A1IBA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.39Å	1.40Å	Aromatic
C13	C14	doub	1.36Å	1.37Å	Aromatic
C12	C11	doub	1.36Å	1.37Å	Aromatic
C14	C15	sing	1.40Å	1.42Å	Aromatic
C11	C10	sing	1.40Å	1.41Å	Aromatic
O1	C3	doub	1.21Å	1.26Å
C15	C10	doub	1.42Å	1.41Å	Aromatic
C15	C8	sing	1.42Å	1.43Å	Aromatic
C10	N3	sing	1.34Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C3	N1	sing	1.35Å	1.35Å
C3	C2	sing	1.51Å	1.45Å
C1	C2	sing	1.53Å	1.42Å
C8	C7	sing	1.48Å	1.48Å
C8	N2	doub	1.33Å	1.32Å	Aromatic
C7	C16	doub	1.40Å	1.39Å	Aromatic
N3	C9	doub	1.31Å	1.31Å	Aromatic
C4	N1	sing	1.40Å	1.41Å
C4	C17	doub	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C9	N2	sing	1.32Å	1.34Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	120.5°	120.9°
C13	C12	C11	120.6°	121.1°
C12	C13	H4	119.7°	119.5°
C13	C12	H13	119.7°	119.5°
C13	C14	C15	120.3°	119.5°
C14	C13	H4	119.7°	119.6°
C13	C14	H14	119.8°	120.3°
C12	C11	C10	120.2°	119.5°
C12	C11	H12	119.9°	120.2°
C11	C12	H13	119.7°	119.4°
C14	C15	C10	118.7°	119.7°
C14	C15	C8	125.7°	122.2°
C15	C14	H14	119.8°	120.2°
C11	C10	C15	119.7°	119.2°
C11	C10	N3	118.1°	122.0°
C10	C11	H12	119.9°	120.2°
O1	C3	N1	125.6°	120.0°
O1	C3	C2	122.2°	119.9°
C10	C15	C8	115.6°	118.1°
C15	C10	N3	122.2°	118.8°
C15	C8	C7	124.5°	120.9°
C15	C8	N2	120.9°	118.2°
C10	N3	C9	115.8°	120.5°
C5	C6	C7	121.4°	119.9°
C6	C5	C4	120.2°	120.1°
C6	C5	H2	119.9°	120.0°
C5	C6	H3	119.3°	120.1°
C6	C7	C8	120.8°	120.1°
C6	C7	C16	118.1°	119.9°
C7	C6	H3	119.3°	120.0°
C5	C4	N1	120.7°	120.0°
C5	C4	C17	118.6°	120.1°
C4	C5	H2	119.9°	120.0°
N1	C3	C2	112.2°	120.0°
C3	N1	C4	127.0°	120.0°
C3	N1	H1	116.5°	120.0°
C3	C2	C1	116.5°	109.5°
C3	C2	H9	107.7°	109.4°
C3	C2	H10	107.7°	109.5°
C2	C1	H6	109.5°	109.5°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C1	C2	H9	107.7°	109.5°
C1	C2	H10	107.7°	109.5°
C7	C8	N2	114.7°	120.9°
C8	C7	C16	121.0°	120.0°
C8	N2	C9	118.8°	121.4°
C7	C16	C17	121.1°	119.9°
C7	C16	H15	119.4°	120.1°
N3	C9	N2	126.6°	123.0°
N3	C9	H11	116.7°	118.5°
N1	C4	C17	120.6°	119.9°
C4	N1	H1	116.5°	120.0°
C4	C17	C16	120.4°	120.1°
C4	C17	H5	119.8°	119.9°
C16	C17	H5	119.8°	120.0°
C17	C16	H15	119.5°	120.0°
N2	C9	H11	116.7°	118.5°
H6	C1	H7	109.5°	109.5°
H6	C1	H8	109.5°	109.4°
H7	C1	H8	109.5°	109.4°
H9	C2	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H4	180.0°	180.0°
C13	C12	C11	H13	180.0°	179.9°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C11	C10	0.0°	0.1°
C13	C12	C11	H12	179.9°	179.9°
C12	C13	C14	H14	179.8°	180.0°
C14	C13	C12	C11	0.2°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C10	0.0°	0.0°
C13	C14	C15	C8	179.4°	180.0°
C14	C13	C12	H13	179.8°	179.9°
C12	C11	C10	H12	180.0°	180.0°
C12	C11	C10	C15	0.2°	0.1°
C12	C11	C10	N3	179.6°	180.0°
