	1.08Å	0.00Å
C5	H2	sing	1.08Å	0.00Å
C13	H3	sing	1.08Å	0.00Å
C17	H4	sing	1.08Å	0.00Å
C20	H5	sing	1.08Å	0.00Å
C12	H6	sing	1.08Å	0.00Å
C11	H7	sing	1.08Å	0.00Å
C19	H8	sing	1.08Å	0.00Å
C18	H9	sing	1.08Å	0.00Å
C3	H10	sing	1.08Å	0.00Å
C2	H11	sing	1.08Å	0.00Å
O	H12	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C	O	90.0°	120.0°
O1	C	C1	90.0°	120.0°
O	C	C1	90.0°	120.0°
C	O	H12	90.0°	117.0°
C	C1	C4	90.0°	120.0°
C	C1	C2	90.0°	120.0°
C4	C1	C2	90.0°	120.0°
C1	C4	C5	90.0°	119.9°
C1	C4	H1	90.0°	120.0°
C1	C2	C3	90.0°	119.9°
C1	C2	H11	90.0°	120.0°
C4	C5	C6	90.0°	120.0°
C5	C4	H1	90.0°	120.0°
C4	C5	H2	90.0°	120.0°
C2	C3	C6	90.0°	120.0°
C2	C3	H10	90.0°	120.0°
C3	C2	H11	90.0°	120.0°
C5	C6	C3	90.0°	120.0°
C5	C6	C7	90.0°	120.0°
C6	C5	H2	90.0°	120.0°
C3	C6	C7	90.0°	120.0°
C6	C3	H10	90.0°	120.0°
C6	C7	N	90.0°	126.2°
C6	C7	C21	90.0°	126.2°
C11	C12	C13	90.0°	120.3°
C12	C11	C10	90.0°	120.1°
C11	C12	H6	90.0°	119.8°
C12	C11	H7	90.0°	120.0°
C12	C13	C14	90.0°	120.2°
C12	C13	H3	90.0°	119.9°
C13	C12	H6	90.0°	119.8°
C11	C10	CL	90.0°	120.1°
C11	C10	C9	90.0°	119.8°
C10	C11	H7	90.0°	119.9°
N	C7	C21	90.0°	107.6°
C7	N	N1	90.0°	110.0°
C7	C21	C20	90.0°	133.9°
C7	C21	C16	90.0°	106.3°
C13	C14	C9	90.0°	119.9°
C13	C14	C15	90.0°	120.1°
C14	C13	H3	90.0°	119.9°
N	N1	C8	90.0°	125.4°
N	N1	C16	90.0°	109.2°
F	C15	C14	90.0°	109.5°
F	C15	F2	90.0°	109.4°
F	C15	F1	90.0°	109.5°
CL	C10	C9	90.0°	120.1°
C10	C9	C14	90.0°	119.6°
C10	C9	C8	90.0°	120.2°
C9	C14	C15	90.0°	120.0°
C14	C9	C8	90.0°	120.1°
C14	C15	F2	90.0°	109.4°
C14	C15	F1	90.0°	109.5°
C9	C8	N1	90.0°	120.0°
C9	C8	O2	90.0°	120.0°
C20	C21	C16	90.0°	119.8°
C21	C20	C19	90.0°	119.8°
C21	C20	H5	90.0°	120.1°
C21	C16	N1	90.0°	106.8°
C21	C16	C17	90.0°	119.5°
F2	C15	F1	90.0°	109.4°
C8	N1	C16	90.0°	125.4°
N1	C8	O2	90.0°	120.0°
N1	C16	C17	90.0°	133.7°
C20	C19	C18	90.0°	120.6°
C19	C20	H5	90.0°	120.1°
C20	C19	H8	90.0°	119.7°
C16	C17	C18	90.0°	119.8°
C16	C17	H4	90.0°	120.1°
C19	C18	C17	90.0°	120.6°
C18	C19	H8	90.0°	119.7°
C19	C18	H9	90.0°	119.8°
C18	C17	H4	90.0°	120.1°
C17	C18	H9	90.0°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C	O	C1	90.0°	179.9°
O1	C	C1	C4	90.0°	0.0°
O1	C	C1	C2	90.0°	179.5°
O1	C	O	H12	90.0°	0.1°
O	C	C1	C4	90.0°	179.9°
O	C	C1	C2	90.0°	0.4°
C	C1	C4	C2	90.0°	179.5°
C	C1	C4	C5	90.0°	180.0°
C	C1	C2	C3	90.0°	180.0°
C	C1	C4	H1	90.0°	0.2°
C	C1	C2	H11	90.0°	0.2°
C1	C	O	H12	90.0°	180.0°
C1	C4	C5	H1	90.0°	179.7°
C4	C1	C2	C3	90.0°	0.5°
C1	C4	C5	C6	90.0°	0.3°
C1	C4	C5	H2	90.0°	179.8°
C4	C1	C2	H11	90.0°	179.7°
C2	C1	C4	C5	90.0°	0.5°
C1	C2	C3	H11	90.0°	179.8°
C1	C2	C3	C6	90.0°	0.3°
C2	C1	C4	H1	90.0°	179.8°
C1	C2	C3	H10	90.0°	179.8°
C4	C5	C6	H2	90.0°	179.9°
C4	C5	C6	C3	90.0°	0.1°
C4	C5	C6	C7	90.0°	180.0°
C2	C3	C6	C5	90.0°	0.1°
C2	C3	C6	H10	90.0°	179.9°
C2	C3	C6	C7	90.0°	180.0°
C5	C6	C3	C7	90.0°	179.9°
C5	C6	C7	N	90.0°	35.1°
C5	C6	C7	C21	90.0°	145.2°
