A1DN3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.23Å
C1	C2	sing	1.48Å	1.50Å
C2	C3	doub	1.41Å	1.45Å	Aromatic
C3	N1	sing	1.31Å	1.30Å	Aromatic
N1	C4	doub	1.34Å	1.37Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C5	C6	doub	1.36Å	1.36Å	Aromatic
C6	C7	sing	1.40Å	1.41Å	Aromatic
C7	C8	doub	1.36Å	1.36Å	Aromatic
C8	C9	sing	1.41Å	1.42Å	Aromatic
C9	N2	doub	1.33Å	1.37Å	Aromatic
C1	N3	sing	1.35Å	1.35Å
N3	C10	sing	1.46Å	1.46Å
C10	C11	sing	1.53Å	1.51Å
C11	S1	sing	1.82Å	1.80Å
S1	C12	sing	1.82Å	1.79Å
C12	C13	sing	1.53Å	1.51Å
C2	N2	sing	1.32Å	1.32Å	Aromatic
N3	C13	sing	1.46Å	1.46Å
C4	C9	sing	1.42Å	1.42Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	117.0°	120.0°
O1	C1	N3	121.6°	120.0°
C1	C2	C3	117.0°	119.7°
C2	C1	N3	121.2°	120.0°
C1	C2	N2	122.0°	119.7°
C2	C3	N1	122.6°	120.5°
C3	C2	N2	120.9°	120.5°
C2	C3	H1	118.7°	119.7°
C3	N1	C4	117.0°	119.8°
N1	C3	H1	118.7°	119.7°
N1	C4	C5	119.2°	121.0°
N1	C4	C9	121.4°	119.7°
C4	C5	C6	120.3°	119.7°
C5	C4	C9	119.5°	119.3°
C4	C5	H2	119.8°	120.1°
C5	C6	C7	120.5°	121.0°
C6	C5	H2	119.9°	120.1°
C5	C6	H3	119.8°	119.5°
C6	C7	C8	120.7°	121.0°
C7	C6	H3	119.8°	119.6°
C6	C7	H4	119.6°	119.4°
C7	C8	C9	120.0°	119.7°
C8	C7	H4	119.7°	119.5°
C7	C8	H5	119.9°	120.2°
C8	C9	N2	120.3°	121.0°
C8	C9	C4	119.0°	119.3°
C9	C8	H5	120.0°	120.1°
C9	N2	C2	117.4°	119.6°
N2	C9	C4	120.7°	119.8°
C1	N3	C10	130.5°	119.7°
C1	N3	C13	120.7°	119.6°
N3	C10	C11	109.2°	109.5°
C10	N3	C13	108.7°	120.7°
N3	C10	H6	109.5°	109.5°
N3	C10	H7	109.5°	109.5°
C10	C11	S1	112.2°	108.8°
C11	C10	H6	109.5°	109.5°
C11	C10	H7	109.5°	109.4°
C10	C11	H8	108.8°	109.5°
C10	C11	H9	108.8°	109.6°
C11	S1	C12	95.9°	102.3°
S1	C11	H8	108.8°	109.6°
S1	C11	H9	108.8°	109.6°
S1	C12	C13	110.3°	108.9°
S1	C12	H10	109.3°	109.6°
S1	C12	H11	109.2°	109.6°
C12	C13	N3	108.6°	109.7°
C13	C12	H10	109.2°	109.6°
C13	C12	H11	109.3°	109.5°
C12	C13	H12	109.7°	109.4°
C12	C13	H13	109.7°	109.3°
N3	C13	H12	109.7°	109.5°
N3	C13	H13	109.7°	109.5°
H6	C10	H7	109.5°	109.5°
H8	C11	H9	109.5°	109.7°
H10	C12	H11	109.5°	109.7°
H12	C13	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N3	175.6°	179.7°
O1	C1	C2	C3	13.6°	19.9°
O1	C1	N3	C10	162.6°	7.2°
O1	C1	C2	N2	164.8°	160.4°
O1	C1	N3	C13	12.9°	173.1°
C1	C2	C3	N2	178.4°	179.8°
C1	C2	C3	N1	179.8°	180.0°
C1	C2	N2	C9	178.8°	179.8°
C2	C1	N3	C10	12.9°	173.1°
C2	C1	N3	C13	171.7°	6.6°
C1	C2	C3	H1	0.2°	0.0°
C2	C3	N1	H1	180.0°	180.0°
C2	C3	N1	C4	0.8°	0.0°
C3	C2	N2	C9	2.9°	0.5°
C3	C2	C1	N3	162.0°	159.8°
C3	N1	C4	C5	178.6°	180.0°
N1	C3	C2	N2	1.4°	0.2°
C3	N1	C4	C9	1.4°	0.0°
