A1DNT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	doub	1.32Å	1.33Å	Aromatic
N1	C2	sing	1.33Å	1.34Å	Aromatic
C2	C3	doub	1.38Å	1.35Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	O1	sing	1.35Å	1.34Å
O1	C5	sing	1.43Å	1.46Å
C5	C6	sing	1.52Å	1.52Å
C6	C7	sing	1.54Å	1.48Å
C7	S1	sing	1.84Å	1.77Å
S1	C8	sing	1.84Å	1.78Å
C4	N2	doub	1.33Å	1.33Å	Aromatic
C3	C9	sing	1.51Å	1.51Å
C9	C10	sing	1.54Å	1.54Å
C10	C11	sing	1.54Å	1.53Å
C1	N2	sing	1.32Å	1.35Å	Aromatic
C2	C11	sing	1.51Å	1.50Å
C5	C8	sing	1.54Å	1.49Å
C1	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	116.7°	121.0°
N1	C1	N2	125.3°	121.9°
N1	C1	H1	117.3°	119.1°
N1	C2	C3	121.8°	119.0°
N1	C2	C11	125.5°	131.2°
C2	C3	C4	118.6°	118.6°
C2	C3	C9	111.3°	109.9°
C3	C2	C11	112.7°	109.8°
C3	C4	O1	120.8°	120.6°
C3	C4	N2	120.4°	118.9°
C4	C3	C9	130.1°	131.5°
C4	O1	C5	119.3°	117.1°
O1	C4	N2	118.8°	120.5°
O1	C5	C6	112.6°	108.9°
O1	C5	C8	108.7°	108.9°
O1	C5	H2	111.4°	108.8°
C5	C6	C7	106.9°	112.6°
C6	C5	C8	102.1°	112.6°
C6	C5	H2	110.6°	108.8°
C5	C6	H3	110.1°	108.8°
C5	C6	H4	110.1°	108.9°
C6	C7	S1	106.4°	102.6°
C7	C6	H3	110.1°	108.9°
C7	C6	H4	110.1°	108.9°
C6	C7	H5	110.3°	110.8°
C6	C7	H6	110.2°	110.8°
C7	S1	C8	93.8°	94.8°
S1	C7	H5	110.2°	110.8°
S1	C7	H6	110.3°	110.8°
S1	C8	C5	105.7°	102.6°
S1	C8	H7	110.4°	110.8°
S1	C8	H8	110.4°	110.8°
C4	N2	C1	117.2°	120.6°
C3	C9	C10	103.7°	105.1°
C3	C9	H10	110.9°	110.3°
C3	C9	H9	110.9°	110.3°
C9	C10	C11	107.7°	102.4°
C10	C9	H10	110.9°	110.3°
C10	C9	H9	110.9°	110.3°
C9	C10	H11	109.9°	110.8°
C9	C10	H12	109.9°	110.8°
C10	C11	C2	103.2°	105.2°
C11	C10	H11	109.9°	110.8°
C11	C10	H12	109.9°	110.9°
C10	C11	H13	111.0°	110.2°
C10	C11	H14	111.0°	110.3°
N2	C1	H1	117.4°	119.0°
C2	C11	H13	111.0°	110.3°
C2	C11	H14	111.0°	110.3°
C8	C5	H2	111.0°	108.8°
C5	C8	H7	110.4°	110.8°
C5	C8	H8	110.4°	110.8°
H3	C6	H4	109.5°	108.7°
H5	C7	H6	109.5°	110.9°
H7	C8	H8	109.5°	110.8°
H10	C9	H9	109.5°	110.4°
H11	C10	H12	109.5°	110.8°
H13	C11	H14	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	C3	0.2°	0.1°
N1	C1	N2	C4	0.5°	0.0°
N1	C1	N2	H1	180.0°	179.7°
C1	N1	C2	C11	179.4°	180.0°
N1	C2	C3	C11	179.7°	180.0°
N1	C2	C3	C4	0.3°	0.1°
N1	C2	C3	C9	179.8°	180.0°
N1	C2	C11	C10	172.3°	163.0°
C2	N1	C1	N2	0.3°	0.0°
C2	N1	C1	H1	179.7°	179.7°
N1	C2	C11	H13	68.7°	78.1°
N1	C2	C11	H14	53.3°	44.0°
C2	C3	C4	C9	179.4°	179.9°
C2	C3	C4	O1	178.4°	180.0°
C2	C3	C4	N2	0.1°	0.1°
C2	C3	C9	C10	7.7°	17.0°
C3	C2	C11	C10	7.4°	17.0°
C2	C3	C9	H10	111.4°	135.9°
C2	C3	C9	H9	126.7°	101.9°
C3	C2	C11	H13	111.6°	101.8°
C3	C2	C11	H14	126.4°	136.0°
C3	C4	O1	N2	178.5°	180.0°
