A1IB1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C13	C8	sing	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C8	C1	sing	1.51Å	1.51Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.53Å	1.53Å
C10	C9	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.52Å
C2	C7	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.52Å
C4	N5	sing	1.47Å	1.49Å
N5	C6	sing	1.47Å	1.49Å
C1	H17	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
C2	H18	sing	1.09Å	1.10Å
C3	H20	sing	1.09Å	1.10Å
C3	H19	sing	1.09Å	1.10Å
C6	H24	sing	1.09Å	1.10Å
C6	H23	sing	1.09Å	1.10Å
C7	H25	sing	1.09Å	1.10Å
C7	H26	sing	1.09Å	1.10Å
C10	H28	sing	1.08Å	1.08Å
C11	H29	sing	1.08Å	1.08Å
C12	H30	sing	1.08Å	1.08Å
C13	H31	sing	1.08Å	1.08Å
C4	H21	sing	1.09Å	1.10Å
C4	H22	sing	1.09Å	1.10Å
N5	H14	sing	1.01Å	1.00Å
C9	H27	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	119.8°	120.0°
C12	C13	C8	120.9°	120.0°
C13	C12	H30	120.1°	120.0°
C12	C13	H31	119.5°	120.0°
C12	C11	C10	120.0°	120.0°
C12	C11	H29	120.0°	120.0°
C11	C12	H30	120.1°	120.0°
C13	C8	C1	120.6°	120.0°
C13	C8	C9	118.7°	120.0°
C8	C13	H31	119.5°	120.0°
C11	C10	C9	119.9°	120.0°
C11	C10	H28	120.0°	120.0°
C10	C11	H29	120.0°	120.0°
C1	C8	C9	120.7°	120.0°
C8	C1	C2	114.4°	109.5°
C8	C1	H17	108.2°	109.5°
C8	C1	H16	108.2°	109.4°
C8	C9	C10	120.7°	120.0°
C8	C9	H27	119.7°	120.0°
C1	C2	C3	112.5°	109.5°
C1	C2	C7	110.5°	109.5°
C2	C1	H17	108.2°	109.5°
C2	C1	H16	108.2°	109.5°
C1	C2	H18	108.0°	109.5°
C9	C10	H28	120.1°	120.0°
C10	C9	H27	119.6°	120.0°
C2	C3	C4	111.7°	109.3°
C3	C2	C7	109.9°	109.2°
C3	C2	H18	107.9°	109.6°
C2	C3	H20	108.9°	109.5°
C2	C3	H19	108.9°	109.5°
C3	C4	N5	110.4°	109.5°
C4	C3	H20	108.9°	109.5°
C4	C3	H19	108.9°	109.6°
C3	C4	H21	109.2°	109.4°
C3	C4	H22	109.3°	109.5°
C2	C7	C6	111.6°	109.3°
C7	C2	H18	108.0°	109.5°
C2	C7	H25	108.9°	109.6°
C2	C7	H26	109.0°	109.5°
C7	C6	N5	110.2°	109.5°
C7	C6	H24	109.3°	109.4°
C7	C6	H23	109.3°	109.5°
C6	C7	H25	108.9°	109.5°
C6	C7	H26	108.9°	109.5°
C4	N5	C6	111.5°	111.2°
N5	C4	H21	109.2°	109.5°
N5	C4	H22	109.2°	109.5°
C4	N5	H14	109.0°	111.0°
N5	C6	H24	109.3°	109.4°
N5	C6	H23	109.3°	109.5°
C6	N5	H14	109.0°	111.0°
H17	C1	H16	109.5°	109.5°
H20	C3	H19	109.5°	109.5°
H24	C6	H23	109.5°	109.5°
H25	C7	H26	109.5°	109.6°
H21	C4	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H30	180.0°	180.0°
C12	C13	C8	H31	180.0°	179.9°
C13	C12	C11	C10	0.0°	0.3°
C12	C13	C8	C1	180.0°	180.0°
C12	C13	C8	C9	0.1°	0.2°
C13	C12	C11	H29	180.0°	180.0°
C11	C12	C13	C8	0.0°	0.1°
C12	C11	C10	H29	180.0°	179.7°
C12	C11	C10	C9	0.1°	0.3°
C12	C11	C10	H28	180.0°	179.7°
C11	C12	C13	H31	179.9°	180.0°
C13	C8	C1	C9	179.9°	179.8°
C13	C8	C1	C2	83.8°	89.8°
C13	C8	C9	C10	0.1°	0.2°
C13	C8	C1	H17	155.5°	150.2°
C13	C8	C1	H16	36.9°	30.2°
C8	C13	C12	H30	180.0°	179.9°
C13	C8	C9	H27	179.9°	179.8°
C11	C10	C9	C8	0.1°	0.1°
