A1CX9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C17	doub	1.38Å	1.38Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C19	C14	doub	1.40Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.48Å	1.49Å
N20	C13	doub	1.32Å	1.33Å	Aromatic
N20	N21	sing	1.28Å	1.34Å	Aromatic
C13	C6	sing	1.41Å	1.41Å	Aromatic
N21	C4	doub	1.33Å	1.33Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C7	sing	1.40Å	1.39Å	Aromatic
C11	N10	sing	1.32Å	1.34Å	Aromatic
C6	C7	sing	1.48Å	1.49Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C4	N2	sing	1.39Å	1.36Å
C1	N2	sing	1.46Å	1.45Å
N10	C9	doub	1.32Å	1.34Å	Aromatic
N2	C3	sing	1.47Å	1.45Å
C8	C9	sing	1.38Å	1.38Å	Aromatic
C3	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C18	C19	120.3°	120.2°
C18	C17	C16	119.8°	120.3°
C18	C17	H10	120.1°	119.9°
C17	C18	H11	119.9°	119.9°
C18	C19	C14	120.7°	119.9°
C19	C18	H11	119.8°	120.0°
C18	C19	H16	119.7°	120.1°
C17	C16	C15	120.3°	120.1°
C17	C16	H9	119.8°	120.0°
C16	C17	H10	120.1°	119.9°
C19	C14	C15	118.3°	119.7°
C19	C14	C13	120.4°	120.1°
C14	C19	H16	119.7°	120.1°
C16	C15	C14	120.6°	119.9°
C16	C15	H8	119.7°	120.1°
C15	C16	H9	119.8°	119.9°
C15	C14	C13	121.3°	120.2°
C14	C15	H8	119.7°	120.0°
C14	C13	N20	113.9°	120.2°
C14	C13	C6	124.3°	120.2°
C13	N20	N21	120.9°	122.3°
N20	C13	C6	121.9°	119.6°
N20	N21	C4	119.6°	122.5°
C13	C6	C7	124.9°	121.1°
C13	C6	C5	116.7°	117.7°
N21	C4	C5	122.8°	120.0°
N21	C4	N2	116.3°	120.0°
C11	C12	C7	119.2°	119.0°
C12	C11	N10	123.7°	120.9°
C11	C12	H6	120.4°	120.5°
C12	C11	H15	118.1°	119.5°
C12	C7	C6	121.5°	120.9°
C12	C7	C8	117.3°	118.2°
C7	C12	H6	120.4°	120.5°
C11	N10	C9	116.8°	122.0°
N10	C11	H15	118.2°	119.6°
C7	C6	C5	118.4°	121.2°
C6	C7	C8	121.1°	120.9°
C6	C5	C4	118.1°	117.9°
C6	C5	H4	121.0°	121.1°
C7	C8	C9	119.3°	119.0°
C7	C8	H5	120.3°	120.5°
C5	C4	N2	120.9°	120.0°
C4	C5	H4	120.9°	121.0°
C4	N2	C1	121.0°	120.0°
C4	N2	C3	121.0°	120.0°
C1	N2	C3	118.0°	120.0°
N2	C1	H12	109.5°	109.5°
N2	C1	H13	109.5°	109.5°
N2	C1	H14	109.5°	109.4°
N10	C9	C8	123.7°	120.9°
N10	C9	H7	118.2°	119.5°
N2	C3	H1	109.5°	109.4°
N2	C3	H2	109.5°	109.5°
N2	C3	H3	109.5°	109.5°
C9	C8	H5	120.4°	120.5°
C8	C9	H7	118.1°	119.6°
H1	C3	H2	109.5°	109.5°
H1	C3	H3	109.4°	109.5°
H2	C3	H3	109.5°	109.5°
H12	C1	H13	109.5°	109.4°
H12	C1	H14	109.5°	109.5°
H13	C1	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C18	C19	H11	180.0°	179.7°
C18	C17	C16	H10	180.0°	179.9°
C17	C18	C19	C14	0.0°	0.6°
C18	C17	C16	C15	0.1°	0.1°
C18	C17	C16	H9	179.9°	180.0°
C17	C18	C19	H16	180.0°	180.0°
C19	C18	C17	C16	0.1°	0.4°
C18	C19	C14	H16	180.0°	179.4°
C18	C19	C14	C15	0.0°	0.6°
C18	C19	C14	C13	177.9°	179.7°
C19	C18	C17	H10	179.9°	179.8°
C17	C16	C15	H9	180.0°	179.9°
C17	C16	C15	C14	0.0°	0.1°
