A1JDS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	sing	1.53Å	1.52Å
C14	C6	sing	1.53Å	1.53Å
C15	C16	sing	1.53Å	1.51Å
C7	C6	sing	1.54Å	1.53Å
C7	C8	sing	1.51Å	1.49Å
C6	C5	sing	1.53Å	1.54Å
N13	C8	sing	1.34Å	1.34Å	Aromatic
N13	N12	sing	1.40Å	1.36Å	Aromatic
C8	C9	doub	1.36Å	1.37Å	Aromatic
C16	N4	sing	1.47Å	1.50Å
C5	N4	sing	1.47Å	1.51Å
C5	C10	sing	1.54Å	1.53Å
N12	C11	doub	1.31Å	1.33Å	Aromatic
N4	C1	sing	1.47Å	1.50Å
C9	C10	sing	1.50Å	1.50Å
C9	C11	sing	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.53Å	1.49Å
C2	C3	sing	1.53Å	1.50Å
C5	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C2	H18	sing	1.09Å	1.10Å
C3	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.09Å	1.10Å
C3	H21	sing	1.09Å	1.10Å
N13	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C6	112.3°	109.9°
C14	C15	C16	111.3°	108.0°
C14	C15	H8	109.0°	111.3°
C14	C15	H9	109.0°	108.8°
C15	C14	H13	108.7°	109.4°
C15	C14	H14	108.7°	109.4°
C14	C6	C7	111.0°	108.1°
C14	C6	C5	110.4°	110.0°
C14	C6	H2	107.9°	109.8°
C6	C14	H13	108.8°	109.4°
C6	C14	H14	108.8°	109.4°
C15	C16	N4	110.4°	108.1°
C16	C15	H8	109.0°	109.6°
C16	C15	H9	109.0°	109.6°
C15	C16	H15	109.2°	109.6°
C15	C16	H16	109.2°	109.6°
C6	C7	C8	111.5°	109.0°
C7	C6	C5	111.8°	109.6°
C7	C6	H2	107.8°	109.7°
C6	C7	H3	109.0°	109.5°
C6	C7	H4	109.0°	109.5°
C7	C8	N13	126.6°	128.2°
C7	C8	C9	125.3°	124.0°
C8	C7	H3	108.9°	109.6°
C8	C7	H4	108.9°	109.6°
C6	C5	N4	110.3°	110.2°
C6	C5	C10	113.1°	109.6°
C6	C5	H1	107.8°	110.3°
C5	C6	H2	107.8°	109.6°
C8	N13	N12	110.8°	107.8°
N13	C8	C9	108.1°	107.8°
C8	N13	H7	124.6°	126.1°
N13	N12	C11	105.1°	108.3°
N12	N13	H7	124.6°	126.1°
C8	C9	C10	121.9°	124.0°
C8	C9	C11	104.4°	108.0°
C16	N4	C5	111.0°	112.1°
C16	N4	C1	110.5°	111.0°
N4	C16	H15	109.2°	109.9°
N4	C16	H16	109.2°	109.9°
N4	C5	C10	109.7°	107.4°
C5	N4	C1	113.4°	111.0°
N4	C5	H1	108.0°	109.6°
C5	C10	C9	100.3°	109.1°
C10	C5	H1	107.8°	109.7°
C5	C10	H5	111.7°	109.5°
C5	C10	H6	111.7°	109.6°
N12	C11	C9	111.6°	108.1°
N12	C11	H12	124.2°	126.0°
N4	C1	C2	114.2°	109.5°
N4	C1	H10	108.3°	109.4°
N4	C1	H11	108.3°	109.5°
C10	C9	C11	133.7°	128.0°
C9	C10	H5	111.7°	109.6°
C9	C10	H6	111.7°	109.6°
C9	C11	H12	124.2°	126.0°
C1	C2	C3	110.0°	109.4°
C2	C1	H10	108.3°	109.5°
C2	C1	H11	108.3°	109.5°
C1	C2	H17	109.3°	109.5°
C1	C2	H18	109.3°	109.5°
C3	C2	H17	109.3°	109.5°
C3	C2	H18	109.4°	109.5°
C2	C3	H19	109.5°	109.5°
C2	C3	H20	109.5°	109.5°
C2	C3	H21	109.5°	109.4°