C11	C12	C13	H4	179.8°	180.0°
C14	C15	C10	C11	0.2°	0.1°
C14	C15	C10	C8	179.5°	180.0°
C14	C15	C10	N3	179.6°	180.0°
C14	C15	C8	C7	1.1°	0.0°
C14	C15	C8	N2	179.8°	180.0°
C15	C14	C13	H4	179.8°	180.0°
C11	C10	C15	N3	179.8°	180.0°
C11	C10	C15	C8	179.7°	180.0°
C11	C10	N3	C9	179.2°	180.0°
C10	C11	C12	H13	180.0°	180.0°
O1	C3	N1	C2	178.2°	180.0°
O1	C3	C2	C1	30.9°	0.0°
O1	C3	N1	C4	56.5°	4.3°
O1	C3	N1	H1	123.4°	175.5°
O1	C3	C2	H9	90.1°	120.0°
O1	C3	C2	H10	151.9°	120.0°
C10	C15	C8	C7	179.4°	180.0°
C10	C15	C8	N2	0.7°	0.0°
C15	C10	N3	C9	1.0°	0.0°
C15	C10	C11	H12	179.9°	179.9°
C10	C15	C14	H14	180.0°	180.0°
C8	C15	C10	N3	0.1°	0.0°
C15	C8	C7	C6	54.5°	135.5°
C15	C8	C7	N2	178.8°	180.0°
C15	C8	C7	C16	128.9°	44.5°
C15	C8	N2	C9	0.2°	0.0°
C8	C15	C14	H14	0.6°	0.0°
C10	N3	C9	N2	1.6°	0.0°
C10	N3	C9	H11	178.4°	180.0°
N3	C10	C11	H12	0.3°	0.0°
C5	C6	C7	H3	180.0°	179.9°
C6	C5	C4	H2	180.0°	179.9°
C5	C6	C7	C8	178.6°	180.0°
C5	C6	C7	C16	1.9°	0.0°
C6	C5	C4	N1	178.3°	179.9°
C6	C5	C4	C17	2.5°	0.2°
C7	C6	C5	C4	0.3°	0.1°
C6	C7	C8	C16	176.6°	180.0°
C6	C7	C8	N2	124.3°	44.5°
C6	C7	C16	C17	1.9°	0.3°
C7	C6	C5	H2	179.7°	180.0°
C6	C7	C16	H15	178.1°	180.0°
C5	C4	N1	C3	1.0°	145.1°
C5	C4	N1	C17	175.7°	179.8°
C5	C4	C17	C16	2.5°	0.5°
C5	C4	N1	H1	179.1°	35.2°
C4	C5	C6	H3	179.7°	180.0°
C5	C4	C17	H5	177.5°	179.8°
N1	C3	C2	C1	147.4°	180.0°
C3	N1	C4	H1	180.0°	179.8°
C3	N1	C4	C17	176.6°	35.2°
N1	C3	C2	H9	91.6°	60.0°
N1	C3	C2	H10	26.4°	59.9°
C3	C2	C1	H9	121.0°	120.0°
C3	C2	C1	H10	121.0°	120.0°
C2	C3	N1	C4	121.7°	175.8°
C2	C3	N1	H1	58.3°	4.5°
C3	C2	C1	H6	180.0°	60.0°
C3	C2	C1	H7	60.0°	60.0°
C3	C2	C1	H8	60.0°	180.0°
C3	C2	H9	H10	116.8°	119.9°
C2	C1	H6	H7	120.0°	120.0°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
C1	C2	H9	H10	116.8°	120.1°
C8	C7	C16	C17	178.6°	179.7°
C7	C8	N2	C9	179.0°	180.0°
C8	C7	C6	H3	1.4°	0.1°
C8	C7	C16	H15	1.4°	0.0°
N2	C8	C7	C16	52.3°	135.5°
C8	N2	C9	N3	1.1°	0.0°
C8	N2	C9	H11	178.9°	179.9°
C7	C16	C17	C4	0.3°	0.5°
C7	C16	C17	H15	180.0°	179.7°
C16	C7	C6	H3	178.1°	179.9°
C7	C16	C17	H5	179.7°	179.7°
N3	C9	N2	H11	180.0°	180.0°
N1	C4	C17	C16	178.3°	179.8°
N1	C4	C5	H2	1.7°	0.0°
N1	C4	C17	H5	1.7°	0.0°
C4	C17	C16	H5	180.0°	179.8°
C17	C4	N1	H1	3.4°	144.6°
C17	C4	C5	H2	177.4°	179.8°
C4	C17	C16	H15	179.7°	179.8°
H2	C5	C6	H3	0.4°	0.1°
H4	C13	C12	H13	0.2°	0.1°
H4	C13	C14	H14	0.2°	0.0°
H5	C17	C16	H15	0.3°	0.0°
H6	C1	H7	H8	120.0°	119.9°
H6	C1	C2	H9	59.0°	60.0°
H6	C1	C2	H10	59.0°	180.0°
H7	C1	C2	H9	179.0°	180.0°
H7	C1	C2	H10	61.0°	60.0°
H8	C1	C2	H9	61.0°	60.0°
H8	C1	C2	H10	179.0°	60.0°
H12	C11	C12	H13	0.0°	0.0°

Release date:	2025-01-08
Definition date:	2024-05-10
Last modified:	2025-01-03
Release status:	REL
Processing site:	PDBE
Derived from:	9F81