C6	C5	C4	H1	90.0°	180.0°
C5	C6	C3	H10	90.0°	180.0°
C3	C6	C7	N	90.0°	145.0°
C3	C6	C7	C21	90.0°	34.7°
C3	C6	C5	H2	90.0°	180.0°
C6	C3	C2	H11	90.0°	179.9°
C6	C7	N	C21	90.0°	179.8°
C6	C7	N	N1	90.0°	180.0°
C6	C7	C21	C20	90.0°	0.1°
C6	C7	C21	C16	90.0°	179.8°
C7	C6	C5	H2	90.0°	0.1°
C7	C6	C3	H10	90.0°	0.1°
C11	C12	C13	H6	90.0°	180.0°
C12	C11	C10	H7	90.0°	180.0°
C11	C12	C13	C14	90.0°	0.2°
C12	C11	C10	CL	90.0°	180.0°
C12	C11	C10	C9	90.0°	0.2°
C11	C12	C13	H3	90.0°	180.0°
C13	C12	C11	C10	90.0°	0.0°
C12	C13	C14	H3	90.0°	179.9°
C12	C13	C14	C9	90.0°	0.2°
C12	C13	C14	C15	90.0°	179.8°
C13	C12	C11	H7	90.0°	180.0°
C11	C10	CL	C9	90.0°	179.8°
C11	C10	C9	C14	90.0°	0.3°
C11	C10	C9	C8	90.0°	179.8°
C10	C11	C12	H6	90.0°	180.0°
N	C7	C21	C20	90.0°	179.9°
N	C7	C21	C16	90.0°	0.0°
C7	N	N1	C8	90.0°	180.0°
C7	N	N1	C16	90.0°	0.3°
C21	C7	N	N1	90.0°	0.2°
C7	C21	C20	C16	90.0°	179.9°
C7	C21	C16	N1	90.0°	0.2°
C7	C21	C20	C19	90.0°	179.6°
C7	C21	C16	C17	90.0°	179.8°
C7	C21	C20	H5	90.0°	0.2°
C13	C14	C15	F	90.0°	119.9°
C13	C14	C9	C10	90.0°	0.1°
C13	C14	C9	C15	90.0°	179.9°
C13	C14	C9	C8	90.0°	180.0°
C13	C14	C15	F2	90.0°	0.1°
C13	C14	C15	F1	90.0°	120.0°
C14	C13	C12	H6	90.0°	179.8°
N	N1	C8	C9	90.0°	4.8°
N	N1	C16	C21	90.0°	0.3°
N	N1	C8	C16	90.0°	179.7°
N	N1	C8	O2	90.0°	175.3°
N	N1	C16	C17	90.0°	179.7°
F	C15	C14	C9	90.0°	60.0°
F	C15	C14	F2	90.0°	120.0°
F	C15	C14	F1	90.0°	120.1°
F	C15	F2	F1	90.0°	120.0°
CL	C10	C9	C14	90.0°	180.0°
CL	C10	C9	C8	90.0°	0.0°
CL	C10	C11	H7	90.0°	0.0°
C10	C9	C14	C8	90.0°	180.0°
C10	C9	C14	C15	90.0°	180.0°
C10	C9	C8	N1	90.0°	85.0°
C10	C9	C8	O2	90.0°	94.9°
C9	C10	C11	H7	90.0°	179.8°
C9	C14	C15	F2	90.0°	180.0°
C9	C14	C15	F1	90.0°	60.1°
C14	C9	C8	N1	90.0°	94.9°
C14	C9	C8	O2	90.0°	85.1°
C9	C14	C13	H3	90.0°	180.0°
C15	C14	C9	C8	90.0°	0.1°
C14	C15	F2	F1	90.0°	120.0°
C15	C14	C13	H3	90.0°	0.1°
C9	C8	N1	O2	90.0°	179.9°
C9	C8	N1	C16	90.0°	174.9°
C20	C21	C16	N1	90.0°	179.9°
C21	C20	C19	H5	90.0°	179.8°
C20	C21	C16	C17	90.0°	0.1°
C21	C20	C19	C18	90.0°	0.3°
C21	C20	C19	H8	90.0°	179.8°
C21	C16	N1	C8	90.0°	180.0°
C21	C16	N1	C17	90.0°	180.0°
C16	C21	C20	C19	90.0°	0.2°
C21	C16	C17	C18	90.0°	0.0°
C21	C16	C17	H4	90.0°	180.0°
C16	C21	C20	H5	90.0°	180.0°
C8	N1	C16	C17	90.0°	0.0°
C16	N1	C8	O2	90.0°	5.0°
N1	C16	C17	C18	90.0°	180.0°
N1	C16	C17	H4	90.0°	0.1°
C20	C19	C18	H8	90.0°	179.9°
C20	C19	C18	C17	90.0°	0.2°
C20	C19	C18	H9	90.0°	179.9°
C16	C17	C18	C19	90.0°	0.0°
C16	C17	C18	H4	90.0°	179.9°
C16	C17	C18	H9	90.0°	180.0°
C19	C18	C17	H9	90.0°	179.9°
C19	C18	C17	H4	90.0°	179.9°
C18	C19	C20	H5	90.0°	179.9°
C17	C18	C19	H8	90.0°	179.9°
H1	C4	C5	H2	90.0°	0.1°
H3	C13	C12	H6	90.0°	0.1°
H4	C17	C18	H9	90.0°	0.0°
H5	C20	C19	H8	90.0°	0.0°
H6	C12	C11	H7	90.0°	0.1°
H8	C19	C18	H9	90.0°	0.0°
H10	C3	C2	H11	90.0°	0.0°

Release date:	2015-12-16
Definition date:	2015-03-13
Last modified:	2015-12-11
Release status:	REL
Processing site:	EBI