A1KEY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C13	sing	1.51Å	1.50Å
C13	C17	doub	1.38Å	1.39Å	Aromatic
C13	C16	sing	1.38Å	1.38Å	Aromatic
C17	C14	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C14	C12	doub	1.38Å	1.39Å	Aromatic
C15	C12	sing	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.51Å	1.51Å
C9	N7	doub	1.31Å	1.31Å	Aromatic
C9	N1	sing	1.36Å	1.36Å	Aromatic
N7	N6	sing	1.29Å	1.29Å	Aromatic
C11	N10	sing	1.46Å	1.47Å
N10	C3	sing	1.38Å	1.40Å
N1	C3	sing	1.37Å	1.37Å	Aromatic
N1	C2	sing	1.37Å	1.38Å	Aromatic
N6	C2	doub	1.32Å	1.32Å	Aromatic
C3	C5	doub	1.37Å	1.36Å	Aromatic
C2	N4	sing	1.34Å	1.34Å	Aromatic
C5	C8	sing	1.40Å	1.41Å	Aromatic
N4	C8	doub	1.32Å	1.32Å	Aromatic
C8	C18	sing	1.51Å	1.51Å
C5	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
N10	H5	sing	0.97Å	1.00Å
C11	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C13	C17	121.5°	120.0°
C19	C13	C16	118.8°	120.0°
C13	C19	H13	109.5°	109.5°
C13	C19	H14	109.5°	109.5°
C13	C19	H15	109.4°	109.5°
C17	C13	C16	119.8°	120.0°
C13	C17	C14	119.8°	120.0°
C13	C17	H3	120.1°	120.0°
C13	C16	C15	120.4°	120.0°
C13	C16	H9	119.8°	120.0°
C17	C14	C12	120.1°	120.0°
C14	C17	H3	120.1°	120.0°
C17	C14	H8	120.0°	120.0°
C16	C15	C12	120.5°	120.0°
C16	C15	H2	119.8°	120.0°
C15	C16	H9	119.8°	120.0°
C14	C12	C15	119.4°	120.0°
C14	C12	C11	122.6°	120.0°
C12	C14	H8	120.0°	120.0°
C15	C12	C11	118.0°	120.0°
C12	C15	H2	119.8°	120.0°
C12	C11	N10	111.3°	109.5°
C12	C11	H6	109.0°	109.4°
C12	C11	H7	109.0°	109.4°
N7	C9	N1	107.3°	107.4°
C9	N7	N6	110.5°	110.3°
N7	C9	H4	126.4°	126.3°
C9	N1	C3	133.2°	134.0°
C9	N1	C2	106.2°	106.0°
N1	C9	H4	126.3°	126.3°
N7	N6	C2	109.6°	109.7°
C11	N10	C3	113.6°	120.0°
C11	N10	H5	108.4°	120.0°
N10	C11	H6	109.0°	109.5°
N10	C11	H7	109.0°	109.5°
N10	C3	N1	118.1°	120.6°
N10	C3	C5	123.2°	120.6°
C3	N10	H5	108.4°	120.0°
C3	N1	C2	120.5°	120.0°
N1	C3	C5	118.7°	118.8°
N1	C2	N6	106.4°	106.6°
N1	C2	N4	120.3°	120.3°
N6	C2	N4	133.3°	133.2°
C3	C5	C8	119.2°	119.3°
C3	C5	H1	120.4°	120.4°
C2	N4	C8	120.7°	121.1°
C5	C8	N4	120.5°	120.5°
C5	C8	C18	119.9°	119.7°
C8	C5	H1	120.4°	120.3°
N4	C8	C18	119.5°	119.7°
C8	C18	H10	109.5°	109.5°
C8	C18	H11	109.4°	109.4°
C8	C18	H12	109.4°	109.4°
H6	C11	H7	109.5°	109.5°
H10	C18	H11	109.5°	109.6°
H10	C18	H12	109.4°	109.5°
H11	C18	H12	109.5°	109.5°
H13	C19	H14	109.5°	109.5°
H13	C19	H15	109.5°	109.5°
H14	C19	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C13	C17	C16	179.3°	179.7°
C19	C13	C17	C14	180.0°	179.7°
C19	C13	C16	C15	179.6°	179.8°
C19	C13	C17	H3	0.0°	0.3°
C19	C13	C16	H9	0.4°	0.3°
C13	C19	H13	H14	120.0°	120.0°
C13	C19	H13	H15	120.0°	120.1°
C13	C19	H14	H15	120.0°	120.0°
C13	C17	C14	H3	180.0°	179.9°
C17	C13	C16	C15	1.0°	0.1°
C13	C17	C14	C12	0.9°	0.0°
