A1CWD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.37Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.39Å	Aromatic
C7	N1	sing	1.40Å	1.44Å
N1	C8	sing	1.35Å	1.34Å
C8	S1	doub	1.71Å	1.68Å
C8	N2	sing	1.35Å	1.33Å
N2	C9	sing	1.46Å	1.46Å
C9	C10	sing	1.53Å	1.52Å
C10	C11	sing	1.51Å	1.51Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.39Å	1.38Å	Aromatic
C13	C14	doub	1.39Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.37Å	Aromatic
C15	N3	doub	1.32Å	1.34Å	Aromatic
C11	N3	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
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.7°	120.0°
C1	C2	C7	121.5°	120.1°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	121.5°	120.1°
C3	C2	C7	117.8°	119.9°
C2	C3	H4	119.3°	119.9°
C3	C4	C5	119.9°	120.1°
C4	C3	H4	119.3°	120.0°
C3	C4	H5	120.0°	119.9°
C4	C5	C6	120.0°	120.1°
C5	C4	H5	120.0°	120.0°
C4	C5	H6	120.0°	120.0°
C5	C6	C7	120.1°	119.9°
C6	C5	H6	120.0°	120.0°
C5	C6	H7	120.0°	120.0°
C6	C7	C2	120.8°	119.9°
C6	C7	N1	120.4°	120.0°
C7	C6	H7	120.0°	120.1°
C2	C7	N1	118.8°	120.1°
C7	N1	C8	126.7°	120.1°
C7	N1	H8	116.6°	119.9°
N1	C8	S1	125.4°	120.0°
N1	C8	N2	112.8°	120.0°
C8	N1	H8	116.7°	120.0°
S1	C8	N2	121.7°	120.0°
C8	N2	C9	124.0°	120.0°
C8	N2	H9	118.0°	120.0°
N2	C9	C10	111.0°	109.5°
N2	C9	H10	109.1°	109.5°
N2	C9	H11	109.1°	109.5°
C9	N2	H9	118.0°	120.0°
C9	C10	C11	113.0°	109.5°
C9	C10	H12	108.6°	109.5°
C9	C10	H13	108.6°	109.5°
C10	C9	H10	109.1°	109.4°
C10	C9	H11	109.1°	109.5°
C10	C11	C12	121.7°	119.6°
C10	C11	N3	116.8°	119.6°
C11	C10	H12	108.6°	109.4°
C11	C10	H13	108.6°	109.5°
C11	C12	C13	119.3°	119.2°
C12	C11	N3	121.5°	120.7°
C11	C12	H14	120.3°	120.4°
C12	C13	C14	119.1°	118.4°
C13	C12	H14	120.3°	120.5°
C12	C13	H15	120.5°	120.8°
C13	C14	C15	118.6°	119.2°
C14	C13	H15	120.5°	120.8°
C13	C14	H16	120.7°	120.4°
C14	C15	N3	123.6°	120.7°
C15	C14	H16	120.7°	120.4°
C14	C15	H17	118.2°	119.7°
C15	N3	C11	117.8°	121.8°
N3	C15	H17	118.2°	119.6°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.4°	109.5°
H12	C10	H13	109.5°	109.4°
H10	C9	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C7	179.9°	179.8°
C1	C2	C3	C4	179.9°	180.0°
C1	C2	C7	C6	179.9°	179.8°
C1	C2	C7	N1	0.2°	0.1°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	0.1°	0.1°
C2	C3	C4	H4	180.0°	179.9°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C7	C6	0.0°	0.4°
C3	C2	C7	N1	179.8°	179.7°
C3	C2	C1	H1	90.0°	90.0°
C3	C2	C1	H2	150.0°	150.0°
C3	C2	C1	H3	30.1°	30.1°
C2	C3	C4	H5	180.0°	180.0°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	C7	0.0°	0.2°
