953

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C25	sing	1.74Å	1.73Å
C25	C24	sing	1.38Å	1.39Å	Aromatic
C25	C16	doub	1.40Å	1.42Å	Aromatic
C24	C23	doub	1.38Å	1.34Å	Aromatic
C23	C18	sing	1.38Å	1.41Å	Aromatic
C18	C19	sing	1.51Å	1.50Å
C18	C17	doub	1.38Å	1.38Å	Aromatic
C19	F22	sing	1.40Å	1.32Å
C19	F21	sing	1.40Å	1.33Å
C19	F20	sing	1.40Å	1.32Å
C17	C16	sing	1.40Å	1.37Å	Aromatic
C16	C15	sing	1.48Å	1.47Å
C15	N1	sing	1.36Å	1.38Å	Aromatic
C15	C11	doub	1.39Å	1.41Å	Aromatic
N1	C2	sing	1.38Å	1.36Å	Aromatic
C11	C12	sing	1.47Å	1.52Å
C11	C10	sing	1.41Å	1.40Å	Aromatic
C12	N14	sing	1.35Å	1.28Å
C12	O13	doub	1.22Å	1.25Å
C10	C2	doub	1.36Å	1.42Å	Aromatic
C2	C3	sing	1.48Å	1.47Å
C3	C9	doub	1.40Å	1.38Å	Aromatic
C3	N4	sing	1.33Å	1.37Å	Aromatic
C9	C8	sing	1.38Å	1.37Å	Aromatic
C8	N7	doub	1.32Å	1.35Å	Aromatic
N7	C5	sing	1.33Å	1.37Å	Aromatic
C5	N4	doub	1.32Å	1.35Å	Aromatic
C5	N6	sing	1.38Å	1.38Å
C24	H24	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N1	H1	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
N14	H141	sing	0.97Å	1.00Å
N14	H142	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N6	H61N	sing	0.97Å	1.00Å
N6	H62N	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C25	C24	117.4°	120.1°
CL	C25	C16	118.7°	120.1°
C24	C25	C16	123.8°	119.8°
C25	C24	C23	116.9°	120.1°
C25	C24	H24	121.6°	120.0°
C25	C16	C17	118.5°	119.7°
C25	C16	C15	121.5°	120.2°
C24	C23	C18	120.3°	120.3°
C23	C24	H24	121.5°	119.9°
C24	C23	H23	119.8°	119.8°
C23	C18	C19	116.8°	120.0°
C23	C18	C17	123.1°	120.2°
C18	C23	H23	119.9°	119.8°
C19	C18	C17	120.0°	119.9°
C18	C19	F22	112.4°	109.4°
C18	C19	F21	107.6°	109.5°
C18	C19	F20	110.1°	109.5°
C18	C17	C16	117.3°	119.9°
C18	C17	H17	121.3°	120.1°
F22	C19	F21	101.4°	109.5°
F22	C19	F20	114.4°	109.5°
F21	C19	F20	110.3°	109.5°
C17	C16	C15	119.8°	120.2°
C16	C17	H17	121.4°	120.1°
C16	C15	N1	122.0°	126.1°
C16	C15	C11	129.8°	126.1°
N1	C15	C11	108.1°	107.8°
C15	N1	C2	108.2°	109.0°
C15	N1	H1	125.9°	125.4°
C15	C11	C12	122.4°	126.5°
C15	C11	C10	108.1°	106.9°
N1	C2	C10	109.8°	108.7°
N1	C2	C3	123.3°	125.6°
C2	N1	H1	125.9°	125.5°
C12	C11	C10	129.4°	126.5°
C11	C12	N14	122.2°	120.0°
C11	C12	O13	120.0°	120.0°
C11	C10	C2	105.8°	107.5°
C11	C10	H10	127.1°	126.3°
N14	C12	O13	117.7°	120.0°
C12	N14	H141	120.0°	120.0°
C12	N14	H142	120.0°	120.0°
C10	C2	C3	126.7°	125.6°
C2	C10	H10	127.1°	126.3°
C2	C3	C9	123.3°	120.5°
C2	C3	N4	114.7°	120.5°
C9	C3	N4	122.0°	119.0°
C3	C9	C8	117.2°	118.4°
C3	C9	H9	121.4°	120.8°
C3	N4	C5	119.1°	120.5°
C9	C8	N7	120.9°	119.3°
C8	C9	H9	121.4°	120.8°
C9	C8	H8	119.6°	120.3°
C8	N7	C5	120.8°	121.0°
N7	C8	H8	119.5°	120.4°
N7	C5	N4	119.9°	121.8°
N7	C5	N6	123.4°	119.1°
N4	C5	N6	116.6°	119.1°
C5	N6	H61N	109.5°	120.0°
C5	N6	H62N	109.4°	120.0°
H141	N14	H142	120.0°	120.0°
H61N	N6	H62N	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C25	C24	C16	177.1°	179.7°
CL	C25	C24	C23	174.8°	179.9°
CL	C25	C16	C17	174.7°	179.8°
CL	C25	C16	C15	0.5°	0.0°
CL	C25	C24	H24	5.2°	0.1°
C25	C24	C23	H24	180.0°	180.0°