C13	C17	C14	H8	179.1°	179.9°
C17	C13	C16	H9	178.9°	180.0°
C17	C13	C19	H13	90.3°	90.0°
C17	C13	C19	H14	149.7°	150.0°
C17	C13	C19	H15	29.7°	30.1°
C16	C13	C17	C14	0.7°	0.0°
C13	C16	C15	H9	180.0°	179.9°
C13	C16	C15	C12	1.6°	0.1°
C13	C16	C15	H2	178.4°	180.0°
C16	C13	C17	H3	179.3°	180.0°
C16	C13	C19	H13	90.3°	90.3°
C16	C13	C19	H14	29.7°	29.7°
C16	C13	C19	H15	149.7°	149.6°
C17	C14	C12	H8	180.0°	179.9°
C17	C14	C12	C15	1.4°	0.0°
C17	C14	C12	C11	179.6°	179.9°
C16	C15	C12	C14	1.8°	0.1°
C16	C15	C12	H2	180.0°	179.9°
C16	C15	C12	C11	179.2°	180.0°
C14	C12	C15	C11	179.0°	179.9°
C14	C12	C11	N10	10.5°	90.0°
C14	C12	C15	H2	178.2°	180.0°
C12	C14	C17	H3	179.1°	179.9°
C14	C12	C11	H6	130.8°	150.0°
C14	C12	C11	H7	109.8°	30.1°
C15	C12	C11	N10	170.5°	90.0°
C15	C12	C11	H6	50.3°	30.1°
C15	C12	C11	H7	69.2°	150.0°
C15	C12	C14	H8	178.5°	179.9°
C12	C15	C16	H9	178.4°	180.0°
C12	C11	N10	H6	120.3°	120.0°
C12	C11	N10	H7	120.3°	120.0°
C12	C11	N10	C3	85.7°	180.0°
C11	C12	C15	H2	0.8°	0.1°
C12	C11	N10	H5	153.7°	0.1°
C12	C11	H6	H7	119.2°	119.9°
C11	C12	C14	H8	0.4°	0.0°
N7	C9	N1	H4	180.0°	179.5°
N7	C9	N1	C3	179.7°	179.9°
N7	C9	N1	C2	0.0°	0.4°
C9	N7	N6	C2	0.1°	0.3°
N1	C9	N7	N6	0.0°	0.4°
C9	N1	C3	N10	3.4°	0.4°
C9	N1	C3	C2	179.8°	179.6°
C9	N1	C2	N6	0.1°	0.3°
C9	N1	C3	C5	177.2°	179.6°
C9	N1	C2	N4	177.8°	179.8°
N7	N6	C2	N1	0.2°	0.0°
N7	N6	C2	N4	177.3°	179.9°
N6	N7	C9	H4	180.0°	180.0°
C11	N10	C3	H5	120.6°	179.9°
C11	N10	C3	N1	155.0°	180.0°
C11	N10	C3	C5	25.6°	0.0°
N10	C11	H6	H7	119.2°	120.1°
N10	C3	N1	C5	179.5°	180.0°
N10	C3	N1	C2	176.4°	180.0°
N10	C3	C5	C8	178.5°	180.0°
N10	C3	C5	H1	1.5°	0.0°
C3	N10	C11	H6	34.6°	60.0°
C3	N10	C11	H7	154.0°	60.0°
C3	N1	C2	N6	179.7°	180.0°
C3	N1	C2	N4	2.4°	0.1°
N1	C3	C5	C8	0.9°	0.0°
N1	C3	C5	H1	179.1°	180.0°
C3	N1	C9	H4	0.3°	0.4°
N1	C3	N10	H5	84.4°	0.0°
N1	C2	N6	N4	177.5°	179.9°
C2	N1	C3	C5	3.1°	0.0°
N1	C2	N4	C8	0.6°	0.0°
C2	N1	C9	H4	180.0°	179.9°
N6	C2	N4	C8	176.6°	179.9°
C3	C5	C8	H1	180.0°	179.9°
C3	C5	C8	N4	2.0°	0.1°
C3	C5	C8	C18	180.0°	180.0°
C5	C3	N10	H5	95.0°	180.0°
C2	N4	C8	C5	2.8°	0.0°
C2	N4	C8	C18	179.3°	180.0°
C5	C8	N4	C18	177.9°	180.0°
C5	C8	C18	H10	177.9°	90.0°
C5	C8	C18	H11	62.0°	149.9°
C5	C8	C18	H12	58.0°	30.0°
N4	C8	C5	H1	178.0°	180.0°
N4	C8	C18	H10	0.0°	90.1°
N4	C8	C18	H11	120.0°	30.0°
N4	C8	C18	H12	120.0°	149.9°
C18	C8	C5	H1	0.1°	0.0°
C8	C18	H10	H11	120.0°	120.0°
C8	C18	H10	H12	120.0°	120.0°
C8	C18	H11	H12	120.0°	119.9°
H2	C15	C16	H9	1.7°	0.1°
H3	C17	C14	H8	0.9°	0.0°
H5	N10	C11	H6	86.0°	119.9°
H5	N10	C11	H7	33.4°	120.0°
H10	C18	H11	H12	120.0°	120.0°
H13	C19	H14	H15	120.0°	120.0°

Release date:	2026-08-05
Definition date:	2026-07-23
Last modified:	2026-07-31
Release status:	REL
Processing site:	PDBE
Derived from:	32RY