C3	C4	C5	H6	180.0°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	C7	0.0°	0.2°
C5	C4	C3	H4	180.0°	180.0°
C4	C5	C6	H7	180.0°	180.0°
C5	C6	C7	H7	180.0°	179.9°
C5	C6	C7	C2	0.1°	0.4°
C5	C6	C7	N1	179.8°	179.7°
C6	C5	C4	H5	180.0°	180.0°
C6	C7	C2	N1	179.7°	179.9°
C6	C7	N1	C8	64.0°	44.3°
C7	C6	C5	H6	180.0°	179.8°
C6	C7	N1	H8	116.0°	135.7°
C2	C7	N1	C8	116.2°	135.8°
C7	C2	C1	H1	90.0°	90.2°
C7	C2	C1	H2	30.0°	29.8°
C7	C2	C1	H3	150.0°	149.7°
C7	C2	C3	H4	180.0°	179.7°
C2	C7	C6	H7	180.0°	179.7°
C2	C7	N1	H8	63.8°	44.2°
C7	N1	C8	H8	180.0°	180.0°
C7	N1	C8	S1	3.2°	5.5°
C7	N1	C8	N2	175.6°	174.6°
N1	C7	C6	H7	0.2°	0.1°
N1	C8	S1	N2	178.7°	180.0°
N1	C8	N2	C9	176.2°	180.0°
N1	C8	N2	H9	3.8°	0.1°
S1	C8	N2	C9	2.6°	0.0°
S1	C8	N1	H8	176.8°	174.5°
S1	C8	N2	H9	177.3°	179.9°
C8	N2	C9	H9	180.0°	179.9°
C8	N2	C9	C10	107.1°	180.0°
C8	N2	C9	H10	13.1°	60.1°
C8	N2	C9	H11	132.6°	59.9°
N2	C8	N1	H8	4.4°	5.5°
N2	C9	C10	H10	120.2°	120.0°
N2	C9	C10	H11	120.2°	120.0°
N2	C9	C10	C11	61.5°	180.0°
N2	C9	C10	H12	177.9°	60.0°
N2	C9	C10	H13	59.0°	60.0°
N2	C9	H10	H11	119.3°	120.0°
C9	C10	C11	H12	120.5°	120.0°
C9	C10	C11	H13	120.5°	120.0°
C9	C10	C11	C12	81.2°	125.0°
C9	C10	C11	N3	99.3°	55.2°
C9	C10	H12	H13	118.4°	120.0°
C10	C9	H10	H11	119.3°	120.0°
C10	C9	N2	H9	72.9°	0.1°
C10	C11	C12	N3	179.4°	179.8°
C10	C11	C12	C13	180.0°	180.0°
C10	C11	N3	C15	179.8°	179.7°
C11	C10	H12	H13	118.4°	119.9°
C10	C11	C12	H14	0.0°	0.0°
C11	C10	C9	H10	58.7°	60.0°
C11	C10	C9	H11	178.2°	60.0°
C11	C12	C13	H14	180.0°	180.0°
C11	C12	C13	C14	0.7°	0.0°
C12	C11	N3	C15	0.4°	0.5°
C12	C11	C10	H12	158.2°	115.0°
C12	C11	C10	H13	39.3°	4.9°
C11	C12	C13	H15	179.3°	180.0°
C12	C13	C14	H15	180.0°	180.0°
C12	C13	C14	C15	0.5°	0.0°
C13	C12	C11	N3	0.6°	0.2°
C12	C13	C14	H16	179.5°	180.0°
C13	C14	C15	H16	180.0°	179.9°
C13	C14	C15	N3	0.3°	0.3°
C14	C13	C12	H14	179.3°	180.0°
C13	C14	C15	H17	179.7°	180.0°
C14	C15	N3	H17	180.0°	179.7°
C14	C15	N3	C11	0.2°	0.6°
C15	C14	C13	H15	179.5°	180.0°
N3	C15	C14	H16	179.7°	179.8°
N3	C11	C10	H12	21.2°	64.8°
N3	C11	C10	H13	140.2°	175.2°
N3	C11	C12	H14	179.4°	179.8°
C11	N3	C15	H17	179.8°	179.7°
H1	C1	H2	H3	120.0°	120.0°
H12	C10	C9	H10	61.9°	180.0°
H12	C10	C9	H11	57.7°	60.0°
H13	C10	C9	H10	179.2°	60.0°
H13	C10	C9	H11	61.2°	180.0°
H14	C12	C13	H15	0.7°	0.0°
H15	C13	C14	H16	0.5°	0.0°
H16	C14	C15	H17	0.3°	0.1°
H4	C3	C4	H5	0.0°	0.1°
H5	C4	C5	H6	0.0°	0.0°
H6	C5	C6	H7	0.0°	0.0°
H10	C9	N2	H9	166.9°	120.0°
H11	C9	N2	H9	47.4°	120.0°

Release date:	2026-02-18
Definition date:	2025-09-29
Last modified:	2026-02-13
Release status:	REL
Processing site:	RCSB
Derived from:	13PU