A1I6C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C5	doub	1.38Å	1.37Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.40Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.40Å	1.39Å	Aromatic
C2	N2	sing	1.37Å	1.42Å
C12	N3	sing	1.47Å	1.47Å
C12	C11	sing	1.53Å	1.53Å
N2	C1	doub	1.31Å	1.28Å
N3	C8	sing	1.47Å	1.47Å
N3	C1	sing	1.37Å	1.36Å
C8	C9	sing	1.53Å	1.51Å
C1	N1	sing	1.37Å	1.35Å
C11	C10	sing	1.53Å	1.52Å
C10	C9	sing	1.53Å	1.52Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
N1	H14	sing	0.97Å	1.00Å
C7	H15	sing	1.08Å	1.08Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C4	C3	120.5°	120.2°
C4	C5	C6	119.6°	120.3°
C5	C4	H3	119.7°	119.9°
C4	C5	H4	120.2°	119.8°
C4	C3	C2	120.4°	119.9°
C4	C3	H2	119.8°	120.1°
C3	C4	H3	119.7°	120.0°
C5	C6	C7	120.4°	120.2°
C6	C5	H4	120.2°	119.9°
C5	C6	H5	119.8°	119.9°
C3	C2	C7	118.9°	119.7°
C3	C2	N2	121.7°	120.2°
C2	C3	H2	119.8°	120.1°
C6	C7	C2	120.1°	119.9°
C7	C6	H5	119.8°	119.9°
C6	C7	H15	120.0°	120.0°
C7	C2	N2	119.4°	120.2°
C2	C7	H15	119.9°	120.1°
C2	N2	C1	134.2°	120.0°
N3	C12	C11	111.0°	108.7°
C12	N3	C8	112.2°	118.8°
C12	N3	C1	125.2°	120.6°
N3	C12	H12	109.1°	109.6°
N3	C12	H13	109.1°	109.6°
C12	C11	C10	112.1°	109.3°
C12	C11	H10	108.8°	109.5°
C12	C11	H11	108.8°	109.5°
C11	C12	H12	109.1°	109.6°
C11	C12	H13	109.1°	109.6°
N2	C1	N3	125.5°	120.0°
N2	C1	N1	117.3°	120.0°
C8	N3	C1	122.4°	120.6°
N3	C8	C9	108.2°	108.7°
N3	C8	H16	109.8°	109.7°
N3	C8	H17	109.8°	109.7°
N3	C1	N1	117.1°	120.0°
C8	C9	C10	110.7°	109.4°
C8	C9	H6	109.2°	109.5°
C8	C9	H7	109.2°	109.5°
C9	C8	H16	109.8°	109.5°
C9	C8	H17	109.8°	109.5°
C1	N1	H14	120.0°	120.0°
C1	N1	H1	120.0°	120.0°
C11	C10	C9	110.8°	109.5°
C11	C10	H8	109.1°	109.4°
C11	C10	H9	109.2°	109.5°
C10	C11	H10	108.8°	109.5°
C10	C11	H11	108.8°	109.5°
C10	C9	H6	109.1°	109.4°
C10	C9	H7	109.1°	109.5°
C9	C10	H8	109.1°	109.4°
C9	C10	H9	109.1°	109.5°
H6	C9	H7	109.4°	109.5°
H8	C10	H9	109.5°	109.5°
H10	C11	H11	109.4°	109.5°
H12	C12	H13	109.4°	109.7°
H14	N1	H1	120.0°	120.0°
H16	C8	H17	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C4	C3	H3	180.0°	180.0°
C4	C5	C6	H4	180.0°	179.9°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	C7	0.2°	0.0°
C5	C4	C3	H2	179.5°	179.7°
C4	C5	C6	H5	179.8°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	H2	180.0°	179.7°
C4	C3	C2	C7	0.8°	0.0°
C4	C3	C2	N2	178.0°	179.7°
C3	C4	C5	H4	180.0°	179.9°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C2	0.1°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C5	C6	C7	H15	179.9°	180.0°
C3	C2	C7	C6	0.6°	0.0°
C3	C2	C7	N2	177.3°	179.7°
C3	C2	N2	C1	32.7°	123.8°
C2	C3	C4	H3	179.5°	180.0°
C3	C2	C7	H15	179.4°	180.0°
