S77

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	N5	doub	1.31Å	1.31Å	Aromatic
C13	N2	sing	1.35Å	1.34Å	Aromatic
N5	N4	sing	1.29Å	1.35Å	Aromatic
C18	N2	sing	1.46Å	1.52Å
N2	C4	sing	1.35Å	1.34Å	Aromatic
N4	C4	doub	1.31Å	1.34Å	Aromatic
C4	C3	sing	1.51Å	1.53Å
C3	C8	sing	1.53Å	1.47Å
C3	C9	sing	1.53Å	1.51Å
C8	C6	sing	1.53Å	1.51Å
C9	C7	sing	1.53Å	1.52Å
C6	N1	sing	1.47Å	1.49Å
C7	N1	sing	1.47Å	1.43Å
N1	C1	sing	1.39Å	1.37Å
F	C16	sing	1.35Å	1.34Å
C17	C16	doub	1.39Å	1.35Å	Aromatic
C17	C12	sing	1.38Å	1.37Å	Aromatic
C16	N6	sing	1.32Å	1.38Å	Aromatic
C1	N3	doub	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.40Å	1.43Å	Aromatic
C12	C5	doub	1.40Å	1.42Å	Aromatic
N6	C11	doub	1.32Å	1.42Å	Aromatic
C5	C11	sing	1.39Å	1.39Å	Aromatic
C5	C2	sing	1.48Å	1.40Å
N3	C14	sing	1.32Å	1.40Å	Aromatic
C2	C10	doub	1.39Å	1.41Å	Aromatic
C14	C15	doub	1.38Å	1.40Å	Aromatic
C10	C15	sing	1.39Å	1.41Å	Aromatic
C18	H1	sing	1.09Å	1.10Å
C18	H2	sing	1.09Å	1.10Å
C18	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C10	H16	sing	1.08Å	1.08Å
C12	H17	sing	1.08Å	1.08Å
C17	H18	sing	1.08Å	1.08Å
C11	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N5	C13	N2	107.6°	107.3°
C13	N5	N4	110.2°	109.7°
N5	C13	H4	126.2°	126.4°
C13	N2	C18	126.6°	127.0°
C13	N2	C4	107.5°	106.0°
N2	C13	H4	126.2°	126.3°
N5	N4	C4	105.7°	109.6°
C18	N2	C4	125.8°	127.0°
N2	C18	H1	109.5°	109.5°
N2	C18	H2	109.5°	109.5°
N2	C18	H3	109.5°	109.5°
N2	C4	N4	108.9°	107.3°
N2	C4	C3	124.6°	126.4°
N4	C4	C3	126.5°	126.3°
C4	C3	C8	110.1°	109.6°
C4	C3	C9	108.4°	109.5°
C4	C3	H5	109.4°	109.5°
C8	C3	C9	109.0°	109.1°
C3	C8	C6	111.2°	109.3°
C8	C3	H5	110.2°	109.5°
C3	C8	H10	109.0°	109.5°
C3	C8	H11	109.1°	109.5°
C3	C9	C7	111.3°	109.3°
C9	C3	H5	109.7°	109.5°
C3	C9	H6	109.0°	109.5°
C3	C9	H7	109.0°	109.5°
C8	C6	N1	108.6°	109.5°
C6	C8	H10	109.0°	109.5°
C6	C8	H11	109.0°	109.5°
C8	C6	H12	109.7°	109.5°
C8	C6	H13	109.7°	109.5°
C9	C7	N1	112.0°	109.5°
C7	C9	H6	109.0°	109.5°
C7	C9	H7	109.0°	109.5°
C9	C7	H8	108.8°	109.5°
C9	C7	H9	108.8°	109.5°
C6	N1	C7	112.1°	111.2°
C6	N1	C1	122.8°	111.0°
N1	C6	H12	109.7°	109.5°
N1	C6	H13	109.7°	109.4°
C7	N1	C1	121.3°	111.0°
N1	C7	H8	108.8°	109.4°
N1	C7	H9	108.9°	109.4°
N1	C1	N3	116.6°	119.8°
N1	C1	C2	123.1°	119.8°
F	C16	C17	116.6°	119.5°
F	C16	N6	121.5°	119.5°
C16	C17	C12	118.3°	119.2°
C17	C16	N6	121.9°	121.0°
C16	C17	H18	120.8°	120.4°
C17	C12	C5	123.0°	118.4°
C17	C12	H17	118.5°	120.8°
C12	C17	H18	120.9°	120.4°
C16	N6	C11	120.6°	121.8°
N3	C1	C2	120.2°	120.5°
C1	N3	C14	122.2°	121.7°
C1	C2	C5	122.5°	120.6°
