A1DTC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C3	C2	sing	1.53Å	1.55Å
C2	C4	sing	1.53Å	1.56Å
C5	C4	sing	1.53Å	1.55Å
C5	O1	sing	1.43Å	1.41Å
C4	N1	sing	1.47Å	1.46Å
N1	C6	sing	1.38Å	1.40Å
C6	C12	doub	1.41Å	1.42Å	Aromatic
C6	N2	sing	1.33Å	1.36Å	Aromatic
C11	C12	sing	1.41Å	1.44Å	Aromatic
C11	C9	doub	1.36Å	1.37Å	Aromatic
O2	C10	doub	1.22Å	1.25Å
C12	C8	sing	1.41Å	1.42Å	Aromatic
N2	C7	doub	1.32Å	1.34Å	Aromatic
C9	C10	sing	1.47Å	1.48Å
C9	N4	sing	1.38Å	1.39Å	Aromatic
C10	O3	sing	1.35Å	1.25Å
C8	N4	sing	1.37Å	1.38Å	Aromatic
C8	N3	doub	1.33Å	1.36Å	Aromatic
C7	N3	sing	1.32Å	1.34Å	Aromatic
C11	H15	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H13	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
N4	H14	sing	0.97Å	1.00Å
O1	H11	sing	0.97Å	0.95Å
O3	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	108.8°	109.5°
C1	C2	C4	112.9°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.5°
C1	C2	H4	107.4°	109.5°
C3	C2	C4	112.7°	109.5°
C3	C2	H4	107.4°	109.5°
C2	C3	H7	109.5°	109.5°
C2	C3	H6	109.4°	109.5°
C2	C3	H5	109.5°	109.5°
C2	C4	C5	113.5°	109.5°
C2	C4	N1	110.7°	109.5°
C4	C2	H4	107.3°	109.5°
C2	C4	H8	107.8°	109.5°
C4	C5	O1	110.5°	109.4°
C5	C4	N1	107.9°	109.4°
C5	C4	H8	107.9°	109.4°
C4	C5	H10	109.2°	109.5°
C4	C5	H9	109.2°	109.4°
O1	C5	H10	109.2°	109.5°
O1	C5	H9	109.2°	109.5°
C5	O1	H11	109.5°	114.0°
C4	N1	C6	121.5°	120.0°
N1	C4	H8	109.0°	109.5°
C4	N1	H12	106.4°	120.0°
N1	C6	C12	120.2°	120.8°
N1	C6	N2	120.3°	120.8°
C6	N1	H12	106.4°	120.0°
C12	C6	N2	119.4°	118.3°
C6	C12	C11	136.6°	134.4°
C6	C12	C8	115.2°	118.4°
C6	N2	C7	118.9°	121.1°
C12	C11	C9	107.0°	107.5°
C11	C12	C8	108.2°	107.2°
C12	C11	H15	126.5°	126.3°
C11	C9	C10	131.2°	125.5°
C11	C9	N4	108.6°	109.0°
C9	C11	H15	126.5°	126.2°
O2	C10	C9	118.2°	120.0°
O2	C10	O3	122.8°	120.0°
C12	C8	N4	105.7°	107.4°
C12	C8	N3	125.9°	118.6°
N2	C7	N3	128.4°	122.7°
N2	C7	H13	115.8°	118.6°
C10	C9	N4	120.2°	125.5°
C9	C10	O3	118.9°	120.0°
C9	N4	C8	110.6°	108.9°
C9	N4	H14	124.7°	125.6°
C10	O3	H16	109.5°	117.0°
N4	C8	N3	128.4°	134.0°
C8	N4	H14	124.7°	125.5°
C8	N3	C7	112.1°	120.8°
N3	C7	H13	115.8°	118.7°
H3	C1	H1	109.4°	109.4°
H3	C1	H2	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H7	C3	H6	109.5°	109.4°
H7	C3	H5	109.4°	109.5°
H6	C3	H5	109.5°	109.5°
H10	C5	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	126.1°	120.0°
C1	C2	C3	H4	116.0°	120.0°
C1	C2	C4	H4	118.2°	120.0°
C1	C2	C4	C5	60.9°	180.0°
C1	C2	C4	N1	177.6°	60.0°
C2	C1	H3	H1	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C1	C2	C3	H7	180.0°	60.0°
C1	C2	C3	H6	60.0°	180.0°
C1	C2	C3	H5	60.0°	60.0°
C1	C2	C4	H8	58.5°	60.0°
C3	C2	C4	H4	118.0°	120.0°
C3	C2	C4	C5	175.3°	60.0°
C3	C2	C4	N1	53.8°	180.0°
C3	C2	C1	H3	180.0°	60.0°
C3	C2	C1	H1	60.0°	60.0°
