A1CUP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C5	N1	sing	1.40Å	1.44Å
N1	C6	sing	1.35Å	1.35Å
C6	S1	doub	1.71Å	1.68Å
C6	N2	sing	1.35Å	1.33Å
N2	C7	sing	1.46Å	1.46Å
C7	C8	sing	1.51Å	1.51Å
C8	C9	doub	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	N3	doub	1.32Å	1.33Å	Aromatic
N3	C11	sing	1.32Å	1.33Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C8	C12	sing	1.39Å	1.38Å	Aromatic
C5	C13	sing	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.51Å
C13	C15	doub	1.38Å	1.39Å	Aromatic
C2	C15	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.08Å	1.08Å
N1	H6	sing	0.97Å	1.00Å
N2	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.8°	119.9°
C1	C2	C15	121.5°	119.9°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	121.7°	120.1°
C3	C2	C15	117.8°	120.2°
C2	C3	H4	119.1°	119.9°
C3	C4	C5	119.6°	119.9°
C4	C3	H4	119.1°	120.0°
C3	C4	H5	120.2°	120.0°
C4	C5	N1	120.8°	120.1°
C4	C5	C13	120.8°	119.9°
C5	C4	H5	120.2°	120.0°
C5	N1	C6	126.8°	119.9°
N1	C5	C13	118.4°	120.0°
C5	N1	H6	116.6°	120.1°
N1	C6	S1	125.1°	120.0°
N1	C6	N2	114.0°	120.0°
C6	N1	H6	116.6°	120.0°
S1	C6	N2	121.0°	120.0°
C6	N2	C7	124.4°	120.0°
C6	N2	H7	117.8°	120.0°
N2	C7	C8	113.6°	109.5°
N2	C7	H8	108.4°	109.5°
N2	C7	H9	108.4°	109.5°
C7	N2	H7	117.8°	120.0°
C7	C8	C9	120.6°	120.8°
C7	C8	C12	122.2°	120.8°
C8	C7	H8	108.5°	109.5°
C8	C7	H9	108.4°	109.4°
C8	C9	C10	119.5°	119.2°
C9	C8	C12	117.2°	118.4°
C8	C9	H10	120.3°	120.4°
C9	C10	N3	123.6°	120.8°
C10	C9	H10	120.3°	120.4°
C9	C10	H11	118.2°	119.6°
C10	N3	C11	116.7°	121.7°
N3	C10	H11	118.2°	119.6°
N3	C11	C12	123.7°	120.8°
N3	C11	H12	118.2°	119.6°
C11	C12	C8	119.3°	119.2°
C12	C11	H12	118.1°	119.6°
C11	C12	H13	120.3°	120.4°
C8	C12	H13	120.4°	120.4°
C5	C13	C14	121.6°	120.1°
C5	C13	C15	117.7°	119.9°
C14	C13	C15	120.7°	120.0°
C13	C14	H14	109.5°	109.5°
C13	C14	H15	109.4°	109.4°
C13	C14	H16	109.5°	109.5°
C13	C15	C2	122.5°	120.0°
C13	C15	H17	118.7°	120.0°
C2	C15	H17	118.8°	120.0°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H8	C7	H9	109.5°	109.5°
H14	C14	H15	109.5°	109.4°
H14	C14	H16	109.5°	109.5°
H15	C14	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C15	179.9°	179.7°
C1	C2	C3	C4	180.0°	180.0°
C1	C2	C15	C13	179.3°	179.8°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	0.0°	0.0°
C1	C2	C15	H17	0.6°	0.1°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	0.4°	0.0°
C3	C2	C15	C13	0.6°	0.5°
C3	C2	C1	H1	90.0°	90.0°
C3	C2	C1	H2	150.0°	150.1°
C3	C2	C1	H3	30.0°	30.0°
C2	C3	C4	H5	179.6°	180.0°
C3	C2	C15	H17	179.4°	179.7°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	N1	179.6°	180.0°
