78Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.51Å	1.52Å
N5	C9	doub	1.32Å	1.35Å	Aromatic
N5	C11	sing	1.34Å	1.36Å	Aromatic
C9	C8	sing	1.39Å	1.43Å	Aromatic
C11	N4	doub	1.33Å	1.40Å	Aromatic
C11	N2	sing	1.37Å	1.30Å	Aromatic
N4	C12	sing	1.33Å	1.35Å	Aromatic
C8	C7	doub	1.38Å	1.42Å	Aromatic
F5	C13	sing	1.40Å	1.34Å
N2	C7	sing	1.37Å	1.37Å	Aromatic
N2	N3	sing	1.40Å	1.38Å	Aromatic
C7	N1	sing	1.38Å	1.42Å
C12	C13	sing	1.51Å	1.52Å
C12	N3	doub	1.31Å	1.33Å	Aromatic
C13	C14	sing	1.53Å	1.51Å
C13	F4	sing	1.40Å	1.34Å
N1	C2	sing	1.40Å	1.43Å
C2	C3	doub	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C1	N6	doub	1.32Å	1.32Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
N6	C5	sing	1.32Å	1.32Å	Aromatic
C5	C16	sing	1.51Å	1.52Å
F2	C16	sing	1.40Å	1.33Å
C16	F1	sing	1.40Å	1.34Å
C16	F3	sing	1.40Å	1.34Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C8	H81	sing	1.08Å	1.08Å
C14	H142	sing	1.09Å	1.10Å
C14	H143	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
N1	H11	sing	0.97Å	1.00Å
C3	H31	sing	1.08Å	1.08Å
C4	H41	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	N5	119.0°	119.8°
C10	C9	C8	120.9°	119.7°
C9	C10	H102	109.5°	109.5°
C9	C10	H103	109.5°	109.4°
C9	C10	H101	109.5°	109.5°
C9	N5	C11	120.4°	121.2°
N5	C9	C8	120.1°	120.5°
N5	C11	N4	131.3°	132.4°
N5	C11	N2	122.1°	120.4°
C9	C8	C7	116.2°	119.0°
C9	C8	H81	121.9°	120.5°
N4	C11	N2	106.6°	107.2°
C11	N4	C12	108.4°	109.7°
C11	N2	C7	121.6°	120.2°
C11	N2	N3	109.4°	106.4°
N4	C12	C13	126.5°	125.2°
N4	C12	N3	107.0°	109.6°
C8	C7	N2	119.6°	118.6°
C8	C7	N1	125.4°	120.7°
C7	C8	H81	121.9°	120.4°
F5	C13	C12	110.0°	109.5°
F5	C13	C14	110.3°	109.5°
F5	C13	F4	110.1°	109.4°
C7	N2	N3	129.0°	133.3°
N2	C7	N1	115.0°	120.7°
N2	N3	C12	108.5°	107.0°
C7	N1	C2	125.9°	120.0°
C7	N1	H11	117.0°	120.0°
C13	C12	N3	126.6°	125.2°
C12	C13	C14	107.1°	109.5°
C12	C13	F4	110.1°	109.5°
C14	C13	F4	109.3°	109.5°
C13	C14	H142	109.5°	109.4°
C13	C14	H143	109.5°	109.5°
C13	C14	H141	109.5°	109.4°
N1	C2	C3	123.7°	120.5°
N1	C2	C1	116.9°	120.5°
C2	N1	H11	117.1°	119.9°
C3	C2	C1	119.4°	119.0°
C2	C3	C4	117.7°	118.4°
C2	C3	H31	121.1°	120.8°
C2	C1	N6	120.3°	120.7°
C2	C1	H12	119.9°	119.7°
C3	C4	C5	119.0°	119.2°
C4	C3	H31	121.1°	120.8°
C3	C4	H41	120.5°	120.4°
C1	N6	C5	123.1°	121.8°
N6	C1	H12	119.9°	119.6°
C4	C5	N6	120.5°	120.9°
C4	C5	C16	121.3°	119.5°
C5	C4	H41	120.5°	120.3°
N6	C5	C16	118.3°	119.6°
C5	C16	F2	108.6°	109.4°
C5	C16	F1	110.3°	109.5°
C5	C16	F3	108.3°	109.5°
F2	C16	F1	109.9°	109.4°
F2	C16	F3	109.6°	109.5°
F1	C16	F3	110.1°	109.5°
H102	C10	H103	109.5°	109.4°
H102	C10	H101	109.5°	109.5°
H103	C10	H101	109.5°	109.5°
H142	C14	H143	109.5°	109.4°
H142	C14	H141	109.5°	109.5°
H143	C14	H141	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	N5	C8	179.9°	179.7°
C10	C9	N5	C11	180.0°	180.0°
C10	C9	C8	C7	179.5°	179.7°
C9	C10	H102	H103	120.0°	120.0°
C9	C10	H102	H101	120.0°	120.1°
C9	C10	H103	H101	120.0°	120.0°
C10	C9	C8	H81	0.5°	0.0°