H3	C7	H4	109.4°	109.7°
H5	C10	H6	109.5°	109.5°
H8	C15	H9	109.5°	109.5°
H10	C1	H11	109.5°	109.5°
H13	C14	H14	109.5°	109.3°
H15	C16	H16	109.4°	109.6°
H17	C2	H18	109.5°	109.5°
H19	C3	H20	109.5°	109.5°
H19	C3	H21	109.5°	109.5°
H20	C3	H21	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C6	H13	120.4°	120.1°
C15	C14	C6	H14	120.4°	120.1°
C14	C15	C16	H8	120.2°	121.4°
C14	C15	C16	H9	120.3°	118.4°
C15	C14	C6	C7	177.3°	175.4°
C15	C14	C6	C5	52.7°	55.7°
C14	C15	C16	N4	56.1°	62.4°
C15	C14	C6	H2	64.9°	65.0°
C14	C15	H8	H9	119.1°	120.3°
C15	C14	H13	H14	118.7°	119.7°
C14	C15	C16	H15	176.3°	177.8°
C14	C15	C16	H16	64.1°	57.5°
C6	C14	C15	C16	53.4°	59.5°
C14	C6	C7	C5	123.8°	119.9°
C14	C6	C7	H2	117.9°	119.7°
C14	C6	C7	C8	136.3°	169.4°
C14	C6	C5	H2	117.6°	120.8°
C14	C6	C5	N4	55.2°	54.5°
C14	C6	C5	C10	178.4°	172.5°
C14	C6	C5	H1	62.5°	66.7°
C14	C6	C7	H3	16.0°	49.5°
C14	C6	C7	H4	103.4°	70.8°
C6	C14	C15	H8	66.9°	60.8°
C6	C14	C15	H9	173.7°	178.4°
C6	C14	H13	H14	118.7°	119.8°
C15	C16	N4	H15	120.2°	119.6°
C15	C16	N4	H16	120.2°	119.6°
C15	C16	N4	C5	59.7°	63.6°
C15	C16	N4	C1	173.6°	171.5°
C16	C15	H8	H9	119.2°	120.3°
C16	C15	C14	H13	67.1°	179.6°
C16	C15	C14	H14	173.8°	60.6°
C15	C16	H15	H16	119.5°	120.3°
C6	C7	C8	H3	120.3°	119.8°
C6	C7	C8	H4	120.3°	119.8°
C7	C6	C5	H2	118.2°	120.4°
C6	C7	C8	N13	163.3°	163.4°
C6	C7	C8	C9	16.4°	16.7°
C7	C6	C5	N4	179.4°	173.3°
C7	C6	C5	C10	57.4°	68.7°
C7	C6	C5	H1	61.6°	52.1°
C6	C7	H3	H4	119.1°	120.2°
C7	C6	C14	H13	56.9°	64.5°
C7	C6	C14	H14	62.3°	55.3°
C8	C7	C6	C5	12.4°	49.4°
C7	C8	N13	C9	179.7°	179.9°
C7	C8	N13	N12	179.8°	179.9°
C7	C8	C9	C10	1.7°	0.2°
C7	C8	C9	C11	179.8°	179.9°
C8	C7	C6	H2	105.8°	71.0°
C8	C7	H3	H4	119.0°	120.3°
C7	C8	N13	H7	0.2°	0.2°
C6	C5	N4	C16	59.3°	59.7°
C6	C5	N4	C10	125.2°	119.3°
C6	C5	N4	H1	117.6°	121.6°
C6	C5	C10	H1	119.0°	121.2°
C6	C5	N4	C1	175.5°	175.5°
C6	C5	C10	C9	67.1°	49.2°
C5	C6	C7	H3	107.9°	70.4°
C5	C6	C7	H4	132.8°	169.3°
C6	C5	C10	H5	51.4°	70.7°
C6	C5	C10	H6	174.5°	169.2°
C5	C6	C14	H13	67.7°	175.8°
C5	C6	C14	H14	173.1°	64.4°
C8	N13	N12	H7	180.0°	180.0°
C8	N13	N12	C11	0.0°	0.0°
N13	C8	C9	C10	178.0°	179.9°
N13	C8	C9	C11	0.1°	0.0°
N13	C8	C7	H3	42.9°	76.7°
N13	C8	C7	H4	76.4°	43.6°
N12	N13	C8	C9	0.0°	0.0°
N13	N12	C11	C9	0.0°	0.0°
N13	N12	C11	H12	180.0°	180.0°
C8	C9	C10	C5	38.1°	16.5°
C8	C9	C11	N12	0.0°	0.0°
C8	C9	C10	C11	177.4°	179.9°
C9	C8	C7	H3	136.7°	103.1°
C9	C8	C7	H4	103.9°	136.5°
C8	C9	C10	H5	80.4°	103.4°
