A1CCX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C16	doub	1.38Å	1.30Å	Aromatic
C18	C19	sing	1.39Å	1.49Å	Aromatic
C16	C14	sing	1.39Å	1.53Å	Aromatic
O2	C19	sing	1.36Å	1.38Å
O2	C20	sing	1.43Å	1.39Å
C19	C17	doub	1.39Å	1.31Å	Aromatic
C14	N3	sing	1.40Å	1.46Å
C14	C15	doub	1.39Å	1.31Å	Aromatic
N3	C13	sing	1.39Å	1.44Å
C17	C15	sing	1.38Å	1.52Å	Aromatic
C13	S1	sing	1.76Å	1.65Å	Aromatic
C13	N2	doub	1.29Å	1.32Å	Aromatic
S1	C12	sing	1.76Å	1.68Å	Aromatic
N2	C11	sing	1.34Å	1.42Å	Aromatic
C12	C11	doub	1.35Å	1.47Å	Aromatic
C11	C8	sing	1.47Å	1.47Å
C8	O1	doub	1.22Å	1.15Å
C8	N1	sing	1.35Å	1.43Å
C3	N1	sing	1.47Å	1.41Å
C3	C5	sing	1.51Å	1.65Å
C7	C5	doub	1.39Å	1.50Å	Aromatic
C7	C10	sing	1.38Å	1.33Å	Aromatic
N1	C1	sing	1.47Å	1.31Å
C5	C4	sing	1.38Å	1.37Å	Aromatic
C10	C9	doub	1.38Å	1.53Å	Aromatic
C1	C2	sing	1.53Å	1.41Å
C4	C2	sing	1.51Å	1.52Å
C4	C6	doub	1.39Å	1.49Å	Aromatic
C9	C6	sing	1.38Å	1.31Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C20	H18	sing	1.09Å	1.10Å
C20	H19	sing	1.09Å	1.10Å
C20	H17	sing	1.09Å	1.10Å
C17	H15	sing	1.08Å	1.08Å
C18	H16	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
N3	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C18	C19	117.6°	120.0°
C18	C16	C14	122.6°	120.0°
C18	C16	H14	118.7°	120.0°
C16	C18	H16	121.2°	120.0°
C18	C19	O2	115.3°	120.0°
C18	C19	C17	121.1°	120.1°
C19	C18	H16	121.2°	119.9°
C16	C14	N3	119.3°	120.0°
C16	C14	C15	119.1°	120.0°
C14	C16	H14	118.7°	120.0°
C19	O2	C20	115.7°	117.0°
O2	C19	C17	123.6°	120.0°
O2	C20	H18	109.5°	109.4°
O2	C20	H19	109.5°	109.5°
O2	C20	H17	109.5°	109.5°
C19	C17	C15	121.1°	120.0°
C19	C17	H15	119.5°	120.0°
N3	C14	C15	121.6°	120.0°
C14	N3	C13	122.6°	120.0°
C14	N3	H12	118.7°	120.0°
C14	C15	C17	118.5°	120.0°
C14	C15	H13	120.7°	120.0°
N3	C13	S1	117.7°	125.2°
N3	C13	N2	123.9°	125.2°
C13	N3	H12	118.7°	120.0°
C17	C15	H13	120.7°	120.0°
C15	C17	H15	119.5°	120.0°
S1	C13	N2	118.4°	109.6°
C13	S1	C12	90.1°	90.2°
C13	N2	C11	111.0°	116.9°
S1	C12	C11	112.1°	108.3°
S1	C12	H11	123.9°	125.9°
N2	C11	C12	108.4°	115.0°
N2	C11	C8	132.7°	122.4°
C12	C11	C8	118.7°	122.6°
C11	C12	H11	124.0°	125.8°
C11	C8	O1	111.4°	120.0°
C11	C8	N1	129.1°	120.1°
O1	C8	N1	119.2°	120.0°
C8	N1	C3	128.6°	121.3°
C8	N1	C1	118.5°	121.4°
N1	C3	C5	123.2°	109.7°
C3	N1	C1	112.9°	117.3°
N1	C3	H5	105.9°	109.5°
N1	C3	H6	106.0°	109.5°
C3	C5	C7	126.1°	117.8°
C3	C5	C4	117.2°	122.3°
C5	C3	H5	105.9°	109.4°
C5	C3	H6	105.9°	109.4°
C5	C7	C10	122.7°	120.4°