C3	C2	C1	H2	60.0°	180.0°
C2	C3	H7	H6	120.0°	120.0°
C2	C3	H7	H5	120.0°	120.0°
C2	C3	H6	H5	120.0°	120.0°
C3	C2	C4	H8	65.4°	60.0°
C2	C4	C5	N1	123.1°	120.0°
C2	C4	C5	H8	119.4°	120.0°
C2	C4	C5	O1	176.3°	55.0°
C2	C4	N1	H8	118.4°	120.1°
C2	C4	N1	C6	145.6°	85.0°
C4	C2	C1	H3	54.1°	60.0°
C4	C2	C1	H1	174.0°	180.0°
C4	C2	C1	H2	66.0°	60.0°
C4	C2	C3	H7	54.0°	60.0°
C4	C2	C3	H6	66.0°	60.0°
C4	C2	C3	H5	173.9°	180.0°
C2	C4	C5	H10	63.5°	65.0°
C2	C4	C5	H9	56.1°	175.0°
C2	C4	N1	H12	24.0°	95.0°
C4	C5	O1	H10	120.1°	120.0°
C4	C5	O1	H9	120.2°	120.0°
C5	C4	N1	H8	116.9°	119.9°
C5	C4	N1	C6	89.6°	155.0°
C5	C4	C2	H4	57.2°	60.0°
C4	C5	H10	H9	119.5°	120.0°
C5	C4	N1	H12	148.7°	25.0°
C4	C5	O1	H11	180.0°	180.0°
O1	C5	C4	N1	60.6°	65.0°
O1	C5	C4	H8	56.9°	175.0°
O1	C5	H10	H9	119.5°	120.1°
C4	N1	C6	H12	121.6°	180.0°
C4	N1	C6	C12	155.9°	179.9°
C4	N1	C6	N2	23.8°	0.1°
N1	C4	C2	H4	64.3°	60.0°
N1	C4	C5	H10	59.5°	175.0°
N1	C4	C5	H9	179.2°	55.0°
N1	C6	C12	N2	179.7°	179.9°
N1	C6	C12	C11	0.1°	0.2°
N1	C6	C12	C8	179.8°	180.0°
N1	C6	N2	C7	179.7°	179.9°
C6	N1	C4	H8	27.2°	35.0°
C6	C12	C11	C8	179.9°	179.9°
C6	C12	C11	C9	180.0°	179.9°
C12	C6	N2	C7	0.1°	0.1°
C6	C12	C8	N4	180.0°	180.0°
C6	C12	C8	N3	0.0°	0.1°
C6	C12	C11	H15	0.0°	0.4°
C12	C6	N1	H12	82.5°	0.1°
N2	C6	C12	C11	179.8°	180.0°
N2	C6	C12	C8	0.1°	0.1°
C6	N2	C7	N3	0.1°	0.0°
C6	N2	C7	H13	179.9°	179.9°
N2	C6	N1	H12	97.9°	179.9°
C12	C11	C9	H15	180.0°	179.7°
C12	C11	C9	C10	180.0°	180.0°
C12	C11	C9	N4	0.0°	0.1°
C11	C12	C8	N4	0.0°	0.1°
C11	C12	C8	N3	179.9°	180.0°
C11	C9	C10	O2	7.8°	0.1°
C9	C11	C12	C8	0.0°	0.1°
C11	C9	C10	N4	180.0°	179.9°
C11	C9	C10	O3	171.8°	180.0°
C11	C9	N4	C8	0.0°	0.0°
C11	C9	N4	H14	180.0°	180.0°
O2	C10	C9	O3	179.6°	179.9°
O2	C10	C9	N4	172.2°	180.0°
O2	C10	O3	H16	0.0°	0.0°
C12	C8	N4	C9	0.0°	0.0°
C12	C8	N4	N3	180.0°	179.9°
C12	C8	N3	C7	0.1°	0.1°
C8	C12	C11	H15	180.0°	179.8°
C12	C8	N4	H14	180.0°	180.0°
N2	C7	N3	C8	0.2°	0.0°
N2	C7	N3	H13	180.0°	179.9°
C10	C9	N4	C8	180.0°	179.9°
C10	C9	C11	H15	0.0°	0.3°
C10	C9	N4	H14	0.0°	0.1°
C9	C10	O3	H16	179.6°	180.0°
N4	C9	C10	O3	8.2°	0.1°
C9	N4	C8	H14	180.0°	180.0°
C9	N4	C8	N3	179.9°	180.0°
N4	C9	C11	H15	180.0°	179.7°
N4	C8	N3	C7	179.8°	180.0°
C8	N3	C7	H13	179.8°	179.9°
N3	C8	N4	H14	0.0°	0.1°
H3	C1	H1	H2	120.0°	120.0°
H3	C1	C2	H4	64.0°	NaN°
H1	C1	C2	H4	55.9°	60.0°
H2	C1	C2	H4	175.9°	60.0°
H4	C2	C3	H7	64.0°	180.0°
H4	C2	C3	H6	176.0°	60.0°
H4	C2	C3	H5	56.0°	60.0°
H4	C2	C4	H8	176.6°	180.0°
H7	C3	H6	H5	120.0°	120.0°
H8	C4	C5	H10	177.1°	55.0°
H8	C4	C5	H9	63.2°	65.0°
H8	C4	N1	H12	94.4°	144.9°
H10	C5	O1	H11	59.9°	60.0°
H9	C5	O1	H11	59.8°	60.1°

Release date:	2026-11-04
Definition date:	2026-08-20
Last modified:	2026-10-30
Release status:	REL
Processing site:	RCSB
Derived from:	15ON