C1	C2	C10	119.2°	118.8°
C12	C5	C11	117.3°	119.0°
C12	C5	C2	114.9°	120.5°
C5	C12	H17	118.5°	120.8°
N6	C11	C5	118.9°	120.6°
N6	C11	H19	120.6°	119.6°
C11	C5	C2	127.5°	120.5°
C5	C11	H19	120.5°	119.7°
C5	C2	C10	117.9°	120.6°
N3	C14	C15	119.7°	121.1°
N3	C14	H14	120.2°	119.5°
C2	C10	C15	119.4°	118.4°
C2	C10	H16	120.3°	120.7°
C14	C15	C10	119.3°	119.4°
C15	C14	H14	120.1°	119.4°
C14	C15	H15	120.4°	120.3°
C10	C15	H15	120.3°	120.3°
C15	C10	H16	120.3°	120.8°
H1	C18	H2	109.5°	109.5°
H1	C18	H3	109.4°	109.5°
H2	C18	H3	109.5°	109.4°
H6	C9	H7	109.5°	109.6°
H8	C7	H9	109.4°	109.5°
H10	C8	H11	109.5°	109.5°
H12	C6	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N5	C13	N2	H4	180.0°	179.9°
N5	C13	N2	C18	178.1°	180.0°
N5	C13	N2	C4	1.5°	0.3°
C13	N5	N4	C4	1.5°	0.2°
N2	C13	N5	N4	0.0°	0.1°
C13	N2	C18	C4	176.1°	179.7°
C13	N2	C4	N4	2.4°	0.4°
C13	N2	C4	C3	178.3°	179.7°
C13	N2	C18	H1	180.0°	89.7°
C13	N2	C18	H2	60.0°	30.3°
C13	N2	C18	H3	60.0°	150.3°
N5	N4	C4	N2	2.4°	0.4°
N5	N4	C4	C3	178.4°	179.7°
N4	N5	C13	H4	180.0°	179.9°
C18	N2	C4	N4	179.1°	179.9°
C18	N2	C4	C3	1.6°	0.0°
N2	C18	H1	H2	120.0°	120.0°
N2	C18	H1	H3	120.0°	120.0°
N2	C18	H2	H3	120.0°	120.0°
C18	N2	C13	H4	1.9°	0.1°
N2	C4	N4	C3	179.2°	179.9°
N2	C4	C3	C8	176.4°	120.0°
N2	C4	C3	C9	64.5°	120.3°
C4	N2	C18	H1	3.9°	90.0°
C4	N2	C18	H2	124.0°	150.0°
C4	N2	C18	H3	116.0°	30.0°
C4	N2	C13	H4	178.5°	179.8°
N2	C4	C3	H5	55.1°	0.2°
N4	C4	C3	C8	4.5°	59.8°
N4	C4	C3	C9	114.7°	59.9°
N4	C4	C3	H5	125.8°	180.0°
C4	C3	C8	C9	118.8°	119.9°
C4	C3	C8	H5	120.8°	120.2°
C4	C3	C9	H5	119.4°	120.1°
C4	C3	C8	C6	177.7°	177.6°
C4	C3	C9	C7	173.6°	177.6°
C4	C3	C9	H6	53.4°	57.7°
C4	C3	C9	H7	66.1°	62.5°
C4	C3	C8	H10	62.1°	62.5°
C4	C3	C8	H11	57.4°	57.6°
C8	C3	C9	H5	120.7°	119.9°
C3	C8	C6	H10	120.3°	120.0°
C3	C8	C6	H11	120.3°	119.9°
C8	C3	C9	C7	53.7°	57.6°
C3	C8	C6	N1	60.7°	59.2°
C8	C3	C9	H6	66.5°	62.3°
C8	C3	C9	H7	174.0°	177.5°
C3	C8	H10	H11	119.2°	120.1°
C3	C8	C6	H12	59.2°	60.8°
C3	C8	C6	H13	179.4°	179.2°
C9	C3	C8	C6	58.8°	57.6°
C3	C9	C7	H6	120.3°	119.9°
C3	C9	C7	H7	120.3°	120.0°
C3	C9	C7	N1	52.9°	59.2°
C3	C9	H6	H7	119.2°	120.1°
C3	C9	C7	H8	173.3°	179.2°
C3	C9	C7	H9	67.5°	60.8°
C9	C3	C8	H10	179.1°	177.6°
C9	C3	C8	H11	61.4°	62.3°
C8	C6	N1	H12	119.9°	120.1°
C8	C6	N1	H13	119.9°	120.0°
C8	C6	N1	C7	58.6°	61.8°
C8	C6	N1	C1	143.0°	174.2°
C6	C8	C3	H5	61.5°	62.3°
C6	C8	H10	H11	119.2°	120.1°
C8	C6	H12	H13	120.4°	120.0°
C9	C7	N1	C6	55.5°	61.8°
C9	C7	N1	H8	120.4°	120.0°
C9	C7	N1	H9	120.4°	120.0°
C9	C7	N1	C1	145.8°	174.2°
