A1IEJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.47Å	1.45Å
C1	C2	sing	1.53Å	1.51Å
C2	C3	sing	1.51Å	1.49Å
C3	C4	doub	1.36Å	1.37Å	Aromatic
C4	C5	sing	1.48Å	1.47Å
C5	C6	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.39Å	Aromatic
C8	N2	sing	1.32Å	1.34Å	Aromatic
N2	C9	doub	1.32Å	1.33Å	Aromatic
C4	N3	sing	1.38Å	1.39Å	Aromatic
N3	C10	sing	1.38Å	1.37Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.37Å	1.38Å	Aromatic
C14	C15	doub	1.40Å	1.40Å	Aromatic
C3	C15	sing	1.46Å	1.43Å	Aromatic
C5	C9	sing	1.40Å	1.39Å	Aromatic
C10	C15	sing	1.41Å	1.41Å	Aromatic
C14	H15	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	112.5°	109.5°
C1	N1	H1	109.5°	111.0°
C1	N1	H2	109.4°	111.0°
N1	C1	H3	108.7°	109.5°
N1	C1	H4	108.7°	109.5°
C1	C2	C3	108.3°	109.5°
C2	C1	H3	108.7°	109.5°
C2	C1	H4	108.7°	109.5°
C1	C2	H5	109.8°	109.4°
C1	C2	H6	109.8°	109.5°
C2	C3	C4	129.7°	126.5°
C2	C3	C15	122.6°	126.5°
C3	C2	H5	109.7°	109.5°
C3	C2	H6	109.8°	109.5°
C3	C4	C5	132.1°	125.2°
C3	C4	N3	109.0°	109.5°
C4	C3	C15	107.4°	106.9°
C4	C5	C6	120.9°	120.5°
C5	C4	N3	118.9°	125.2°
C4	C5	C9	121.4°	120.5°
C5	C6	C7	119.4°	118.3°
C6	C5	C9	117.7°	118.9°
C5	C6	H7	120.3°	120.8°
C6	C7	C8	118.7°	119.3°
C7	C6	H7	120.3°	120.9°
C6	C7	H8	120.6°	120.4°
C7	C8	N2	123.0°	121.1°
C8	C7	H8	120.7°	120.3°
C7	C8	H9	118.5°	119.4°
C8	N2	C9	117.4°	121.9°
N2	C8	H9	118.5°	119.5°
N2	C9	C5	123.7°	120.6°
N2	C9	H10	118.1°	119.7°
C4	N3	C10	108.9°	109.8°
C4	N3	H11	125.5°	125.0°
N3	C10	C11	129.9°	133.3°
N3	C10	C15	108.0°	107.4°
C10	N3	H11	125.5°	125.1°
C10	C11	C12	117.2°	119.8°
C11	C10	C15	122.1°	119.3°
C10	C11	H12	121.4°	120.1°
C11	C12	C13	121.6°	120.7°
C12	C11	H12	121.4°	120.1°
C11	C12	H13	119.2°	119.7°
C12	C13	C14	121.2°	120.5°
C13	C12	H13	119.2°	119.7°
C12	C13	H14	119.4°	119.7°
C13	C14	C15	118.7°	119.7°
C13	C14	H15	120.7°	120.1°
C14	C13	H14	119.4°	119.7°
C14	C15	C3	134.2°	133.8°
C14	C15	C10	119.0°	119.9°
C15	C14	H15	120.6°	120.1°
C3	C15	C10	106.7°	106.3°
C5	C9	H10	118.2°	119.7°
H1	N1	H2	109.5°	111.0°
H3	C1	H4	109.5°	109.5°
H5	C2	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	H3	120.4°	120.0°
N1	C1	C2	H4	120.5°	120.0°
N1	C1	C2	C3	172.9°	180.0°
C1	N1	H1	H2	120.0°	124.0°
N1	C1	H3	H4	118.6°	120.0°
N1	C1	C2	H5	67.2°	60.0°
N1	C1	C2	H6	53.1°	60.0°
C1	C2	C3	H5	119.8°	120.0°
C1	C2	C3	H6	119.8°	120.0°
C1	C2	C3	C4	82.8°	90.0°
C1	C2	C3	C15	90.8°	89.9°
C2	C1	N1	H1	180.0°	180.0°
C2	C1	N1	H2	60.0°	56.0°
C2	C1	H3	H4	118.6°	120.0°
C1	C2	H5	H6	120.5°	120.0°
C2	C3	C4	C15	174.4°	179.9°
C2	C3	C4	C5	5.1°	0.1°
C2	C3	C4	N3	174.3°	179.7°