C11	C10	C9	H28	180.0°	180.0°
C10	C11	C12	H30	180.0°	179.7°
C11	C10	C9	H27	179.9°	180.0°
C8	C1	C2	H17	120.7°	120.0°
C8	C1	C2	H16	120.7°	119.9°
C1	C8	C9	C10	180.0°	180.0°
C8	C1	C2	C3	58.1°	65.3°
C8	C1	C2	C7	178.7°	174.9°
C8	C1	H17	H16	117.7°	120.0°
C8	C1	C2	H18	60.8°	54.9°
C1	C8	C13	H31	0.0°	0.1°
C1	C8	C9	H27	0.0°	0.0°
C9	C8	C1	C2	96.2°	90.0°
C8	C9	C10	H27	180.0°	180.0°
C9	C8	C1	H17	24.5°	30.0°
C9	C8	C1	H16	143.0°	150.0°
C8	C9	C10	H28	179.9°	180.0°
C9	C8	C13	H31	179.9°	179.7°
C1	C2	C3	C7	123.5°	119.9°
C1	C2	C3	H18	119.0°	120.2°
C1	C2	C3	C4	176.5°	177.6°
C1	C2	C7	H18	117.9°	120.1°
C1	C2	C7	C6	178.3°	177.5°
C2	C1	H17	H16	117.8°	120.0°
C1	C2	C3	H20	56.2°	57.6°
C1	C2	C3	H19	63.2°	62.4°
C1	C2	C7	H25	61.4°	62.5°
C1	C2	C7	H26	58.0°	57.6°
C9	C10	C11	H29	179.9°	180.0°
C2	C3	C4	H20	120.3°	119.9°
C2	C3	C4	H19	120.3°	119.9°
C3	C2	C7	H18	117.4°	119.9°
C3	C2	C7	C6	53.6°	57.6°
C2	C3	C4	N5	55.8°	59.2°
C3	C2	C1	H17	178.8°	54.7°
C3	C2	C1	H16	62.6°	174.7°
C2	C3	H20	H19	119.0°	120.0°
C3	C2	C7	H25	173.9°	177.5°
C3	C2	C7	H26	66.7°	62.3°
C2	C3	C4	H21	175.9°	179.2°
C2	C3	C4	H22	64.4°	60.9°
C4	C3	C2	C7	53.0°	57.6°
C3	C4	N5	H21	120.1°	120.0°
C3	C4	N5	H22	120.1°	120.1°
C3	C4	N5	C6	59.0°	61.8°
C4	C3	C2	H18	64.5°	62.3°
C4	C3	H20	H19	119.0°	120.2°
C3	C4	H21	H22	119.6°	120.0°
C3	C4	N5	H14	61.4°	62.3°
C2	C7	C6	H25	120.3°	120.0°
C2	C7	C6	H26	120.3°	119.9°
C2	C7	C6	N5	57.0°	59.1°
C7	C2	C1	H17	58.0°	65.0°
C7	C2	C1	H16	60.6°	55.0°
C7	C2	C3	H20	67.4°	62.3°
C7	C2	C3	H19	173.3°	177.6°
C2	C7	C6	H24	63.1°	60.8°
C2	C7	C6	H23	177.1°	179.2°
C2	C7	H25	H26	119.0°	120.1°
C7	C6	N5	C4	59.6°	61.7°
C7	C6	N5	H24	120.1°	119.9°
C7	C6	N5	H23	120.1°	120.0°
C6	C7	C2	H18	63.8°	62.3°
C7	C6	H24	H23	119.7°	120.0°
C6	C7	H25	H26	119.0°	120.0°
C7	C6	N5	H14	60.8°	62.4°
C4	N5	C6	H14	120.3°	124.2°
N5	C4	C3	H20	64.6°	60.7°
N5	C4	C3	H19	176.1°	179.1°
C4	N5	C6	H24	60.6°	58.2°
C4	N5	C6	H23	179.7°	178.2°
N5	C4	H21	H22	119.6°	120.0°
N5	C6	H24	H23	119.6°	120.0°
N5	C6	C7	H25	177.3°	179.1°
N5	C6	C7	H26	63.4°	60.8°
C6	N5	C4	H21	179.1°	178.3°
C6	N5	C4	H22	61.2°	58.3°
H17	C1	C2	H18	59.9°	174.9°
H16	C1	C2	H18	178.5°	65.1°
H18	C2	C3	H20	175.2°	177.8°
H18	C2	C3	H19	55.9°	57.8°
H18	C2	C7	H25	56.5°	57.6°
H18	C2	C7	H26	175.9°	177.8°
H20	C3	C4	H21	55.6°	59.3°
H20	C3	C4	H22	175.3°	179.2°
H19	C3	C4	H21	63.8°	60.9°
H19	C3	C4	H22	56.0°	59.1°
H24	C6	C7	H25	57.2°	59.2°
H24	C6	C7	H26	176.5°	179.3°
H24	C6	N5	H14	179.1°	177.6°
H23	C6	C7	H25	62.6°	60.8°
H23	C6	C7	H26	56.7°	59.2°
H23	C6	N5	H14	59.4°	57.6°
H28	C10	C11	H29	0.0°	0.0°
H28	C10	C9	H27	0.1°	0.0°
H29	C11	C12	H30	0.0°	0.0°
H30	C12	C13	H31	0.0°	0.0°
H21	C4	N5	H14	58.8°	57.6°
H22	C4	N5	H14	178.5°	177.6°

Release date:	2024-07-03
Definition date:	2024-05-20
Last modified:	2024-06-28
Release status:	REL
Processing site:	PDBE
Derived from:	9FDI