C3	C4	O1	C5	174.8°	180.0°
C4	C3	C9	C10	171.8°	162.9°
C3	C4	N2	C1	0.3°	0.0°
C4	C3	C2	C11	179.3°	180.0°
C4	C3	C9	H10	69.1°	44.0°
C4	C3	C9	H9	52.7°	78.2°
C4	O1	C5	C6	65.8°	150.0°
O1	C4	C3	C9	1.0°	0.1°
O1	C4	N2	C1	178.8°	180.0°
C4	O1	C5	C8	178.1°	86.9°
C4	O1	C5	H2	59.2°	31.5°
O1	C5	C6	C8	116.4°	120.8°
O1	C5	C6	H2	125.4°	118.5°
O1	C5	C6	C7	64.2°	120.8°
O1	C5	C8	S1	74.1°	145.4°
C5	O1	C4	N2	6.7°	0.0°
O1	C5	C8	H2	122.9°	118.4°
O1	C5	C6	H3	176.2°	118.3°
O1	C5	C6	H4	55.4°	0.0°
O1	C5	C8	H7	166.5°	27.1°
O1	C5	C8	H8	45.3°	96.4°
C5	C6	C7	H3	119.6°	120.8°
C5	C6	C7	H4	119.6°	120.8°
C5	C6	C7	S1	35.2°	24.6°
C6	C5	C8	S1	45.1°	24.5°
C6	C5	C8	H2	117.9°	120.7°
C5	C6	H3	H4	121.2°	118.4°
C5	C6	C7	H5	154.8°	142.8°
C5	C6	C7	H6	84.3°	93.7°
C6	C5	C8	H7	74.3°	93.8°
C6	C5	C8	H8	164.5°	142.8°
C6	C7	S1	H5	119.5°	118.2°
C6	C7	S1	H6	119.5°	118.3°
C6	C7	S1	C8	7.2°	34.5°
C7	C6	C5	C8	52.2°	0.0°
C7	C6	C5	H2	170.4°	120.7°
C7	C6	H3	H4	121.2°	118.5°
C6	C7	H5	H6	121.4°	123.5°
C7	S1	C8	C5	23.0°	34.5°
S1	C7	C6	H3	84.4°	96.3°
S1	C7	C6	H4	154.8°	145.4°
S1	C7	H5	H6	121.4°	123.4°
C7	S1	C8	H7	96.4°	83.8°
C7	S1	C8	H8	142.4°	152.8°
S1	C8	C5	H7	119.4°	118.3°
S1	C8	C5	H8	119.4°	118.2°
S1	C8	C5	H2	163.0°	96.2°
C8	S1	C7	H5	126.7°	152.8°
C8	S1	C7	H6	112.3°	83.8°
S1	C8	H7	H8	121.7°	123.4°
N2	C4	C3	C9	179.5°	180.0°
C4	N2	C1	H1	179.5°	179.7°
C3	C9	C10	H10	119.1°	118.9°
C3	C9	C10	H9	119.1°	118.9°
C3	C9	C10	C11	11.9°	26.0°
C9	C3	C2	C11	0.2°	0.0°
C3	C9	H10	H9	122.7°	122.1°
C3	C9	C10	H11	131.7°	92.2°
C3	C9	C10	H12	107.8°	144.3°
C9	C10	C11	H11	119.7°	118.3°
C9	C10	C11	H12	119.7°	118.2°
C9	C10	C11	C2	11.8°	26.1°
C10	C9	H10	H9	122.7°	122.2°
C9	C10	H11	H12	120.8°	123.5°
C9	C10	C11	H13	107.2°	92.8°
C9	C10	C11	H14	130.8°	145.0°
C10	C11	C2	H13	119.0°	118.9°
C10	C11	C2	H14	119.0°	119.0°
C11	C10	C9	H10	107.1°	144.9°
C11	C10	C9	H9	131.0°	92.8°
C11	C10	H11	H12	120.8°	123.5°
C10	C11	H13	H14	122.9°	122.1°
C2	C11	C10	H11	131.5°	92.2°
C2	C11	C10	H12	107.9°	144.3°
C2	C11	H13	H14	122.9°	122.2°
C8	C5	C6	H3	67.4°	120.8°
C8	C5	C6	H4	171.7°	120.8°
C5	C8	H7	H8	121.8°	123.4°
H2	C5	C6	H3	50.8°	0.2°
H2	C5	C6	H4	70.0°	118.5°
H2	C5	C8	H7	43.6°	145.5°
H2	C5	C8	H8	77.6°	22.1°
H3	C6	C7	H5	35.2°	22.0°
H3	C6	C7	H6	156.1°	145.5°
H4	C6	C7	H5	85.6°	96.4°
H4	C6	C7	H6	35.3°	27.1°
H10	C9	C10	H11	12.6°	26.7°
H10	C9	C10	H12	133.2°	96.8°
H9	C9	C10	H11	109.3°	148.9°
H9	C9	C10	H12	11.3°	25.4°
H11	C10	C11	H13	12.5°	148.9°
H11	C10	C11	H14	109.5°	26.8°
H12	C10	C11	H13	133.1°	25.4°
H12	C10	C11	H14	11.1°	96.7°

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