C17	C16	C15	H8	180.0°	180.0°
C16	C17	C18	H11	179.9°	180.0°
C19	C14	C15	C16	0.0°	0.3°
C19	C14	C15	C13	177.9°	179.7°
C19	C14	C13	N20	48.5°	144.7°
C19	C14	C13	C6	132.0°	35.3°
C19	C14	C15	H8	180.0°	179.8°
C14	C19	C18	H11	180.0°	179.8°
C16	C15	C14	H8	180.0°	179.9°
C16	C15	C14	C13	177.9°	180.0°
C15	C16	C17	H10	179.9°	180.0°
C15	C14	C13	N20	129.3°	35.0°
C15	C14	C13	C6	50.1°	145.0°
C14	C15	C16	H9	180.0°	180.0°
C15	C14	C19	H16	180.0°	180.0°
C14	C13	N20	C6	179.5°	180.0°
C14	C13	N20	N21	178.8°	179.7°
C14	C13	C6	C7	2.8°	0.0°
C14	C13	C6	C5	178.5°	180.0°
C13	C14	C15	H8	2.1°	0.1°
C13	C14	C19	H16	2.1°	0.3°
C13	N20	N21	C4	0.2°	0.3°
N20	C13	C6	C7	177.8°	180.0°
N20	C13	C6	C5	0.9°	0.0°
N21	N20	C13	C6	0.7°	0.3°
N20	N21	C4	C5	0.0°	0.0°
N20	N21	C4	N2	179.4°	180.0°
C13	C6	C7	C12	54.5°	50.3°
C13	C6	C7	C5	178.7°	180.0°
C13	C6	C7	C8	128.8°	130.0°
C13	C6	C5	C4	0.7°	0.3°
C13	C6	C5	H4	179.3°	180.0°
N21	C4	C5	C6	0.2°	0.3°
N21	C4	C5	N2	179.4°	180.0°
N21	C4	N2	C1	1.8°	175.0°
N21	C4	N2	C3	177.7°	5.0°
N21	C4	C5	H4	179.8°	180.0°
C11	C12	C7	H6	180.0°	180.0°
C12	C11	N10	H15	180.0°	179.9°
C11	C12	C7	C6	176.8°	179.7°
C11	C12	C7	C8	0.0°	0.0°
C12	C11	N10	C9	0.0°	0.0°
C7	C12	C11	N10	0.0°	0.0°
C12	C7	C6	C8	176.7°	179.7°
C12	C7	C6	C5	124.2°	129.7°
C12	C7	C8	C9	0.0°	0.0°
C12	C7	C8	H5	180.0°	180.0°
C7	C12	C11	H15	180.0°	180.0°
C11	N10	C9	C8	0.0°	0.0°
N10	C11	C12	H6	180.0°	180.0°
C11	N10	C9	H7	180.0°	179.9°
C7	C6	C5	C4	178.2°	179.7°
C6	C7	C8	C9	176.8°	179.7°
C7	C6	C5	H4	1.8°	0.0°
C6	C7	C8	H5	3.2°	0.3°
C6	C7	C12	H6	3.2°	0.2°
C5	C6	C7	C8	52.5°	50.0°
C6	C5	C4	H4	180.0°	179.8°
C6	C5	C4	N2	179.6°	179.7°
C7	C8	C9	N10	0.0°	0.0°
C7	C8	C9	H5	180.0°	180.0°
C8	C7	C12	H6	179.9°	180.0°
C7	C8	C9	H7	180.0°	179.9°
C5	C4	N2	C1	178.7°	5.0°
C5	C4	N2	C3	1.8°	175.0°
C4	N2	C1	C3	179.5°	180.0°
C4	N2	C3	H1	180.0°	90.0°
C4	N2	C3	H2	60.0°	30.0°
C4	N2	C3	H3	60.0°	150.0°
N2	C4	C5	H4	0.4°	0.1°
C4	N2	C1	H12	180.0°	90.0°
C4	N2	C1	H13	60.0°	150.0°
C4	N2	C1	H14	60.0°	30.0°
C1	N2	C3	H1	0.5°	90.0°
C1	N2	C3	H2	119.5°	150.0°
C1	N2	C3	H3	120.5°	30.0°
N2	C1	H12	H13	120.0°	120.0°
N2	C1	H12	H14	120.0°	120.0°
N2	C1	H13	H14	120.0°	120.0°
N10	C9	C8	H7	180.0°	179.9°
N10	C9	C8	H5	180.0°	180.0°
C9	N10	C11	H15	180.0°	180.0°
N2	C3	H1	H2	120.0°	120.0°
N2	C3	H1	H3	120.0°	120.0°
N2	C3	H2	H3	120.0°	120.0°
C3	N2	C1	H12	0.5°	90.0°
C3	N2	C1	H13	120.5°	30.0°
C3	N2	C1	H14	119.5°	150.0°
H1	C3	H2	H3	120.0°	120.0°
H5	C8	C9	H7	0.0°	0.0°
H6	C12	C11	H15	0.0°	0.0°
H8	C15	C16	H9	0.0°	0.1°
H9	C16	C17	H10	0.1°	0.1°
H10	C17	C18	H11	0.1°	0.1°
H11	C18	C19	H16	0.0°	0.3°
H12	C1	H13	H14	120.0°	120.0°

Release date:	2025-11-19
Definition date:	2025-10-10
Last modified:	2025-11-14
Release status:	REL
Processing site:	RCSB
Derived from:	9YLH