A1DTS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	sing	1.55Å	1.54Å
C8	C9	sing	1.55Å	1.54Å
C7	N2	sing	1.47Å	1.45Å
C9	C10	sing	1.51Å	1.52Å
N2	C10	sing	1.34Å	1.33Å
N2	N1	sing	1.40Å	1.39Å
C10	O3	doub	1.21Å	1.23Å
N1	C6	sing	1.38Å	1.39Å
C6	C5	doub	1.41Å	1.41Å	Aromatic
C6	N3	sing	1.33Å	1.36Å	Aromatic
C4	C5	sing	1.41Å	1.43Å	Aromatic
C4	C3	doub	1.36Å	1.36Å	Aromatic
O2	C2	doub	1.22Å	1.23Å
C5	C12	sing	1.41Å	1.41Å	Aromatic
N3	C11	doub	1.32Å	1.33Å	Aromatic
C3	C2	sing	1.47Å	1.45Å
C3	N5	sing	1.38Å	1.40Å	Aromatic
C2	O1	sing	1.35Å	1.34Å
C12	N5	sing	1.37Å	1.37Å	Aromatic
C12	N4	doub	1.33Å	1.36Å	Aromatic
C11	N4	sing	1.32Å	1.34Å	Aromatic
O1	C1	sing	1.45Å	1.42Å
C11	H12	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
N1	H5	sing	0.97Å	1.00Å
N5	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C9	106.8°	101.7°
C8	C7	N2	103.7°	105.5°
C8	C7	H6	110.9°	110.4°
C8	C7	H7	110.9°	110.2°
C7	C8	H8	110.1°	111.0°
C7	C8	H9	110.1°	110.9°
C8	C9	C10	103.7°	104.2°
C9	C8	H8	110.1°	111.0°
C9	C8	H9	110.2°	111.0°
C8	C9	H11	110.9°	110.5°
C8	C9	H10	110.9°	110.5°
C7	N2	C10	115.4°	111.3°
C7	N2	N1	119.6°	124.3°
N2	C7	H6	110.9°	110.3°
N2	C7	H7	110.9°	110.2°
C9	C10	N2	109.6°	110.1°
C9	C10	O3	123.7°	124.9°
C10	C9	H11	110.9°	110.5°
C10	C9	H10	110.9°	110.5°
C10	N2	N1	125.0°	124.4°
N2	C10	O3	126.7°	125.0°
N2	N1	C6	121.3°	120.0°
N2	N1	H5	106.5°	120.0°
N1	C6	C5	120.3°	120.8°
N1	C6	N3	120.1°	120.9°
C6	N1	H5	106.4°	120.0°
C5	C6	N3	119.6°	118.3°
C6	C5	C4	135.9°	134.4°
C6	C5	C12	115.4°	118.4°
C6	N3	C11	118.6°	121.2°
C5	C4	C3	106.1°	107.5°
C4	C5	C12	108.7°	107.2°
C5	C4	H4	127.0°	126.2°
C4	C3	C2	128.2°	125.5°
C4	C3	N5	109.4°	109.0°
C3	C4	H4	126.9°	126.3°
O2	C2	C3	122.9°	120.1°
O2	C2	O1	124.9°	120.0°
C5	C12	N5	106.0°	107.4°
C5	C12	N4	125.7°	118.6°
N3	C11	N4	128.6°	122.7°
N3	C11	H12	115.7°	118.6°
C2	C3	N5	122.2°	125.5°
C3	C2	O1	111.8°	120.0°
C3	N5	C12	109.8°	108.9°
C3	N5	H13	125.1°	125.6°
C2	O1	C1	117.7°	117.0°
N5	C12	N4	128.3°	134.0°
C12	N5	H13	125.1°	125.5°
C12	N4	C11	112.1°	120.8°
N4	C11	H12	115.7°	118.7°
O1	C1	H1	109.5°	109.5°
O1	C1	H3	109.5°	109.5°
O1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H1	C1	H2	109.4°	109.5°
H3	C1	H2	109.5°	109.5°
H6	C7	H7	109.5°	110.2°
H8	C8	H9	109.5°	110.9°
H11	C9	H10	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C9	H8	119.6°	118.2°
C7	C8	C9	H9	119.6°	118.1°
C8	C7	N2	H6	119.1°	119.2°
C8	C7	N2	H7	119.1°	118.9°
C7	C8	C9	C10	8.3°	24.9°
C8	C7	N2	C10	6.0°	16.8°
C8	C7	N2	N1	175.2°	163.0°
C8	C7	H6	H7	122.7°	121.9°
C7	C8	H8	H9	121.2°	123.8°
C7	C8	C9	H11	127.3°	143.6°
C7	C8	C9	H10	110.8°	93.8°
C9	C8	C7	N2	8.6°	25.4°