C7	C5	C4	116.7°	119.9°
C5	C7	H8	118.7°	119.8°
C7	C10	C9	119.1°	119.8°
C10	C7	H8	118.6°	119.8°
C7	C10	H10	120.5°	120.1°
N1	C1	C2	125.8°	107.9°
N1	C1	H1	105.2°	109.8°
N1	C1	H2	105.3°	109.9°
C5	C4	C2	113.4°	122.9°
C5	C4	C6	120.9°	119.5°
C10	C9	C6	118.7°	119.8°
C10	C9	H9	120.6°	120.1°
C9	C10	H10	120.4°	120.1°
C1	C2	C4	121.0°	110.9°
C2	C1	H1	105.3°	109.8°
C2	C1	H2	105.3°	109.8°
C1	C2	H3	106.5°	109.2°
C1	C2	H4	106.5°	109.2°
C2	C4	C6	125.7°	117.6°
C4	C2	H3	106.5°	109.2°
C4	C2	H4	106.5°	109.1°
C4	C6	C9	121.8°	120.6°
C4	C6	H7	119.1°	119.7°
C6	C9	H9	120.6°	120.1°
C9	C6	H7	119.1°	119.7°
H1	C1	H2	109.5°	109.8°
H3	C2	H4	109.4°	109.2°
H5	C3	H6	109.5°	109.4°
H18	C20	H19	109.5°	109.5°
H18	C20	H17	109.4°	109.5°
H19	C20	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C18	C19	H16	180.0°	179.9°
C18	C16	C14	H14	180.0°	180.0°
C16	C18	C19	O2	179.3°	180.0°
C16	C18	C19	C17	0.5°	0.2°
C18	C16	C14	N3	179.3°	180.0°
C18	C16	C14	C15	0.5°	0.3°
C19	C18	C16	C14	0.4°	0.1°
C18	C19	O2	C17	178.8°	179.8°
C18	C19	O2	C20	163.2°	0.2°
C18	C19	C17	C15	1.3°	0.2°
C19	C18	C16	H14	179.6°	179.9°
C18	C19	C17	H15	178.8°	179.9°
C16	C14	N3	C15	179.8°	179.7°
C16	C14	N3	C13	123.6°	140.8°
C16	C14	C15	C17	0.3°	0.3°
C16	C14	C15	H13	179.7°	179.8°
C14	C16	C18	H16	179.6°	180.0°
C16	C14	N3	H12	56.4°	39.2°
O2	C19	C17	C15	180.0°	180.0°
C19	O2	C20	H18	180.0°	60.0°
C19	O2	C20	H19	60.0°	60.0°
C19	O2	C20	H17	60.0°	180.0°
O2	C19	C17	H15	0.1°	0.3°
O2	C19	C18	H16	0.7°	0.1°
C20	O2	C19	C17	18.0°	180.0°
O2	C20	H18	H19	120.0°	120.0°
O2	C20	H18	H17	120.0°	120.0°
O2	C20	H19	H17	120.0°	120.0°
C19	C17	C15	C14	1.2°	0.0°
C19	C17	C15	H15	180.0°	179.7°
C19	C17	C15	H13	178.8°	180.0°
C17	C19	C18	H16	179.5°	179.7°
C14	N3	C13	H12	180.0°	180.0°
N3	C14	C15	C17	179.9°	180.0°
C14	N3	C13	S1	152.9°	5.6°
C14	N3	C13	N2	26.8°	174.5°
N3	C14	C15	H13	0.1°	0.1°
N3	C14	C16	H14	0.7°	0.0°
C15	C14	N3	C13	56.6°	39.4°
C14	C15	C17	H13	180.0°	179.9°
C15	C14	C16	H14	179.5°	179.7°
C14	C15	C17	H15	178.8°	179.7°
C15	C14	N3	H12	123.4°	140.5°
N3	C13	S1	N2	179.7°	179.9°
N3	C13	S1	C12	179.7°	180.0°
N3	C13	N2	C11	179.4°	179.8°
S1	C13	N2	C11	0.9°	0.1°
C13	S1	C12	C11	0.8°	0.2°
C13	S1	C12	H11	179.2°	179.9°
S1	C13	N3	H12	27.1°	174.4°
N2	C13	S1	C12	0.1°	0.1°
C13	N2	C11	C12	1.4°	0.3°
C13	N2	C11	C8	176.0°	179.9°
N2	C13	N3	H12	153.3°	5.4°
S1	C12	C11	N2	1.4°	0.3°
S1	C12	C11	H11	180.0°	179.9°
S1	C12	C11	C8	176.8°	180.0°
N2	C11	C12	C8	175.4°	179.7°
N2	C11	C8	O1	168.9°	172.4°