C9	N5	C11	N4	180.0°	180.0°
C9	N5	C11	N2	0.1°	0.1°
N5	C9	C8	C7	0.5°	0.5°
N5	C9	C10	H102	0.0°	89.7°
N5	C9	C10	H103	120.0°	30.2°
N5	C9	C10	H101	120.0°	150.2°
N5	C9	C8	H81	179.5°	179.8°
C11	N5	C9	C8	0.0°	0.2°
N5	C11	N4	N2	179.9°	180.0°
N5	C11	N4	C12	180.0°	180.0°
N5	C11	N2	C7	0.3°	0.0°
N5	C11	N2	N3	180.0°	180.0°
C9	C8	C7	H81	180.0°	179.7°
C9	C8	C7	N2	0.9°	0.6°
C9	C8	C7	N1	179.4°	179.7°
C8	C9	C10	H102	180.0°	90.0°
C8	C9	C10	H103	60.0°	150.0°
C8	C9	C10	H101	60.0°	30.0°
N4	C11	N2	C7	179.6°	180.0°
N4	C11	N2	N3	0.1°	0.0°
C11	N4	C12	C13	179.7°	180.0°
C11	N4	C12	N3	0.2°	0.0°
N2	C11	N4	C12	0.1°	0.0°
C11	N2	C7	C8	0.8°	0.3°
C11	N2	C7	N3	179.6°	180.0°
C11	N2	C7	N1	179.5°	180.0°
C11	N2	N3	C12	0.0°	0.0°
N4	C12	C13	F5	55.8°	120.0°
N4	C12	N3	N2	0.1°	0.0°
N4	C12	C13	N3	179.4°	180.0°
N4	C12	C13	C14	64.1°	0.0°
N4	C12	C13	F4	177.2°	120.1°
C8	C7	N2	N1	178.7°	179.7°
C8	C7	N2	N3	179.6°	179.7°
C8	C7	N1	C2	25.8°	123.4°
C8	C7	N1	H11	154.2°	56.6°
F5	C13	C12	C14	119.8°	120.0°
F5	C13	C12	F4	121.5°	120.0°
F5	C13	C12	N3	124.8°	60.0°
F5	C13	C14	F4	121.1°	120.0°
F5	C13	C14	H142	180.0°	180.0°
F5	C13	C14	H143	60.0°	60.0°
F5	C13	C14	H141	60.0°	60.0°
C7	N2	N3	C12	179.7°	180.0°
N2	C7	N1	C2	155.6°	56.9°
N2	C7	C8	H81	179.1°	179.7°
N2	C7	N1	H11	24.4°	123.1°
N3	N2	C7	N1	0.9°	0.1°
N2	N3	C12	C13	179.6°	179.9°
C7	N1	C2	H11	180.0°	179.9°
C7	N1	C2	C3	36.7°	7.6°
C7	N1	C2	C1	144.6°	172.1°
N1	C7	C8	H81	0.6°	0.0°
C12	C13	C14	F4	119.2°	120.0°
C12	C13	C14	H142	60.3°	60.0°
C12	C13	C14	H143	59.7°	180.0°
C12	C13	C14	H141	179.7°	60.0°
N3	C12	C13	C14	115.4°	180.0°
N3	C12	C13	F4	3.3°	60.0°
C13	C14	H142	H143	120.0°	120.0°
C13	C14	H142	H141	120.0°	120.0°
C13	C14	H143	H141	120.0°	120.0°
F4	C13	C14	H142	58.9°	60.0°
F4	C13	C14	H143	178.9°	59.9°
F4	C13	C14	H141	61.1°	180.0°
N1	C2	C3	C1	178.6°	179.8°
N1	C2	C3	C4	179.6°	180.0°
N1	C2	C1	N6	179.3°	179.7°
N1	C2	C3	H31	0.4°	0.0°
N1	C2	C1	H12	0.7°	0.0°
C2	C3	C4	H31	180.0°	180.0°
C3	C2	C1	N6	0.5°	0.5°
C2	C3	C4	C5	0.7°	0.0°
C3	C2	N1	H11	143.3°	172.4°
C2	C3	C4	H41	179.3°	180.0°
C3	C2	C1	H12	179.5°	179.8°
C1	C2	C3	C4	0.9°	0.2°
C2	C1	N6	H12	180.0°	179.7°
C2	C1	N6	C5	0.2°	0.5°
C1	C2	N1	H11	35.4°	7.8°
C1	C2	C3	H31	179.1°	179.8°
C3	C4	C5	H41	180.0°	180.0°
C3	C4	C5	N6	0.0°	0.0°
C3	C4	C5	C16	179.7°	180.0°
C1	N6	C5	C4	0.4°	0.2°
C1	N6	C5	C16	179.8°	179.7°
C4	C5	N6	C16	179.8°	180.0°
C4	C5	C16	F2	113.6°	150.0°
C4	C5	C16	F1	7.0°	90.0°
C4	C5	C16	F3	127.5°	30.0°
C5	C4	C3	H31	179.3°	180.0°
N6	C5	C16	F2	66.6°	30.0°
N6	C5	C16	F1	172.8°	90.0°
N6	C5	C16	F3	52.3°	150.0°
N6	C5	C4	H41	180.0°	180.0°
C5	N6	C1	H12	179.8°	179.8°
C5	C16	F2	F1	120.7°	120.0°
C5	C16	F2	F3	118.1°	120.0°
C5	C16	F1	F3	119.4°	120.0°
C16	C5	C4	H41	0.3°	0.0°
F2	C16	F1	F3	120.8°	120.0°
H102	C10	H103	H101	120.0°	120.0°
H142	C14	H143	H141	120.0°	120.0°
H31	C3	C4	H41	0.7°	0.0°

Release date:	2016-09-28
Definition date:	2016-09-13
Last modified:	2016-09-23
Release status:	REL
Processing site:	RCSB
Derived from:	5TBO