405

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C8	sing	1.47Å	1.46Å
F1	C15	sing	1.40Å	1.33Å
C8	C7	sing	1.53Å	1.52Å
C11	C10	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
C15	C12	sing	1.51Å	1.49Å
C15	F2	sing	1.40Å	1.33Å
C15	F	sing	1.40Å	1.33Å
C12	C13	doub	1.38Å	1.39Å	Aromatic
C9	O	sing	1.36Å	1.38Å
C9	C14	doub	1.39Å	1.39Å	Aromatic
O	C6	sing	1.43Å	1.44Å
C7	C6	sing	1.53Å	1.53Å
C6	C3	sing	1.51Å	1.51Å
C13	C14	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C	doub	1.38Å	1.38Å	Aromatic
C5	C	sing	1.38Å	1.38Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
N	H10	sing	1.01Å	1.00Å
N	H11	sing	1.01Å	1.00Å
C2	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å
C4	H15	sing	1.08Å	1.08Å
C5	H16	sing	1.08Å	1.08Å
C	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C8	C7	113.0°	109.5°
N	C8	H8	108.6°	109.5°
N	C8	H9	108.6°	109.5°
C8	N	H10	109.5°	111.0°
C8	N	H11	109.5°	111.0°
F1	C15	C12	112.8°	109.5°
F1	C15	F2	105.9°	109.5°
F1	C15	F	106.1°	109.5°
C8	C7	C6	113.5°	109.5°
C8	C7	H6	108.5°	109.5°
C8	C7	H7	108.5°	109.5°
C7	C8	H8	108.6°	109.5°
C7	C8	H9	108.6°	109.4°
C10	C11	C12	121.0°	120.1°
C11	C10	C9	119.8°	119.9°
C10	C11	H1	119.5°	120.0°
C11	C10	H2	120.2°	120.0°
C11	C12	C15	120.6°	119.9°
C11	C12	C13	118.5°	120.1°
C12	C11	H1	119.5°	120.0°
C10	C9	O	121.1°	120.0°
C10	C9	C14	119.8°	119.9°
C9	C10	H2	120.1°	120.0°
C12	C15	F2	112.4°	109.5°
C12	C15	F	113.1°	109.4°
C15	C12	C13	120.8°	120.0°
F2	C15	F	106.0°	109.5°
C12	C13	C14	121.0°	120.1°
C12	C13	H3	119.5°	119.9°
O	C9	C14	119.1°	120.1°
C9	O	C6	115.8°	116.9°
C9	C14	C13	119.8°	119.9°
C9	C14	H4	120.1°	120.0°
O	C6	C7	106.8°	109.5°
O	C6	C3	110.3°	109.4°
O	C6	H5	109.4°	109.5°
C7	C6	C3	113.5°	109.4°
C7	C6	H5	108.2°	109.5°
C6	C7	H6	108.4°	109.5°
C6	C7	H7	108.5°	109.5°
C6	C3	C2	120.3°	120.0°
C6	C3	C4	121.2°	120.0°
C3	C6	H5	108.5°	109.5°
C14	C13	H3	119.5°	120.0°
C13	C14	H4	120.1°	120.0°
C2	C3	C4	118.4°	120.0°
C3	C2	C1	120.7°	120.0°
C3	C2	H13	119.6°	120.0°
C3	C4	C5	120.8°	120.0°
C3	C4	H15	119.6°	120.0°
C2	C1	C	120.3°	120.0°
C1	C2	H13	119.6°	120.0°
C2	C1	H14	119.9°	120.0°
C4	C5	C	120.2°	120.0°
C5	C4	H15	119.6°	120.0°
C4	C5	H16	119.9°	120.0°
C1	C	C5	119.6°	120.1°
C	C1	H14	119.9°	120.0°
C1	C	H17	120.2°	120.0°
C	C5	H16	119.9°	120.1°
C5	C	H17	120.2°	120.0°
H6	C7	H7	109.5°	109.5°
H8	C8	H9	109.5°	109.5°
H10	N	H11	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C8	C7	H8	120.5°	120.0°
N	C8	C7	H9	120.5°	120.0°
N	C8	C7	C6	116.1°	180.0°
N	C8	C7	H6	123.3°	60.0°
N	C8	C7	H7	4.5°	60.0°
N	C8	H8	H9	118.4°	120.0°
C8	N	H10	H11	120.0°	124.0°
F1	C15	C12	C11	47.6°	30.3°
F1	C15	C12	F2	119.6°	120.1°
F1	C15	C12	F	120.4°	120.0°
F1	C15	F2	F	112.4°	120.0°
F1	C15	C12	C13	134.0°	150.0°
C8	C7	C6	O	80.7°	65.0°
C8	C7	C6	H6	120.6°	120.0°
C8	C7	C6	H7	120.6°	120.0°