C8	C9	C10	H11	119.1°	118.6°
C8	C9	C10	H10	119.1°	118.7°
C8	C9	C10	N2	4.9°	16.5°
C8	C9	C10	O3	174.5°	163.8°
C9	C8	C7	H6	110.5°	144.5°
C9	C8	C7	H7	127.7°	93.6°
C9	C8	H8	H9	121.3°	123.8°
C8	C9	H11	H10	122.7°	122.6°
C7	N2	C10	C9	0.7°	0.1°
C7	N2	C10	N1	178.7°	179.8°
C7	N2	C10	O3	179.9°	179.6°
C7	N2	N1	C6	111.3°	105.1°
N2	C7	H6	H7	122.7°	121.9°
N2	C7	C8	H8	111.0°	143.5°
N2	C7	C8	H9	128.2°	92.7°
C7	N2	N1	H5	10.3°	75.0°
C9	C10	N2	O3	179.4°	179.7°
C9	C10	N2	N1	179.4°	179.7°
C10	C9	C8	H8	111.3°	143.1°
C10	C9	C8	H9	127.8°	93.2°
C10	C9	H11	H10	122.7°	122.7°
C10	N2	N1	C6	67.3°	75.2°
C10	N2	C7	H6	113.1°	136.0°
C10	N2	C7	H7	125.1°	102.1°
N2	C10	C9	H11	124.0°	135.2°
N2	C10	C9	H10	114.2°	102.2°
C10	N2	N1	H5	171.0°	104.8°
N1	N2	C10	O3	1.2°	0.6°
N2	N1	C6	H5	121.7°	180.0°
N2	N1	C6	C5	167.2°	180.0°
N2	N1	C6	N3	13.0°	0.1°
N1	N2	C7	H6	65.7°	43.8°
N1	N2	C7	H7	56.2°	78.1°
O3	C10	C9	H11	55.5°	45.2°
O3	C10	C9	H10	66.4°	77.5°
N1	C6	C5	N3	179.8°	179.9°
N1	C6	C5	C4	0.8°	0.0°
N1	C6	C5	C12	179.3°	179.3°
N1	C6	N3	C11	179.6°	179.5°
C6	C5	C4	C12	178.6°	179.4°
C6	C5	C4	C3	179.0°	179.3°
C5	C6	N3	C11	0.6°	0.6°
C6	C5	C12	N5	178.8°	179.5°
C6	C5	C12	N4	0.3°	0.5°
C6	C5	C4	H4	1.0°	0.6°
C5	C6	N1	H5	71.2°	0.0°
N3	C6	C5	C4	179.4°	179.9°
N3	C6	C5	C12	0.9°	0.8°
C6	N3	C11	N4	0.4°	0.1°
C6	N3	C11	H12	179.6°	179.8°
N3	C6	N1	H5	108.6°	179.9°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	175.7°	180.0°
C5	C4	C3	N5	0.7°	0.0°
C4	C5	C12	N5	0.1°	0.0°
C4	C5	C12	N4	179.3°	180.0°
C4	C3	C2	O2	9.7°	0.0°
C3	C4	C5	C12	0.4°	0.0°
C4	C3	C2	N5	174.4°	179.9°
C4	C3	C2	O1	163.3°	180.0°
C4	C3	N5	C12	0.9°	0.0°
C4	C3	N5	H13	179.1°	180.0°
O2	C2	C3	O1	173.0°	179.9°
O2	C2	C3	N5	175.9°	179.9°
O2	C2	O1	C1	3.8°	0.0°
C5	C12	N5	C3	0.6°	0.0°
C5	C12	N5	N4	179.1°	179.9°
C5	C12	N4	C11	0.5°	0.0°
C12	C5	C4	H4	179.6°	180.0°
C5	C12	N5	H13	179.4°	180.0°
N3	C11	N4	C12	0.9°	0.3°
N3	C11	N4	H12	180.0°	179.8°
C2	C3	N5	C12	176.2°	179.9°
C3	C2	O1	C1	169.1°	180.0°
C2	C3	C4	H4	4.3°	0.1°
C2	C3	N5	H13	3.8°	0.1°
N5	C3	C2	O1	11.1°	0.1°
C3	N5	C12	H13	180.0°	180.0°
C3	N5	C12	N4	179.7°	179.9°
N5	C3	C4	H4	179.3°	180.0°
C2	O1	C1	H1	180.0°	180.0°
C2	O1	C1	H3	60.0°	59.9°
C2	O1	C1	H2	60.0°	60.0°
N5	C12	N4	C11	179.4°	179.9°
C12	N4	C11	H12	179.1°	179.9°
N4	C12	N5	H13	0.3°	0.1°
O1	C1	H1	H3	120.0°	120.0°
O1	C1	H1	H2	120.0°	120.0°
O1	C1	H3	H2	120.0°	119.9°
H1	C1	H3	H2	120.0°	120.0°
H6	C7	C8	H8	130.0°	97.3°
H6	C7	C8	H9	9.1°	26.4°
H7	C7	C8	H8	8.1°	24.6°
H7	C7	C8	H9	112.7°	148.4°
H8	C8	C9	H11	7.7°	98.3°
H8	C8	C9	H10	129.6°	24.4°
H9	C8	C9	H11	113.1°	25.5°
H9	C8	C9	H10	8.7°	148.1°

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