A1AD7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	N17	doub	1.32Å	1.35Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
N17	C18	sing	1.33Å	1.34Å	Aromatic
C15	C14	doub	1.40Å	1.39Å	Aromatic
C18	N19	sing	1.37Å	1.37Å	Aromatic
C18	C22	doub	1.41Å	1.39Å	Aromatic
N19	C20	sing	1.37Å	1.37Å	Aromatic
C14	C22	sing	1.41Å	1.40Å	Aromatic
C14	C4	sing	1.48Å	1.43Å
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C22	C21	sing	1.46Å	1.42Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C20	C21	doub	1.34Å	1.38Å	Aromatic
C4	C3	doub	1.36Å	1.37Å	Aromatic
C4	C5	sing	1.42Å	1.42Å	Aromatic
C3	N2	sing	1.35Å	1.36Å	Aromatic
C10	F11	sing	1.35Å	1.34Å
C10	C12	doub	1.38Å	1.38Å	Aromatic
C7	C5	sing	1.48Å	1.44Å
C7	N13	doub	1.33Å	1.35Å	Aromatic
C5	N6	doub	1.32Å	1.33Å	Aromatic
N2	N6	sing	1.40Å	1.34Å	Aromatic
N2	C1	sing	1.46Å	1.42Å
C12	N13	sing	1.32Å	1.35Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N19	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N17	C16	C15	125.7°	121.8°
C16	N17	C18	113.4°	121.9°
N17	C16	H6	117.1°	119.1°
C16	C15	C14	118.9°	119.2°
C16	C15	H5	120.5°	120.4°
C15	C16	H6	117.2°	119.1°
N17	C18	N19	123.9°	133.1°
N17	C18	C22	126.7°	119.9°
C15	C14	C22	117.6°	117.8°
C15	C14	C4	121.4°	121.1°
C14	C15	H5	120.6°	120.4°
N19	C18	C22	109.4°	107.0°
C18	N19	C20	107.9°	110.0°
C18	N19	H12	126.1°	125.0°
C18	C22	C14	117.8°	119.3°
C18	C22	C21	106.3°	106.3°
N19	C20	C21	109.3°	109.8°
N19	C20	H7	125.3°	125.1°
C20	N19	H12	126.0°	125.0°
C22	C14	C4	121.0°	121.1°
C14	C22	C21	135.9°	134.3°
C14	C4	C3	120.3°	126.3°
C14	C4	C5	134.7°	126.3°
C8	C9	C10	119.0°	118.5°
C9	C8	C7	117.8°	119.1°
C9	C8	H10	121.1°	120.5°
C8	C9	H11	120.5°	120.7°
C9	C10	F11	121.4°	120.3°
C9	C10	C12	119.6°	119.4°
C10	C9	H11	120.5°	120.8°
C22	C21	C20	107.0°	106.9°
C22	C21	H8	126.5°	126.5°
C8	C7	C5	121.3°	119.7°
C8	C7	N13	123.9°	120.6°
C7	C8	H10	121.1°	120.4°
C21	C20	H7	125.4°	125.1°
C20	C21	H8	126.5°	126.6°
C3	C4	C5	104.9°	107.4°
C4	C3	N2	103.6°	107.9°
C4	C3	H9	128.2°	126.0°
C4	C5	C7	129.5°	126.1°
C4	C5	N6	113.5°	107.8°
C3	N2	N6	117.6°	108.4°
C3	N2	C1	124.2°	125.8°
N2	C3	H9	128.2°	126.1°
F11	C10	C12	119.0°	120.3°
C10	C12	N13	122.5°	120.9°
C10	C12	H4	118.8°	119.6°
C5	C7	N13	114.8°	119.7°
C7	C5	N6	117.0°	126.1°
C7	N13	C12	117.3°	121.6°
C5	N6	N2	100.3°	108.5°
N6	N2	C1	118.3°	125.8°
N2	C1	H1	109.5°	109.5°
N2	C1	H2	109.5°	109.5°
N2	C1	H3	109.5°	109.5°
N13	C12	H4	118.8°	119.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N17	C16	C15	H6	180.0°	180.0°
N17	C16	C15	C14	0.4°	0.0°
C16	N17	C18	N19	179.8°	179.8°
C16	N17	C18	C22	0.0°	0.5°
N17	C16	C15	H5	179.6°	179.9°
C15	C16	N17	C18	0.5°	0.3°
C16	C15	C14	H5	180.0°	179.9°
C16	C15	C14	C22	0.3°	0.0°
C16	C15	C14	C4	179.3°	179.8°
N17	C18	N19	C22	179.8°	179.4°