C8	C7	C6	C3	157.4°	175.0°
C8	C7	C6	H5	36.9°	55.0°
C8	C7	H6	H7	118.2°	120.0°
C7	C8	H8	H9	118.4°	120.0°
C7	C8	N	H10	180.0°	180.0°
C7	C8	N	H11	60.0°	56.0°
C10	C11	C12	H1	180.0°	179.9°
C11	C10	C9	H2	180.0°	180.0°
C10	C11	C12	C15	180.0°	179.9°
C10	C11	C12	C13	1.7°	0.2°
C11	C10	C9	O	179.7°	180.0°
C11	C10	C9	C14	1.6°	0.3°
C12	C11	C10	C9	1.6°	0.1°
C11	C12	C15	C13	178.3°	179.7°
C11	C12	C15	F2	72.0°	89.8°
C11	C12	C15	F	168.0°	150.2°
C11	C12	C13	C14	1.7°	0.2°
C12	C11	C10	H2	178.4°	180.0°
C11	C12	C13	H3	178.3°	179.8°
C10	C9	O	C14	178.7°	179.7°
C10	C9	O	C6	74.2°	174.4°
C10	C9	C14	C13	1.7°	0.3°
C9	C10	C11	H1	178.4°	179.9°
C10	C9	C14	H4	178.3°	179.8°
C12	C15	F2	F	124.0°	119.9°
C15	C12	C13	C14	179.9°	180.0°
C15	C12	C11	H1	0.0°	0.0°
C15	C12	C13	H3	0.1°	0.1°
F2	C15	C12	C13	106.3°	89.9°
F	C15	C12	C13	13.6°	30.0°
C12	C13	C14	C9	1.8°	0.0°
C12	C13	C14	H3	180.0°	180.0°
C13	C12	C11	H1	178.3°	179.7°
C12	C13	C14	H4	178.2°	179.9°
C9	O	C6	C7	175.6°	99.3°
C9	O	C6	C3	60.6°	140.8°
O	C9	C14	C13	179.6°	180.0°
O	C9	C10	H2	0.3°	0.0°
O	C9	C14	H4	0.5°	0.1°
C9	O	C6	H5	58.7°	20.8°
C14	C9	O	C6	107.1°	5.3°
C9	C14	C13	H4	180.0°	179.9°
C14	C9	C10	H2	178.4°	179.7°
C9	C14	C13	H3	178.2°	180.0°
O	C6	C7	C3	121.9°	120.0°
O	C6	C7	H5	117.6°	120.0°
O	C6	C3	H5	119.8°	120.0°
O	C6	C3	C2	116.9°	145.0°
O	C6	C3	C4	58.1°	35.3°
O	C6	C7	H6	158.7°	54.9°
O	C6	C7	H7	39.9°	175.0°
C7	C6	C3	H5	120.3°	120.0°
C7	C6	C3	C2	123.2°	95.0°
C7	C6	C3	C4	61.8°	84.7°
C6	C7	H6	H7	118.1°	120.0°
C6	C7	C8	H8	4.4°	60.0°
C6	C7	C8	H9	123.4°	60.0°
C6	C3	C2	C4	175.1°	179.8°
C6	C3	C2	C1	177.8°	180.0°
C6	C3	C4	C5	177.4°	180.0°
C3	C6	C7	H6	36.9°	65.0°
C3	C6	C7	H7	81.9°	55.0°
C6	C3	C2	H13	2.3°	0.0°
C6	C3	C4	H15	2.6°	0.0°
C3	C2	C1	H13	180.0°	180.0°
C2	C3	C4	C5	2.3°	0.3°
C3	C2	C1	C	1.5°	0.1°
C2	C3	C6	H5	2.9°	25.0°
C3	C2	C1	H14	178.5°	180.0°
C2	C3	C4	H15	177.7°	179.7°
C4	C3	C2	C1	2.6°	0.2°
C3	C4	C5	H15	180.0°	180.0°
C3	C4	C5	C	0.9°	0.0°
C4	C3	C6	H5	177.9°	155.3°
C4	C3	C2	H13	177.4°	179.7°
C3	C4	C5	H16	179.2°	180.0°
C2	C1	C	H14	180.0°	179.9°
C2	C1	C	C5	0.0°	0.3°
C2	C1	C	H17	180.0°	179.9°
C4	C5	C	C1	0.3°	0.3°
C4	C5	C	H16	180.0°	180.0°
C4	C5	C	H17	179.7°	180.0°
C1	C	C5	H17	180.0°	179.7°
C	C1	C2	H13	178.5°	180.0°
C1	C	C5	H16	179.7°	179.7°
C5	C	C1	H14	180.0°	179.8°
C	C5	C4	H15	179.1°	180.0°
H1	C11	C10	H2	1.6°	0.1°
H3	C13	C14	H4	1.8°	0.0°
H5	C6	C7	H6	83.7°	175.0°
H5	C6	C7	H7	157.6°	65.0°
H6	C7	C8	H8	116.2°	180.0°
H6	C7	C8	H9	2.8°	60.0°
H7	C7	C8	H8	125.0°	60.0°
H7	C7	C8	H9	116.0°	180.0°
H8	C8	N	H10	59.5°	60.0°
H8	C8	N	H11	60.5°	176.0°
H9	C8	N	H10	59.5°	60.0°
H9	C8	N	H11	179.5°	63.9°
H13	C2	C1	H14	1.5°	0.1°
H14	C1	C	H17	0.0°	0.1°
H15	C4	C5	H16	0.8°	0.0°
H16	C5	C	H17	0.3°	0.0°

Release date:	2015-03-18
Definition date:	2014-12-22
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	4XDK