A1D6I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	N1	doub	1.32Å	1.34Å	Aromatic
C2	C6	sing	1.38Å	1.39Å	Aromatic
N1	C3	sing	1.33Å	1.35Å	Aromatic
C3	C4	doub	1.40Å	1.39Å	Aromatic
C3	C7	sing	1.47Å	1.46Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	N3	sing	1.38Å	1.38Å	Aromatic
C8	N2	sing	1.34Å	1.40Å	Aromatic
C8	C17	sing	1.48Å	1.48Å
N2	C9	doub	1.31Å	1.33Å	Aromatic
C9	N3	sing	1.35Å	1.34Å	Aromatic
C9	C10	sing	1.51Å	1.50Å
C10	N4	sing	1.47Å	1.44Å
N4	C11	sing	1.40Å	1.36Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C11	C16	sing	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.37Å	Aromatic
C16	F1	sing	1.35Å	1.36Å
C17	C18	doub	1.36Å	1.40Å	Aromatic
C17	C22	sing	1.41Å	1.41Å	Aromatic
C18	N5	sing	1.36Å	1.38Å	Aromatic
N5	C19	sing	1.37Å	1.36Å	Aromatic
N5	N7	sing	1.40Å	1.36Å	Aromatic
C19	N6	doub	1.33Å	1.33Å	Aromatic
C19	C21	sing	1.41Å	1.40Å	Aromatic
N6	C20	sing	1.33Å	1.34Å	Aromatic
C20	N7	doub	1.31Å	1.33Å	Aromatic
C21	C22	doub	1.36Å	1.37Å	Aromatic
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.08Å	1.08Å
C22	H18	sing	1.08Å	1.08Å
N3	H7	sing	0.97Å	1.00Å
C10	H9	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
N4	H10	sing	0.97Å	1.00Å
C14	H13	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C21	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	116.3°	119.6°
C1	C2	C6	122.9°	119.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
N1	C2	C6	120.8°	120.9°
C2	N1	C3	119.6°	121.6°
C2	C6	C5	119.8°	119.4°
C2	C6	H6	120.1°	120.2°
N1	C3	C4	122.2°	120.4°
N1	C3	C7	117.4°	119.8°
C4	C3	C7	120.4°	119.8°
C3	C4	C5	118.3°	119.1°
C3	C4	H4	120.9°	120.4°
C3	C7	C8	131.6°	126.9°
C3	C7	N3	122.7°	126.9°
C4	C5	C6	119.4°	118.6°
C5	C4	H4	120.9°	120.5°
C4	C5	H5	120.3°	120.7°
C6	C5	H5	120.3°	120.7°
C5	C6	H6	120.1°	120.4°
C8	C7	N3	105.3°	106.2°
C7	C8	N2	108.9°	107.4°
C7	C8	C17	130.9°	126.3°
C7	N3	C9	108.8°	107.3°
C7	N3	H7	125.6°	126.4°
N2	C8	C17	119.9°	126.3°
C8	N2	C9	106.2°	109.6°
C8	C17	C18	121.5°	120.0°
C8	C17	C22	119.3°	120.1°
N2	C9	N3	110.7°	109.6°
N2	C9	C10	126.3°	125.2°
N3	C9	C10	122.9°	125.2°
C9	N3	H7	125.6°	126.3°
C9	C10	N4	112.4°	109.5°
C9	C10	H9	108.7°	109.5°
C9	C10	H8	108.7°	109.4°
C10	N4	C11	123.6°	120.0°
N4	C10	H9	108.7°	109.5°
N4	C10	H8	108.7°	109.5°
C10	N4	H10	105.8°	120.0°
N4	C11	C12	122.8°	120.1°
N4	C11	C16	120.4°	120.1°
C11	N4	H10	105.8°	120.0°
C12	C11	C16	116.8°	119.8°
C11	C12	C13	120.4°	119.9°
C11	C12	H11	119.8°	120.0°
C11	C16	C15	123.1°	119.9°
C11	C16	F1	117.3°	120.0°
C12	C13	C14	120.5°	120.1°
C13	C12	H11	119.8°	120.0°
C12	C13	H12	119.7°	120.0°
C13	C14	C15	120.3°	120.1°