N1	C4	C5	C9	180.0°	180.0°
N1	C4	C5	C6	178.9°	180.0°
N1	C4	C9	C8	179.7°	180.0°
N1	C4	C9	N2	0.2°	0.2°
C4	N1	C3	H1	179.2°	180.0°
N1	C4	C5	H2	1.1°	0.0°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	1.9°	0.0°
C5	C4	C9	C8	0.3°	0.0°
C5	C4	C9	N2	179.9°	179.8°
C4	C5	C6	H3	178.1°	180.0°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	C8	1.4°	0.0°
C6	C5	C4	C9	1.1°	0.0°
C5	C6	C7	H4	178.7°	180.0°
C6	C7	C8	H4	180.0°	180.0°
C6	C7	C8	C9	0.0°	0.0°
C7	C6	C5	H2	178.1°	180.0°
C6	C7	C8	H5	180.0°	180.0°
C7	C8	C9	H5	180.0°	179.9°
C7	C8	C9	N2	179.6°	179.8°
C7	C8	C9	C4	0.8°	0.0°
C8	C7	C6	H3	178.6°	180.0°
C8	C9	N2	C4	179.6°	179.8°
C8	C9	N2	C2	178.1°	179.8°
C9	C8	C7	H4	179.9°	180.0°
N2	C9	C8	H5	0.4°	0.2°
C1	N3	C10	C13	175.9°	179.7°
C1	N3	C10	C11	105.0°	114.9°
C1	N3	C13	C12	102.5°	114.9°
N3	C1	C2	N2	19.6°	19.9°
C1	N3	C10	H6	135.0°	125.1°
C1	N3	C10	H7	14.9°	5.1°
C1	N3	C13	H12	137.7°	5.1°
C1	N3	C13	H13	17.4°	125.1°
N3	C10	C11	H6	119.9°	120.0°
N3	C10	C11	H7	120.0°	120.0°
N3	C10	C11	S1	64.5°	57.7°
C10	N3	C13	C12	73.9°	64.8°
N3	C10	H6	H7	120.1°	120.0°
N3	C10	C11	H8	175.1°	177.5°
N3	C10	C11	H9	55.9°	62.2°
C10	N3	C13	H12	46.0°	175.2°
C10	N3	C13	H13	166.3°	55.2°
C10	C11	S1	H8	120.4°	119.7°
C10	C11	S1	H9	120.4°	119.8°
C10	C11	S1	C12	53.1°	54.6°
C11	C10	N3	C13	70.9°	64.8°
C11	C10	H6	H7	120.1°	120.0°
C10	C11	H8	H9	118.7°	120.3°
C11	S1	C12	C13	54.8°	54.4°
S1	C11	C10	H6	55.5°	62.3°
S1	C11	C10	H7	175.6°	177.7°
S1	C11	H8	H9	118.7°	120.4°
C11	S1	C12	H10	174.9°	174.3°
C11	S1	C12	H11	65.3°	65.3°
S1	C12	C13	H10	120.1°	119.9°
S1	C12	C13	H11	120.1°	119.8°
S1	C12	C13	N3	69.2°	57.5°
C12	S1	C11	H8	173.5°	174.3°
C12	S1	C11	H9	67.4°	65.3°
S1	C12	H10	H11	119.6°	120.4°
S1	C12	C13	H12	50.6°	177.6°
S1	C12	C13	H13	170.9°	62.6°
C12	C13	N3	H12	119.9°	120.0°
C12	C13	N3	H13	119.9°	120.0°
C13	C12	H10	H11	119.6°	120.2°
C12	C13	H12	H13	120.4°	119.8°
C2	N2	C9	C4	2.3°	0.4°
N2	C2	C3	H1	178.6°	179.7°
C13	N3	C10	H6	49.1°	55.2°
C13	N3	C10	H7	169.2°	175.2°
N3	C13	C12	H10	170.6°	177.4°
N3	C13	C12	H11	50.9°	62.3°
N3	C13	H12	H13	120.4°	120.0°
C9	C4	C5	H2	178.9°	180.0°
C4	C9	C8	H5	179.2°	180.0°
H2	C5	C6	H3	1.9°	0.0°
H3	C6	C7	H4	1.3°	0.1°
H4	C7	C8	H5	0.0°	0.1°
H6	C10	C11	H8	65.0°	57.4°
H6	C10	C11	H9	175.9°	177.8°
H7	C10	C11	H8	55.1°	62.5°
H7	C10	C11	H9	64.0°	57.8°
H10	C12	C13	H12	69.5°	62.5°
H10	C12	C13	H13	50.8°	57.3°
H11	C12	C13	H12	170.7°	57.8°
H11	C12	C13	H13	69.0°	177.6°

Release date:	2026-08-05
Definition date:	2026-07-23
Last modified:	2026-07-31
Release status:	REL
Processing site:	RCSB
Derived from:	14UP