C7	C9	C3	H5	67.0°	62.3°
C7	C9	H6	H7	119.2°	120.1°
C9	C7	H8	H9	118.8°	120.0°
C6	N1	C7	C1	158.8°	124.1°
C6	N1	C1	N3	120.4°	58.1°
C6	N1	C1	C2	56.5°	121.5°
C6	N1	C7	H8	175.9°	178.2°
C6	N1	C7	H9	64.9°	58.2°
N1	C6	C8	H10	179.0°	179.2°
N1	C6	C8	H11	59.6°	60.7°
N1	C6	H12	H13	120.4°	119.9°
C7	N1	C1	N3	36.1°	66.0°
C7	N1	C1	C2	147.0°	114.3°
N1	C7	C9	H6	67.3°	60.7°
N1	C7	C9	H7	173.2°	179.1°
N1	C7	H8	H9	118.8°	119.9°
C7	N1	C6	H12	61.3°	58.3°
C7	N1	C6	H13	178.5°	178.2°
N1	C1	N3	C2	177.0°	179.7°
N1	C1	C2	C5	9.6°	0.0°
N1	C1	N3	C14	179.6°	180.0°
N1	C1	C2	C10	178.1°	179.7°
C1	N1	C7	H8	25.4°	54.1°
C1	N1	C7	H9	93.9°	65.8°
C1	N1	C6	H12	97.1°	65.8°
C1	N1	C6	H13	23.1°	54.2°
F	C16	C17	N6	179.4°	180.0°
F	C16	C17	C12	180.0°	180.0°
F	C16	N6	C11	180.0°	179.9°
F	C16	C17	H18	0.0°	0.0°
C16	C17	C12	H18	180.0°	180.0°
C16	C17	C12	C5	1.5°	0.0°
C17	C16	N6	C11	0.7°	0.1°
C16	C17	C12	H17	178.5°	180.0°
C12	C17	C16	N6	0.6°	0.0°
C17	C12	C5	H17	180.0°	180.0°
C17	C12	C5	C11	2.4°	0.0°
C17	C12	C5	C2	176.7°	179.7°
C16	N6	C11	C5	1.5°	0.1°
N6	C16	C17	H18	179.4°	180.0°
C16	N6	C11	H19	178.5°	179.7°
N3	C1	C2	C5	173.6°	179.7°
N3	C1	C2	C10	1.3°	0.6°
C1	N3	C14	C15	2.4°	0.1°
C1	N3	C14	H14	177.6°	179.9°
C1	C2	C5	C12	50.4°	124.4°
C1	C2	C5	C11	136.0°	55.8°
C1	C2	C5	C10	172.4°	179.7°
C2	C1	N3	C14	2.6°	0.4°
C1	C2	C10	C15	0.0°	0.6°
C1	C2	C10	H16	180.0°	179.7°
C12	C5	C11	N6	2.3°	0.0°
C12	C5	C11	C2	173.5°	179.8°
C12	C5	C2	C10	122.0°	55.3°
C5	C12	C17	H18	178.5°	180.0°
C12	C5	C11	H19	177.7°	179.8°
N6	C11	C5	H19	180.0°	179.8°
N6	C11	C5	C2	175.8°	179.8°
C11	C5	C2	C10	51.7°	124.5°
C11	C5	C12	H17	177.6°	179.9°
C5	C2	C10	C15	172.6°	179.7°
C5	C2	C10	H16	7.4°	0.0°
C2	C5	C12	H17	3.3°	0.3°
C2	C5	C11	H19	4.2°	0.0°
N3	C14	C15	H14	180.0°	180.0°
N3	C14	C15	C10	1.0°	0.1°
N3	C14	C15	H15	179.0°	180.0°
C2	C10	C15	C14	0.2°	0.3°
C2	C10	C15	H16	180.0°	179.7°
C2	C10	C15	H15	179.9°	179.7°
C14	C15	C10	H15	180.0°	179.9°
C14	C15	C10	H16	179.8°	180.0°
C10	C15	C14	H14	179.0°	179.9°
H1	C18	H2	H3	119.9°	120.0°
H5	C3	C9	H6	172.8°	177.8°
H5	C3	C9	H7	53.3°	57.6°
H5	C3	C8	H10	58.7°	57.7°
H5	C3	C8	H11	178.2°	177.8°
H6	C9	C7	H8	53.1°	59.3°
H6	C9	C7	H9	172.3°	179.3°
H7	C9	C7	H8	66.4°	60.9°
H7	C9	C7	H9	52.8°	59.1°
H10	C8	C6	H12	61.1°	59.1°
H10	C8	C6	H13	59.2°	60.9°
H11	C8	C6	H12	179.4°	179.2°
H11	C8	C6	H13	60.3°	59.2°
H14	C14	C15	H15	1.0°	0.0°
H15	C15	C10	H16	0.1°	0.1°
H17	C12	C17	H18	1.5°	0.1°

Release date:	2018-09-19
Definition date:	2018-04-16
Last modified:	2018-09-14
Release status:	REL
Processing site:	RCSB
Derived from:	6GBX