C14	C13	H12	119.8°	119.9°
C13	C14	H13	119.8°	119.9°
C14	C15	C16	118.9°	120.1°
C15	C14	H13	119.9°	120.0°
C14	C15	H14	120.6°	120.0°
C15	C16	F1	119.6°	120.1°
C16	C15	H14	120.6°	119.9°
C18	C17	C22	119.3°	119.9°
C17	C18	N5	117.8°	120.5°
C17	C18	H15	121.1°	119.8°
C17	C22	C21	121.0°	119.5°
C17	C22	H18	119.5°	120.2°
C18	N5	C19	123.8°	120.7°
C18	N5	N7	126.7°	133.1°
N5	C18	H15	121.1°	119.8°
C19	N5	N7	109.5°	106.2°
N5	C19	N6	108.4°	107.4°
N5	C19	C21	119.0°	120.0°
N5	N7	C20	103.2°	107.1°
N6	C19	C21	132.5°	132.6°
C19	N6	C20	104.9°	109.7°
C19	C21	C22	119.2°	119.4°
C19	C21	H17	120.4°	120.3°
N6	C20	N7	113.9°	109.6°
N6	C20	H16	123.0°	125.2°
N7	C20	H16	123.0°	125.2°
C21	C22	H18	119.5°	120.2°
C22	C21	H17	120.4°	120.3°
H2	C1	H3	109.5°	109.6°
H2	C1	H1	109.4°	109.4°
H3	C1	H1	109.5°	109.4°
H9	C10	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C6	177.5°	179.8°
C1	C2	N1	C3	177.9°	179.9°
C1	C2	C6	C5	178.3°	180.0°
C2	C1	H2	H3	120.0°	120.1°
C2	C1	H2	H1	120.0°	119.9°
C2	C1	H3	H1	120.0°	119.9°
C1	C2	C6	H6	1.7°	0.0°
C2	N1	C3	C4	1.2°	0.1°
C2	N1	C3	C7	178.7°	179.8°
N1	C2	C6	C5	0.9°	0.2°
N1	C2	C1	H2	0.0°	90.0°
N1	C2	C1	H3	120.0°	149.9°
N1	C2	C1	H1	120.0°	29.9°
N1	C2	C6	H6	179.1°	179.8°
C6	C2	N1	C3	0.4°	0.1°
C2	C6	C5	C4	0.0°	0.1°
C2	C6	C5	H6	180.0°	180.0°
C6	C2	C1	H2	177.4°	89.8°
C6	C2	C1	H3	57.4°	30.3°
C6	C2	C1	H1	62.6°	150.3°
C2	C6	C5	H5	180.0°	179.8°
N1	C3	C4	C7	177.4°	179.7°
N1	C3	C4	C5	2.1°	0.4°
N1	C3	C7	C8	145.1°	26.1°
N1	C3	C7	N3	42.9°	153.6°
N1	C3	C4	H4	177.9°	179.7°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	1.5°	0.3°
C4	C3	C7	C8	37.4°	154.2°
C4	C3	C7	N3	134.7°	26.0°
C3	C4	C5	H5	178.5°	179.9°
C7	C3	C4	C5	179.5°	180.0°
C3	C7	C8	N3	173.0°	179.8°
C3	C7	C8	N2	176.2°	180.0°
C3	C7	C8	C17	10.7°	0.1°
C3	C7	N3	C9	176.9°	179.8°
C7	C3	C4	H4	0.4°	0.1°
C3	C7	N3	H7	3.1°	0.0°
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	H6	180.0°	180.0°
C6	C5	C4	H4	178.5°	179.8°
C7	C8	N2	C17	174.0°	180.0°
C7	C8	N2	C9	2.1°	0.0°
C8	C7	N3	C9	3.1°	0.4°
C7	C8	C17	C18	149.4°	120.1°
C7	C8	C17	C22	31.6°	60.2°
C8	C7	N3	H7	176.9°	179.8°
N3	C7	C8	N2	3.2°	0.3°
N3	C7	C8	C17	176.3°	179.7°
C7	N3	C9	N2	1.9°	0.4°
C7	N3	C9	H7	180.0°	179.9°
C7	N3	C9	C10	178.5°	180.0°
C8	N2	C9	N3	0.1°	0.2°
C8	N2	C9	C10	179.5°	179.9°
N2	C8	C17	C18	38.1°	59.9°
N2	C8	C17	C22	140.9°	119.8°
C17	C8	N2	C9	176.1°	180.0°
C8	C17	C18	C22	179.0°	179.7°
C8	C17	C18	N5	179.0°	179.9°
C8	C17	C22	C21	177.8°	180.0°
C8	C17	C18	H15	1.0°	0.1°
C8	C17	C22	H18	2.2°	0.0°
N2	C9	N3	C10	179.6°	179.7°
N2	C9	C10	N4	26.6°	85.4°
N2	C9	N3	H7	178.1°	179.8°
N2	C9	C10	H9	93.9°	34.6°