C25	C24	C23	C18	2.0°	0.1°
C24	C25	C16	C17	2.4°	0.5°
C24	C25	C16	C15	177.5°	179.7°
C25	C24	C23	H23	178.0°	180.0°
C16	C25	C24	C23	2.3°	0.3°
C25	C16	C17	C18	2.0°	0.5°
C25	C16	C17	C15	175.3°	179.7°
C25	C16	C15	N1	73.3°	115.0°
C25	C16	C15	C11	101.4°	64.7°
C16	C25	C24	H24	177.7°	179.7°
C25	C16	C17	H17	178.0°	179.7°
C24	C23	C18	H23	180.0°	179.9°
C24	C23	C18	C19	179.9°	180.0°
C24	C23	C18	C17	1.9°	0.1°
C23	C18	C19	C17	178.3°	179.9°
C23	C18	C19	F22	174.4°	0.1°
C23	C18	C19	F21	74.8°	119.9°
C23	C18	C19	F20	45.4°	120.0°
C23	C18	C17	C16	1.8°	0.2°
C18	C23	C24	H24	178.0°	179.9°
C23	C18	C17	H17	178.2°	180.0°
C18	C19	F22	F21	114.7°	120.0°
C18	C19	F22	F20	126.6°	120.0°
C18	C19	F21	F20	120.1°	120.1°
C19	C18	C17	C16	180.0°	179.7°
C19	C18	C23	H23	0.1°	0.1°
C19	C18	C17	H17	0.0°	0.1°
C17	C18	C19	F22	7.3°	180.0°
C17	C18	C19	F21	103.5°	60.0°
C17	C18	C19	F20	136.2°	60.1°
C18	C17	C16	H17	180.0°	179.8°
C18	C17	C16	C15	177.2°	179.7°
C17	C18	C23	H23	178.1°	180.0°
F22	C19	F21	F20	121.6°	120.0°
C17	C16	C15	N1	101.8°	65.3°
C17	C16	C15	C11	83.5°	115.0°
C16	C15	N1	C11	175.8°	179.7°
C16	C15	N1	C2	178.8°	180.0°
C16	C15	C11	C12	0.6°	0.0°
C16	C15	C11	C10	176.9°	180.0°
C15	C16	C17	H17	2.8°	0.0°
C16	C15	N1	H1	1.2°	0.0°
C15	N1	C2	H1	180.0°	180.0°
N1	C15	C11	C12	174.7°	179.7°
N1	C15	C11	C10	1.6°	0.2°
C15	N1	C2	C10	3.4°	0.2°
C15	N1	C2	C3	178.1°	180.0°
C11	C15	N1	C2	3.1°	0.2°
C15	C11	C12	C10	175.4°	179.9°
C15	C11	C12	N14	15.0°	180.0°
C15	C11	C12	O13	163.7°	0.1°
C15	C11	C10	C2	0.5°	0.1°
C11	C15	N1	H1	177.0°	179.7°
C15	C11	C10	H10	179.5°	179.9°
N1	C2	C10	C11	2.4°	0.0°
N1	C2	C10	C3	174.4°	179.9°
N1	C2	C3	C9	177.9°	0.0°
N1	C2	C3	N4	0.7°	179.7°
N1	C2	C10	H10	177.6°	179.9°
C11	C12	N14	O13	178.7°	179.9°
C12	C11	C10	C2	176.4°	179.8°
C12	C11	C10	H10	3.6°	0.1°
C11	C12	N14	H141	178.7°	0.0°
C11	C12	N14	H142	1.3°	180.0°
C10	C11	C12	N14	169.6°	0.1°
C10	C11	C12	O13	11.7°	180.0°
C11	C10	C2	H10	180.0°	179.9°
C11	C10	C2	C3	176.9°	179.9°
C12	N14	H141	H142	180.0°	180.0°
O13	C12	N14	H141	0.0°	179.9°
O13	C12	N14	H142	180.0°	0.1°
C10	C2	C3	C9	4.1°	179.8°
C10	C2	C3	N4	174.5°	0.2°
C10	C2	N1	H1	176.6°	179.8°
C2	C3	C9	N4	178.5°	179.6°
C2	C3	C9	C8	178.2°	180.0°
C2	C3	N4	C5	176.7°	179.8°
C3	C2	N1	H1	1.9°	0.1°
C3	C2	C10	H10	3.2°	0.0°
C2	C3	C9	H9	1.8°	0.1°
C3	C9	C8	H9	180.0°	180.0°
C3	C9	C8	N7	0.6°	0.0°
C9	C3	N4	C5	1.9°	0.6°
C3	C9	C8	H8	179.5°	180.0°
N4	C3	C9	C8	0.3°	0.3°
C3	N4	C5	N7	2.7°	0.6°
C3	N4	C5	N6	179.8°	179.7°
N4	C3	C9	H9	179.7°	179.7°
C9	C8	N7	H8	180.0°	180.0°
C9	C8	N7	C5	0.2°	0.0°
C8	N7	C5	N4	1.9°	0.3°
C8	N7	C5	N6	178.8°	180.0°
N7	C8	C9	H9	179.4°	180.0°
N7	C5	N4	N6	177.1°	179.7°
C5	N7	C8	H8	179.8°	180.0°
N7	C5	N6	H61N	0.0°	0.0°
N7	C5	N6	H62N	120.0°	180.0°
N4	C5	N6	H61N	177.0°	179.7°
N4	C5	N6	H62N	57.0°	0.3°
C5	N6	H61N	H62N	120.0°	180.0°
H24	C24	C23	H23	2.0°	0.0°
H9	C9	C8	H8	0.5°	0.0°

Release date:	2014-07-23
Definition date:	2014-04-30
Last modified:	2014-07-18
Release status:	REL
Processing site:	EBI
Derived from:	4D0X