C2	C3	C15	C14	4.8°	0.2°
C2	C3	C15	C10	174.7°	179.8°
C3	C2	C1	H3	52.5°	60.0°
C3	C2	C1	H4	66.6°	60.0°
C3	C2	H5	H6	120.5°	120.0°
C3	C4	C5	N3	179.3°	179.7°
C3	C4	C5	C6	150.6°	134.8°
C3	C4	N3	C10	0.1°	0.2°
C4	C3	C15	C14	179.7°	179.9°
C3	C4	C5	C9	30.5°	44.9°
C4	C3	C15	C10	0.2°	0.1°
C3	C4	N3	H11	179.9°	179.8°
C4	C3	C2	H5	157.3°	150.0°
C4	C3	C2	H6	37.0°	30.0°
C4	C5	C6	C9	179.0°	179.7°
C4	C5	C6	C7	179.4°	179.9°
C4	C5	C9	N2	178.8°	179.8°
C5	C4	N3	C10	179.4°	180.0°
C5	C4	C3	C15	179.4°	180.0°
C4	C5	C6	H7	0.6°	0.0°
C4	C5	C9	H10	1.3°	0.0°
C5	C4	N3	H11	0.6°	0.1°
C5	C6	C7	H7	180.0°	179.9°
C5	C6	C7	C8	2.6°	0.1°
C6	C5	C9	N2	0.2°	0.5°
C6	C5	C4	N3	28.7°	45.0°
C5	C6	C7	H8	177.5°	180.0°
C6	C5	C9	H10	179.8°	179.8°
C6	C7	C8	H8	180.0°	179.9°
C6	C7	C8	N2	1.7°	0.1°
C7	C6	C5	C9	1.7°	0.2°
C6	C7	C8	H9	178.3°	180.0°
C7	C8	N2	H9	180.0°	180.0°
C7	C8	N2	C9	0.1°	0.3°
C8	C7	C6	H7	177.5°	180.0°
C8	N2	C9	C5	1.1°	0.6°
N2	C8	C7	H8	178.3°	180.0°
C8	N2	C9	H10	178.9°	179.7°
N2	C9	C5	H10	180.0°	179.7°
C9	N2	C8	H9	179.9°	179.7°
C4	N3	C10	H11	180.0°	180.0°
C4	N3	C10	C11	178.7°	179.8°
N3	C4	C3	C15	0.1°	0.2°
N3	C4	C5	C9	150.2°	135.3°
C4	N3	C10	C15	0.2°	0.1°
N3	C10	C11	C15	178.3°	180.0°
N3	C10	C11	C12	179.3°	180.0°
N3	C10	C15	C14	179.8°	180.0°
N3	C10	C15	C3	0.2°	0.0°
N3	C10	C11	H12	0.7°	0.1°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	C13	3.0°	0.0°
C11	C10	C15	C14	1.5°	0.0°
C11	C10	C15	C3	178.9°	180.0°
C10	C11	C12	H13	177.0°	179.9°
C11	C10	N3	H11	1.3°	0.1°
C11	C12	C13	H13	180.0°	179.9°
C11	C12	C13	C14	2.9°	0.0°
C12	C11	C10	C15	2.4°	0.0°
C11	C12	C13	H14	177.1°	180.0°
C12	C13	C14	H14	180.0°	180.0°
C12	C13	C14	C15	1.9°	0.0°
C12	C13	C14	H15	178.1°	180.0°
C13	C12	C11	H12	177.0°	179.9°
C13	C14	C15	H15	180.0°	180.0°
C13	C14	C15	C3	179.3°	180.0°
C13	C14	C15	C10	1.2°	0.0°
C14	C13	C12	H13	177.1°	179.9°
C14	C15	C3	C10	179.5°	180.0°
C15	C14	C13	H14	178.1°	180.0°
C3	C15	C14	H15	0.7°	0.0°
C15	C3	C2	H5	29.1°	30.0°
C15	C3	C2	H6	149.4°	150.0°
C9	C5	C6	H7	178.4°	179.7°
C10	C15	C14	H15	178.8°	180.0°
C15	C10	C11	H12	177.6°	180.0°
C15	C10	N3	H11	179.8°	179.9°
H15	C14	C13	H14	1.9°	0.0°
H7	C6	C7	H8	2.5°	0.1°
H12	C11	C12	H13	3.0°	0.0°
H8	C7	C8	H9	1.7°	0.1°
H13	C12	C13	H14	2.9°	0.0°
H1	N1	C1	H3	59.6°	60.0°
H1	N1	C1	H4	59.6°	60.0°
H2	N1	C1	H3	60.4°	64.0°
H2	N1	C1	H4	179.6°	176.0°
H3	C1	C2	H5	172.3°	60.0°
H3	C1	C2	H6	67.3°	180.0°
H4	C1	C2	H5	53.2°	180.0°
H4	C1	C2	H6	173.6°	60.0°

Release date:	2025-06-25
Definition date:	2024-06-13
Last modified:	2025-06-20
Release status:	REL
Processing site:	PDBE
Derived from:	9FNV