N2	C9	C10	H8	147.0°	154.6°
N3	C9	C10	N4	153.0°	95.0°
N3	C9	C10	H9	86.6°	145.0°
N3	C9	C10	H8	32.6°	25.0°
C9	C10	N4	H9	120.4°	120.0°
C9	C10	N4	H8	120.4°	119.9°
C9	C10	N4	C11	69.7°	180.0°
C10	C9	N3	H7	1.6°	0.1°
C9	C10	H9	H8	118.7°	120.0°
C9	C10	N4	H10	52.3°	0.0°
C10	N4	C11	H10	121.9°	180.0°
C10	N4	C11	C12	6.1°	0.0°
C10	N4	C11	C16	172.4°	180.0°
N4	C10	H9	H8	118.7°	120.0°
N4	C11	C12	C16	178.5°	180.0°
N4	C11	C12	C13	180.0°	180.0°
N4	C11	C16	C15	179.4°	179.5°
N4	C11	C16	F1	0.9°	0.0°
N4	C11	C12	H11	0.0°	0.3°
C11	N4	C10	H9	169.9°	60.0°
C11	N4	C10	H8	50.7°	60.0°
C11	C12	C13	H11	180.0°	179.6°
C11	C12	C13	C14	0.6°	0.4°
C12	C11	C16	C15	0.8°	0.5°
C12	C11	C16	F1	177.7°	180.0°
C11	C12	C13	H12	179.4°	179.8°
C12	C11	N4	H10	115.8°	179.9°
C16	C11	C12	C13	1.4°	0.1°
C11	C16	C15	C14	0.6°	0.7°
C11	C16	C15	F1	178.5°	179.5°
C16	C11	C12	H11	178.6°	179.7°
C16	C11	N4	H10	65.7°	0.0°
C11	C16	C15	H14	179.4°	179.7°
C12	C13	C14	H12	180.0°	179.9°
C12	C13	C14	C15	0.9°	0.1°
C12	C13	C14	H13	179.1°	179.9°
C13	C14	C15	H13	180.0°	179.9°
C13	C14	C15	C16	1.5°	0.4°
C14	C13	C12	H11	179.4°	180.0°
C13	C14	C15	H14	178.6°	180.0°
C14	C15	C16	H14	180.0°	179.6°
C14	C15	C16	F1	179.1°	179.8°
C15	C14	C13	H12	179.2°	180.0°
C16	C15	C14	H13	178.6°	179.5°
F1	C16	C15	H14	0.9°	0.2°
C17	C18	N5	H15	180.0°	179.9°
C17	C18	N5	C19	1.1°	0.1°
C17	C18	N5	N7	179.4°	180.0°
C18	C17	C22	C21	1.2°	0.3°
C18	C17	C22	H18	178.8°	179.7°
C22	C17	C18	N5	0.1°	0.4°
C17	C22	C21	C19	1.4°	0.1°
C17	C22	C21	H18	180.0°	180.0°
C22	C17	C18	H15	180.0°	179.7°
C17	C22	C21	H17	178.5°	179.7°
C18	N5	C19	N7	179.6°	179.9°
C18	N5	C19	N6	178.0°	180.0°
C18	N5	C19	C21	0.9°	0.3°
C18	N5	N7	C20	179.0°	180.0°
N5	C19	N6	C21	178.7°	179.7°
N5	C19	N6	C20	1.9°	0.1°
C19	N5	N7	C20	0.5°	0.0°
N5	C19	C21	C22	0.4°	0.4°
C19	N5	C18	H15	178.9°	180.0°
N5	C19	C21	H17	179.6°	180.0°
N7	N5	C19	N6	1.6°	0.1°
N7	N5	C19	C21	179.5°	179.7°
N5	N7	C20	N6	0.7°	0.0°
N7	N5	C18	H15	0.6°	0.1°
N5	N7	C20	H16	179.3°	180.0°
C19	N6	C20	N7	1.7°	0.1°
N6	C19	C21	C22	179.0°	179.9°
C19	N6	C20	H16	178.3°	179.9°
N6	C19	C21	H17	1.0°	0.3°
C21	C19	N6	C20	179.4°	179.6°
C19	C21	C22	H17	180.0°	179.6°
C19	C21	C22	H18	178.6°	180.0°
N6	C20	N7	H16	180.0°	180.0°
H2	C1	H3	H1	120.0°	120.0°
H4	C4	C5	H5	1.5°	0.0°
H5	C5	C6	H6	0.0°	0.2°
H11	C12	C13	H12	0.6°	0.1°
H12	C13	C14	H13	0.8°	0.1°
H18	C22	C21	H17	1.5°	0.4°
H9	C10	N4	H10	68.2°	120.0°
H8	C10	N4	H10	172.7°	120.0°
H13	C14	C15	H14	1.4°	0.1°

Release date:	2024-03-13
Definition date:	2024-03-01
Last modified:	2024-03-08
Release status:	REL
Processing site:	PDBC
Derived from:	8YHF