C3	C4	C5	C13	0.0°	0.0°
C4	C3	C2	C15	0.1°	0.3°
C4	C5	N1	C13	179.5°	180.0°
C4	C5	N1	C6	83.5°	47.5°
C4	C5	C13	C14	178.9°	180.0°
C4	C5	C13	C15	0.6°	0.2°
C5	C4	C3	H4	179.6°	180.0°
C4	C5	N1	H6	96.5°	132.6°
C5	N1	C6	H6	180.0°	179.9°
C5	N1	C6	S1	0.1°	4.4°
C5	N1	C6	N2	178.6°	175.7°
N1	C5	C13	C14	0.6°	0.0°
N1	C5	C13	C15	178.9°	179.8°
N1	C5	C4	H5	0.4°	0.0°
N1	C6	S1	N2	178.4°	179.9°
N1	C6	N2	C7	179.7°	180.0°
C6	N1	C5	C13	96.0°	132.6°
N1	C6	N2	H7	0.3°	0.0°
S1	C6	N2	C7	1.7°	0.1°
S1	C6	N1	H6	179.9°	175.7°
S1	C6	N2	H7	178.2°	179.9°
C6	N2	C7	H7	180.0°	180.0°
C6	N2	C7	C8	110.3°	180.0°
C6	N2	C7	H8	10.4°	60.0°
C6	N2	C7	H9	129.1°	60.0°
N2	C6	N1	H6	1.3°	4.2°
N2	C7	C8	H8	120.6°	120.0°
N2	C7	C8	H9	120.6°	120.0°
N2	C7	C8	C9	90.7°	90.0°
N2	C7	C8	C12	89.8°	90.3°
N2	C7	H8	H9	118.1°	120.1°
C7	C8	C9	C12	179.5°	179.8°
C7	C8	C9	C10	179.8°	180.0°
C7	C8	C12	C11	179.8°	180.0°
C8	C7	H8	H9	118.1°	119.9°
C7	C8	C9	H10	0.2°	0.1°
C7	C8	C12	H13	0.2°	0.1°
C8	C7	N2	H7	69.7°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C8	C9	C10	N3	0.1°	0.0°
C9	C8	C12	C11	0.3°	0.2°
C9	C8	C7	H8	29.9°	150.0°
C9	C8	C7	H9	148.7°	30.0°
C8	C9	C10	H11	179.9°	180.0°
C9	C8	C12	H13	179.7°	179.7°
C9	C10	N3	H11	180.0°	180.0°
C9	C10	N3	C11	0.1°	0.2°
C10	C9	C8	C12	0.3°	0.2°
C10	N3	C11	C12	0.0°	0.3°
N3	C10	C9	H10	179.9°	180.0°
C10	N3	C11	H12	180.0°	179.7°
N3	C11	C12	H12	180.0°	180.0°
N3	C11	C12	C8	0.1°	0.0°
C11	N3	C10	H11	180.0°	179.8°
N3	C11	C12	H13	179.9°	179.9°
C11	C12	C8	H13	180.0°	179.9°
C12	C8	C7	H8	149.6°	29.8°
C12	C8	C7	H9	30.8°	149.7°
C12	C8	C9	H10	179.7°	179.8°
C8	C12	C11	H12	179.9°	180.0°
C5	C13	C14	C15	178.3°	179.8°
C5	C13	C15	C2	0.9°	0.5°
C13	C5	C4	H5	179.9°	180.0°
C5	C13	C14	H14	89.1°	90.1°
C5	C13	C14	H15	150.9°	150.0°
C5	C13	C14	H16	30.9°	30.0°
C5	C13	C15	H17	179.1°	179.7°
C13	C5	N1	H6	84.0°	47.3°
C14	C13	C15	C2	179.3°	179.8°
C13	C14	H14	H15	120.0°	120.0°
C13	C14	H14	H16	120.0°	120.0°
C13	C14	H15	H16	120.0°	120.0°
C14	C13	C15	H17	0.7°	0.1°
C13	C15	C2	H17	180.0°	179.8°
C15	C13	C14	H14	89.2°	89.7°
C15	C13	C14	H15	30.8°	30.2°
C15	C13	C14	H16	150.8°	150.2°
C15	C2	C1	H1	90.0°	90.2°
C15	C2	C1	H2	30.0°	29.7°
C15	C2	C1	H3	150.0°	149.7°
C15	C2	C3	H4	179.9°	179.8°
H1	C1	H2	H3	120.0°	120.0°
H4	C3	C4	H5	0.4°	0.0°
H8	C7	N2	H7	169.7°	119.9°
H9	C7	N2	H7	50.9°	120.0°
H10	C9	C10	H11	0.1°	0.0°
H12	C11	C12	H13	0.1°	0.1°
H14	C14	H15	H16	120.0°	120.0°

Release date:	2026-02-18
Definition date:	2025-09-19
Last modified:	2026-02-13
Release status:	REL
Processing site:	RCSB
Derived from:	13MZ