N17	C18	N19	C20	180.0°	179.4°
N17	C18	C22	C14	0.7°	0.5°
N17	C18	C22	C21	179.8°	179.4°
C18	N17	C16	H6	179.5°	179.7°
N17	C18	N19	H12	0.0°	0.6°
C15	C14	C22	C18	0.8°	0.3°
C15	C14	C22	C4	179.7°	179.7°
C15	C14	C22	C21	179.9°	179.7°
C15	C14	C4	C3	39.0°	65.3°
C15	C14	C4	C5	141.4°	114.7°
C14	C15	C16	H6	179.6°	179.9°
C18	N19	C20	H12	180.0°	180.0°
N19	C18	C22	C14	179.5°	180.0°
N19	C18	C22	C21	0.0°	0.0°
C18	N19	C20	C21	0.3°	0.0°
C18	N19	C20	H7	179.7°	179.9°
C22	C18	N19	C20	0.2°	0.0°
C18	C22	C14	C21	179.3°	180.0°
C18	C22	C14	C4	178.9°	180.0°
C18	C22	C21	C20	0.2°	0.1°
C18	C22	C21	H8	179.8°	180.0°
C22	C18	N19	H12	179.8°	180.0°
N19	C20	C21	C22	0.3°	0.1°
N19	C20	C21	H7	180.0°	179.9°
N19	C20	C21	H8	179.7°	180.0°
C14	C22	C21	C20	179.2°	180.0°
C22	C14	C4	C3	141.4°	115.0°
C22	C14	C4	C5	38.3°	65.0°
C22	C14	C15	H5	179.7°	179.9°
C14	C22	C21	H8	0.8°	0.0°
C4	C14	C22	C21	0.5°	0.0°
C14	C4	C3	C5	179.8°	180.0°
C14	C4	C3	N2	178.8°	180.0°
C14	C4	C5	C7	3.3°	0.1°
C14	C4	C5	N6	178.8°	180.0°
C4	C14	C15	H5	0.6°	0.4°
C14	C4	C3	H9	1.2°	0.2°
C8	C9	C10	H11	180.0°	179.9°
C9	C8	C7	H10	180.0°	180.0°
C8	C9	C10	F11	179.8°	180.0°
C8	C9	C10	C12	0.3°	0.2°
C9	C8	C7	C5	179.5°	180.0°
C9	C8	C7	N13	1.1°	0.3°
C10	C9	C8	C7	0.4°	0.0°
C9	C10	F11	C12	179.9°	179.8°
C9	C10	C12	N13	0.4°	0.2°
C9	C10	C12	H4	179.6°	179.8°
C10	C9	C8	H10	179.6°	180.0°
C22	C21	C20	H8	180.0°	179.9°
C22	C21	C20	H7	179.6°	179.9°
C8	C7	C5	C4	35.0°	155.3°
C8	C7	C5	N13	179.5°	179.8°
C8	C7	C5	N6	142.8°	24.7°
C8	C7	N13	C12	0.9°	0.3°
C7	C8	C9	H11	179.6°	179.9°
C21	C20	N19	H12	179.7°	180.0°
C4	C3	N2	H9	180.0°	179.8°
C3	C4	C5	C7	177.0°	179.9°
C3	C4	C5	N6	0.9°	0.0°
C4	C3	N2	N6	0.9°	0.0°
C4	C3	N2	C1	179.9°	179.8°
C5	C4	C3	N2	1.0°	0.0°
C4	C5	C7	N6	177.8°	179.9°
C4	C5	C7	N13	145.5°	25.0°
C4	C5	N6	N2	0.4°	0.0°
C5	C4	C3	H9	179.0°	179.8°
C3	N2	N6	C5	0.4°	0.0°
C3	N2	N6	C1	179.2°	179.7°
C3	N2	C1	H1	179.1°	90.0°
C3	N2	C1	H2	59.1°	150.0°
C3	N2	C1	H3	60.9°	30.0°
F11	C10	C12	N13	179.7°	180.0°
F11	C10	C12	H4	0.3°	0.0°
F11	C10	C9	H11	0.2°	0.1°
C10	C12	N13	C7	0.2°	0.0°
C10	C12	N13	H4	180.0°	180.0°
C12	C10	C9	H11	179.7°	179.7°
C7	C5	N6	N2	177.8°	180.0°
C5	C7	N13	C12	179.6°	180.0°
C5	C7	C8	H10	0.5°	0.0°
N13	C7	C5	N6	36.7°	155.1°
C7	N13	C12	H4	179.8°	180.0°
N13	C7	C8	H10	179.0°	179.7°
C5	N6	N2	C1	179.6°	179.8°
N6	N2	C1	H1	0.0°	90.3°
N6	N2	C1	H2	120.0°	29.7°
N6	N2	C1	H3	120.0°	149.7°
N6	N2	C3	H9	179.1°	179.8°
N2	C1	H1	H2	120.0°	120.0°
N2	C1	H1	H3	120.0°	120.0°
N2	C1	H2	H3	120.0°	120.0°
C1	N2	C3	H9	0.1°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H5	C15	C16	H6	0.4°	0.1°
H7	C20	C21	H8	0.4°	0.1°
H7	C20	N19	H12	0.4°	0.1°
H10	C8	C9	H11	0.4°	0.1°

Release date:	2024-05-08
Definition date:	2024-02-05
Last modified:	2024-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	8VXD