N2	C11	C8	N1	17.3°	7.7°
N2	C11	C12	H11	178.6°	179.8°
C12	C11	C8	O1	17.0°	7.3°
C12	C11	C8	N1	156.8°	172.7°
C11	C8	O1	N1	174.5°	179.9°
C11	C8	N1	C3	6.3°	5.9°
C11	C8	N1	C1	175.3°	174.1°
C8	C11	C12	H11	3.2°	0.2°
O1	C8	N1	C3	179.7°	174.1°
O1	C8	N1	C1	1.9°	6.0°
C8	N1	C3	C1	178.4°	179.9°
C8	N1	C3	C5	177.5°	135.7°
C8	N1	C1	C2	156.3°	115.7°
C8	N1	C1	H1	81.5°	3.9°
C8	N1	C1	H2	34.2°	124.7°
C8	N1	C3	H5	55.6°	104.3°
C8	N1	C3	H6	60.7°	15.6°
N1	C3	C5	H5	121.9°	120.1°
N1	C3	C5	H6	121.9°	120.1°
N1	C3	C5	C7	169.9°	169.0°
N1	C3	C5	C4	9.1°	11.1°
C3	N1	C1	C2	22.3°	64.4°
C3	N1	C1	H1	99.9°	176.1°
C3	N1	C1	H2	144.5°	55.3°
N1	C3	H5	H6	113.9°	119.9°
C3	C5	C7	C4	179.0°	179.9°
C3	C5	C7	C10	178.2°	179.6°
C5	C3	N1	C1	1.0°	44.4°
C3	C5	C4	C2	0.6°	0.7°
C3	C5	C4	C6	179.5°	179.4°
C5	C3	H5	H6	113.8°	119.8°
C3	C5	C7	H8	1.7°	0.4°
C5	C7	C10	H8	180.0°	180.0°
C5	C7	C10	C9	0.6°	0.0°
C7	C5	C4	C2	179.7°	179.4°
C7	C5	C4	C6	0.4°	0.5°
C7	C5	C3	H5	68.2°	70.9°
C7	C5	C3	H6	48.0°	48.9°
C5	C7	C10	H10	179.4°	179.9°
C10	C7	C5	C4	0.8°	0.3°
C7	C10	C9	H10	180.0°	179.9°
C7	C10	C9	C6	0.8°	0.2°
C7	C10	C9	H9	179.2°	179.9°
N1	C1	C2	H1	122.2°	119.6°
N1	C1	C2	H2	122.2°	119.7°
N1	C1	C2	C4	34.2°	47.4°
N1	C1	H1	H2	112.7°	120.9°
N1	C1	C2	H3	155.8°	167.8°
N1	C1	C2	H4	87.4°	72.9°
C1	N1	C3	H5	122.9°	75.7°
C1	N1	C3	H6	120.9°	164.4°
C5	C4	C2	C1	19.6°	19.6°
C5	C4	C2	C6	179.8°	179.9°
C5	C4	C6	C9	1.8°	0.3°
C5	C4	C2	H3	141.3°	140.0°
C5	C4	C2	H4	102.0°	100.7°
C4	C5	C3	H5	112.8°	109.0°
C4	C5	C3	H6	131.0°	131.2°
C4	C5	C7	H8	179.2°	179.7°
C5	C4	C6	H7	178.2°	179.7°
C10	C9	C6	C4	2.0°	0.0°
C10	C9	C6	H9	180.0°	179.9°
C9	C10	C7	H8	179.4°	179.9°
C10	C9	C6	H7	178.1°	180.0°
C1	C2	C4	H3	121.6°	120.4°
C1	C2	C4	H4	121.6°	120.3°
C1	C2	C4	C6	160.5°	160.5°
C2	C1	H1	H2	112.7°	120.7°
C1	C2	H3	H4	114.8°	119.3°
C2	C4	C6	C9	178.3°	179.6°
C4	C2	C1	H1	88.0°	167.0°
C4	C2	C1	H2	156.4°	72.3°
C4	C2	H3	H4	114.8°	119.3°
C2	C4	C6	H7	1.7°	0.4°
C4	C6	C9	H7	180.0°	180.0°
C6	C4	C2	H3	38.9°	40.1°
C6	C4	C2	H4	77.8°	79.2°
C4	C6	C9	H9	178.0°	180.0°
C6	C9	C10	H10	179.2°	179.7°
H1	C1	C2	H3	33.6°	72.6°
H1	C1	C2	H4	150.4°	46.7°
H2	C1	C2	H3	82.0°	48.1°
H2	C1	C2	H4	34.7°	167.4°
H8	C7	C10	H10	0.6°	0.1°
H9	C9	C10	H10	0.8°	0.2°
H9	C9	C6	H7	2.0°	0.0°
H13	C15	C17	H15	1.2°	0.3°
H14	C16	C18	H16	0.4°	0.0°
H18	C20	H19	H17	120.0°	120.0°

Release date:	2026-03-25
Definition date:	2025-05-14
Last modified:	2026-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	9OLX