A1DOT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.48Å
C2	C3	doub	1.35Å	1.37Å	Aromatic
C3	C4	sing	1.51Å	1.50Å
C4	O1	sing	1.43Å	1.42Å
C3	N1	sing	1.34Å	1.36Å	Aromatic
N1	N2	doub	1.29Å	1.31Å	Aromatic
N2	N3	sing	1.29Å	1.37Å	Aromatic
N3	C5	sing	1.40Å	1.43Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C9	C11	sing	1.51Å	1.51Å
C11	C12	sing	1.54Å	1.52Å
C12	C13	sing	1.54Å	1.52Å
C2	N3	sing	1.36Å	1.38Å	Aromatic
C5	C10	sing	1.39Å	1.39Å	Aromatic
C8	C13	sing	1.51Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
O1	H6	sing	0.97Å	0.95Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	130.2°	126.9°
C1	C2	N3	124.3°	127.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	133.2°	126.8°
C2	C3	N1	108.2°	106.5°
C3	C2	N3	105.4°	106.1°
C3	C4	O1	113.3°	109.4°
C4	C3	N1	118.6°	126.8°
C3	C4	H4	108.5°	109.5°
C3	C4	H5	108.5°	109.5°
O1	C4	H4	108.5°	109.5°
O1	C4	H5	108.5°	109.5°
C4	O1	H6	109.5°	114.0°
C3	N1	N2	110.0°	109.1°
N1	N2	N3	107.2°	110.2°
N2	N3	C5	117.5°	126.0°
N2	N3	C2	109.1°	108.1°
N3	C5	C6	119.9°	120.1°
C5	N3	C2	133.3°	125.9°
N3	C5	C10	120.4°	120.1°
C5	C6	C7	121.0°	119.9°
C6	C5	C10	119.5°	119.8°
C5	C6	H7	119.5°	120.1°
C6	C7	C8	119.1°	120.3°
C7	C6	H7	119.5°	120.0°
C6	C7	H8	120.4°	119.8°
C7	C8	C9	120.2°	119.9°
C7	C8	C13	129.5°	130.3°
C8	C7	H8	120.4°	119.9°
C8	C9	C10	120.1°	120.0°
C8	C9	C11	109.5°	109.7°
C9	C8	C13	110.3°	109.7°
C10	C9	C11	130.4°	130.3°
C9	C10	C5	119.9°	120.1°
C9	C10	H9	120.0°	119.9°
C9	C11	C12	102.2°	105.2°
C9	C11	H10	111.3°	110.3°
C9	C11	H11	111.2°	110.3°
C11	C12	C13	105.2°	102.4°
C12	C11	H10	111.3°	110.3°
C12	C11	H11	111.3°	110.3°
C11	C12	H12	110.5°	110.8°
C11	C12	H13	110.5°	110.8°
C12	C13	C8	102.2°	105.2°
C13	C12	H12	110.5°	110.8°
C13	C12	H13	110.5°	110.8°
C12	C13	H14	111.3°	110.3°
C12	C13	H15	111.2°	110.3°
C5	C10	H9	120.0°	120.0°
C8	C13	H14	111.3°	110.3°
C8	C13	H15	111.2°	110.3°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C4	H5	109.5°	109.5°
H10	C11	H11	109.5°	110.4°
H12	C12	H13	109.5°	110.9°
H14	C13	H15	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N3	177.1°	179.8°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	N1	178.2°	180.0°
C1	C2	N3	N2	177.1°	179.8°
C1	C2	N3	C5	5.8°	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°
C2	C3	C4	N1	177.7°	180.0°
C2	C3	C4	O1	20.5°	90.0°
C2	C3	N1	N2	2.1°	0.1°
C3	C2	N3	N2	0.2°	0.4°
C3	C2	N3	C5	176.9°	179.7°
C3	C2	C1	H1	88.1°	95.1°
C3	C2	C1	H2	151.9°	145.0°
C3	C2	C1	H3	31.9°	24.9°
C2	C3	C4	H4	141.0°	150.0°
C2	C3	C4	H5	100.0°	30.0°
C3	C4	O1	H4	120.5°	119.9°
C3	C4	O1	H5	120.6°	120.0°
C4	C3	N1	N2	176.2°	180.0°
C4	C3	C2	N3	176.8°	179.8°