C6	C7	C2	H15	180.0°	180.0°
C6	C7	C2	N2	177.9°	179.7°
C7	C6	C5	H4	179.8°	179.9°
C7	C2	N2	C1	150.0°	56.4°
C7	C2	C3	H2	179.3°	179.7°
C2	C7	C6	H5	179.9°	180.0°
C2	N2	C1	N3	24.4°	8.0°
C2	N2	C1	N1	160.5°	172.2°
N2	C2	C3	H2	2.0°	0.0°
N2	C2	C7	H15	2.1°	0.3°
N3	C12	C11	H12	120.2°	119.8°
N3	C12	C11	H13	120.2°	119.8°
C12	N3	C1	N2	24.9°	38.5°
C12	N3	C8	C1	175.1°	180.0°
C12	N3	C8	C9	62.8°	53.6°
C12	N3	C1	N1	150.2°	141.3°
N3	C12	C11	C10	50.5°	54.6°
N3	C12	C11	H10	170.9°	174.6°
N3	C12	C11	H11	69.9°	65.3°
N3	C12	H12	H13	119.3°	120.4°
C12	N3	C8	H16	177.4°	173.3°
C12	N3	C8	H17	57.0°	66.2°
C11	C12	N3	C8	57.9°	53.6°
C11	C12	N3	C1	117.0°	126.4°
C12	C11	C10	H10	120.4°	120.0°
C12	C11	C10	H11	120.4°	120.0°
C12	C11	C10	C9	49.5°	61.3°
C12	C11	C10	H8	70.7°	58.6°
C12	C11	C10	H9	169.7°	178.6°
C12	C11	H10	H11	118.8°	120.1°
C11	C12	H12	H13	119.3°	120.3°
N2	C1	N3	C8	160.7°	141.5°
N2	C1	N3	N1	175.1°	179.8°
N2	C1	N1	H14	175.5°	5.1°
N2	C1	N1	H1	4.5°	174.9°
N3	C8	C9	H16	119.8°	119.8°
N3	C8	C9	H17	119.8°	119.9°
C8	N3	C1	N1	24.3°	38.7°
N3	C8	C9	C10	60.8°	54.6°
N3	C8	C9	H6	59.4°	65.3°
N3	C8	C9	H7	179.0°	174.6°
C8	N3	C12	H12	62.4°	66.1°
C8	N3	C12	H13	178.1°	173.4°
N3	C8	H16	H17	120.6°	120.5°
C1	N3	C8	C9	112.3°	126.4°
C1	N3	C12	H12	122.7°	113.8°
C1	N3	C12	H13	3.2°	6.6°
N3	C1	N1	H14	0.0°	175.1°
C1	N3	C8	H16	7.5°	6.7°
C1	N3	C8	H17	127.9°	113.8°
N3	C1	N1	H1	180.0°	4.9°
C8	C9	C10	C11	55.1°	61.4°
C8	C9	C10	H6	120.2°	120.0°
C8	C9	C10	H7	120.2°	120.0°
C8	C9	H6	H7	119.5°	120.1°
C8	C9	C10	H8	65.1°	58.6°
C8	C9	C10	H9	175.3°	178.6°
C9	C8	H16	H17	120.6°	120.2°
C1	N1	H14	H1	179.9°	180.0°
C11	C10	C9	H8	120.2°	119.9°
C11	C10	C9	H9	120.2°	120.0°
C11	C10	C9	H6	65.1°	58.6°
C11	C10	C9	H7	175.3°	178.6°
C11	C10	H8	H9	119.4°	120.0°
C10	C11	H10	H11	118.8°	120.0°
C10	C11	C12	H12	69.7°	65.1°
C10	C11	C12	H13	170.8°	174.4°
C10	C9	H6	H7	119.4°	120.0°
C9	C10	H8	H9	119.3°	120.0°
C9	C10	C11	H10	169.9°	178.7°
C9	C10	C11	H11	70.9°	58.7°
C10	C9	C8	H16	179.4°	174.4°
C10	C9	C8	H17	59.0°	65.3°
H2	C3	C4	H3	0.5°	0.3°
H3	C4	C5	H4	0.0°	0.1°
H4	C5	C6	H5	0.2°	0.1°
H5	C6	C7	H15	0.1°	0.0°
H6	C9	C10	H8	174.7°	178.6°
H6	C9	C10	H9	55.1°	61.4°
H6	C9	C8	H16	60.4°	54.5°
H6	C9	C8	H17	179.2°	174.8°
H7	C9	C10	H8	55.1°	61.4°
H7	C9	C10	H9	64.4°	58.6°
H7	C9	C8	H16	59.2°	65.6°
H7	C9	C8	H17	61.2°	54.7°
H8	C10	C11	H10	49.8°	61.4°
H8	C10	C11	H11	168.9°	178.6°
H9	C10	C11	H10	69.9°	58.6°
H9	C10	C11	H11	49.3°	61.4°
H10	C11	C12	H12	50.7°	54.8°
H10	C11	C12	H13	68.8°	65.6°
H11	C11	C12	H12	169.9°	174.9°
H11	C11	C12	H13	50.4°	54.4°

Release date:	2026-03-18
Definition date:	2025-03-18
Last modified:	2026-03-13
Release status:	REL
Processing site:	PDBE
Derived from:	9QDX