C8	C9	C10	H6	156.6°	136.4°
C8	C9	C11	H12	180.0°	180.0°
C9	C8	N13	H7	179.9°	179.9°
C16	N4	C5	C1	125.1°	124.8°
C16	N4	C5	C10	175.5°	179.0°
C16	N4	C1	C2	52.5°	64.6°
C16	N4	C5	H1	58.2°	61.9°
N4	C16	C15	H8	64.1°	59.0°
N4	C16	C15	H9	176.4°	179.3°
C16	N4	C1	H10	173.2°	175.4°
C16	N4	C1	H11	68.2°	55.4°
N4	C16	H15	H16	119.6°	121.0°
N4	C5	C10	H1	117.4°	119.1°
N4	C5	C10	C9	169.4°	168.9°
C5	N4	C1	C2	72.9°	170.0°
N4	C5	C6	H2	62.4°	66.3°
N4	C5	C10	H5	72.1°	49.0°
N4	C5	C10	H6	50.9°	71.1°
C5	N4	C1	H10	47.8°	50.0°
C5	N4	C1	H11	166.4°	70.0°
C5	N4	C16	H15	179.8°	176.8°
C5	N4	C16	H16	60.5°	56.0°
C10	C5	N4	C1	50.4°	56.2°
C5	C10	C9	H5	118.5°	119.9°
C5	C10	C9	H6	118.5°	120.0°
C5	C10	C9	C11	139.4°	163.6°
C10	C5	C6	H2	60.8°	51.7°
C5	C10	H5	H6	124.3°	120.2°
N12	C11	C9	C10	177.7°	179.9°
N12	C11	C9	H12	180.0°	180.0°
C11	N12	N13	H7	180.0°	179.9°
N4	C1	C2	H10	120.7°	120.0°
N4	C1	C2	H11	120.7°	120.0°
N4	C1	C2	C3	179.9°	180.0°
C1	N4	C5	H1	66.9°	62.9°
N4	C1	H10	H11	117.9°	120.0°
C1	N4	C16	H15	53.5°	51.9°
C1	N4	C16	H16	66.2°	68.9°
N4	C1	C2	H17	60.0°	60.0°
N4	C1	C2	H18	59.8°	60.0°
C9	C10	C5	H1	52.0°	72.0°
C9	C10	H5	H6	124.3°	120.2°
C10	C9	C11	H12	2.3°	0.1°
C11	C9	C10	H5	102.2°	76.5°
C11	C9	C10	H6	20.9°	43.7°
C1	C2	C3	H17	120.1°	120.0°
C1	C2	C3	H18	120.1°	120.0°
C2	C1	H10	H11	117.8°	120.0°
C1	C2	H17	H18	119.7°	120.0°
C1	C2	C3	H19	180.0°	60.0°
C1	C2	C3	H20	60.0°	60.0°
C1	C2	C3	H21	60.0°	180.0°
C3	C2	C1	H10	59.3°	60.0°
C3	C2	C1	H11	59.4°	60.0°
C3	C2	H17	H18	119.8°	120.1°
C2	C3	H19	H20	120.0°	120.0°
C2	C3	H19	H21	120.0°	119.9°
C2	C3	H20	H21	120.0°	119.9°
H1	C5	C6	H2	179.9°	172.5°
H1	C5	C10	H5	170.5°	168.1°
H1	C5	C10	H6	66.5°	48.0°
H2	C6	C7	H3	133.9°	169.2°
H2	C6	C7	H4	14.5°	48.9°
H2	C6	C14	H13	174.7°	55.1°
H2	C6	C14	H14	55.5°	174.9°
H8	C15	C14	H13	172.7°	59.3°
H8	C15	C14	H14	53.5°	179.0°
H8	C15	C16	H15	56.0°	60.8°
H8	C15	C16	H16	175.7°	178.8°
H9	C15	C14	H13	53.2°	61.5°
H9	C15	C14	H14	65.9°	58.3°
H9	C15	C16	H15	63.4°	59.4°
H9	C15	C16	H16	56.2°	60.9°
H10	C1	C2	H17	179.3°	60.0°
H10	C1	C2	H18	60.8°	180.0°
H11	C1	C2	H17	60.7°	NaN°
H11	C1	C2	H18	179.5°	60.0°
H17	C2	C3	H19	59.9°	180.0°
H17	C2	C3	H20	180.0°	60.0°
H17	C2	C3	H21	60.1°	60.0°
H18	C2	C3	H19	59.9°	60.0°
H18	C2	C3	H20	60.1°	180.0°
H18	C2	C3	H21	180.0°	60.0°
H19	C3	H20	H21	120.0°	120.0°

Release date:	2026-05-20
Definition date:	2025-05-20
Last modified:	2026-05-15
Release status:	REL
Processing site:	PDBE
Derived from:	9R42