C3	C4	H4	H5	118.3°	120.0°
C3	C4	O1	H6	180.0°	180.0°
O1	C4	C3	N1	161.7°	90.0°
O1	C4	H4	H5	118.3°	120.1°
C3	N1	N2	N3	2.2°	0.3°
N1	C3	C2	N3	1.1°	0.2°
N1	C3	C4	H4	41.2°	30.0°
N1	C3	C4	H5	77.7°	150.0°
N1	N2	N3	C5	176.1°	179.6°
N1	N2	N3	C2	1.5°	0.5°
N2	N3	C5	C2	176.9°	179.9°
N2	N3	C5	C6	120.7°	42.2°
N2	N3	C5	C10	54.0°	138.1°
N3	C5	C6	C10	174.8°	179.7°
N3	C5	C6	C7	177.3°	180.0°
N3	C5	C10	C9	179.0°	179.7°
N3	C5	C6	H7	2.7°	0.0°
N3	C5	C10	H9	1.0°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	0.0°	0.1°
C6	C5	C10	C9	4.2°	0.6°
C6	C5	N3	C2	56.2°	138.0°
C5	C6	C7	H8	180.0°	179.9°
C6	C5	C10	H9	175.7°	179.7°
C6	C7	C8	H8	180.0°	179.9°
C6	C7	C8	C9	0.8°	0.0°
C7	C6	C5	C10	2.5°	0.3°
C6	C7	C8	C13	179.2°	180.0°
C7	C8	C9	C13	180.0°	180.0°
C7	C8	C9	C10	0.9°	0.3°
C7	C8	C9	C11	178.8°	180.0°
C7	C8	C13	C12	161.5°	162.8°
C8	C7	C6	H7	180.0°	179.9°
C7	C8	C13	H14	79.6°	78.3°
C7	C8	C13	H15	42.7°	43.8°
C8	C9	C10	C11	179.7°	179.6°
C8	C9	C11	C12	20.3°	17.2°
C9	C8	C13	C12	18.5°	17.2°
C8	C9	C10	C5	3.5°	0.6°
C9	C8	C7	H8	179.2°	179.9°
C8	C9	C10	H9	176.5°	179.7°
C8	C9	C11	H10	98.5°	136.1°
C8	C9	C11	H11	139.2°	101.7°
C9	C8	C13	H14	100.4°	101.7°
C9	C8	C13	H15	137.3°	136.1°
C10	C9	C11	C12	160.0°	162.4°
C9	C10	C5	H9	180.0°	179.7°
C10	C9	C8	C13	179.0°	179.7°
C10	C9	C11	H10	81.2°	43.5°
C10	C9	C11	H11	41.1°	78.6°
C9	C11	C12	H10	118.9°	118.9°
C9	C11	C12	H11	118.8°	118.9°
C9	C11	C12	C13	31.3°	26.4°
C11	C9	C10	C5	176.2°	179.8°
C11	C9	C8	C13	1.2°	0.0°
C11	C9	C10	H9	3.8°	0.1°
C9	C11	H10	H11	123.4°	122.1°
C9	C11	C12	H12	150.7°	91.8°
C9	C11	C12	H13	88.0°	144.6°
C11	C12	C13	H12	119.3°	118.2°
C11	C12	C13	H13	119.3°	118.2°
C11	C12	C13	C8	30.6°	26.4°
C12	C11	H10	H11	123.4°	122.1°
C11	C12	H12	H13	122.0°	123.5°
C11	C12	C13	H14	88.2°	92.6°
C11	C12	C13	H15	149.4°	145.3°
C12	C13	C8	H14	118.9°	118.9°
C12	C13	C8	H15	118.8°	119.0°
C13	C12	C11	H10	87.5°	145.3°
C13	C12	C11	H11	150.1°	92.6°
C13	C12	H12	H13	122.0°	123.5°
C12	C13	H14	H15	123.4°	122.1°
C2	N3	C5	C10	129.1°	41.8°
N3	C2	C1	H1	88.5°	85.2°
N3	C2	C1	H2	31.5°	34.8°
N3	C2	C1	H3	151.5°	154.8°
C10	C5	C6	H7	177.5°	179.8°
C13	C8	C7	H8	0.8°	0.1°
C8	C13	C12	H12	149.9°	91.9°
C8	C13	C12	H13	88.7°	144.6°
C8	C13	H14	H15	123.3°	122.1°
H1	C1	H2	H3	120.0°	120.0°
H4	C4	O1	H6	59.4°	60.1°
H5	C4	O1	H6	59.5°	60.0°
H7	C6	C7	H8	0.0°	0.0°
H10	C11	C12	H12	31.8°	27.1°
H10	C11	C12	H13	153.1°	96.5°
H11	C11	C12	H12	90.5°	149.2°
H11	C11	C12	H13	30.8°	25.7°
H12	C12	C13	H14	31.1°	149.2°
H12	C12	C13	H15	91.2°	27.1°
H13	C12	C13	H14	152.4°	25.7°
H13	C12	C13	H15	30.1°	96.4°

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