A1IA8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.35Å	1.34Å
O1	C	doub	1.21Å	1.23Å
C	C1	sing	1.48Å	1.50Å
C1	C2	doub	1.39Å	1.36Å
O2	C2	sing	1.36Å	1.34Å
C2	C3	sing	1.47Å	1.44Å
O3	C3	doub	1.22Å	1.23Å
C3	N	sing	1.35Å	1.37Å
N	C4	sing	1.36Å	1.37Å
N1	C4	doub	1.31Å	1.32Å
C1	N1	sing	1.34Å	1.39Å
C4	C5	sing	1.48Å	1.47Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.37Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C5	C10	sing	1.41Å	1.41Å	Aromatic
C10	C11	sing	1.48Å	1.49Å
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.51Å	1.52Å
C15	C16	sing	1.47Å	1.46Å
C16	N2	trip	1.14Å	1.13Å
C17	C14	sing	1.38Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C11	C18	sing	1.39Å	1.39Å	Aromatic
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C15	H10	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C17	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N	H2	sing	0.97Å	1.00Å
O2	H1	sing	0.97Å	0.95Å
O	H	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	122.1°	120.0°
O	C	C1	116.3°	120.0°
C	O	H	109.5°	117.0°
O1	C	C1	121.6°	120.0°
C	C1	C2	122.6°	120.2°
C	C1	N1	113.0°	120.2°
C1	C2	O2	124.5°	121.0°
C1	C2	C3	119.4°	117.9°
C2	C1	N1	124.4°	119.6°
O2	C2	C3	116.1°	121.0°
C2	O2	H1	109.5°	114.0°
C2	C3	O3	125.7°	121.0°
C2	C3	N	113.9°	118.0°
O3	C3	N	120.5°	121.0°
C3	N	C4	123.7°	120.0°
C3	N	H2	118.2°	120.0°
N	C4	N1	123.1°	122.3°
N	C4	C5	118.1°	118.8°
C4	N	H2	118.1°	120.0°
C4	N1	C1	115.5°	122.1°
N1	C4	C5	118.8°	118.9°
C4	C5	C6	117.4°	120.3°
C4	C5	C10	122.5°	120.2°
C5	C6	C7	120.1°	120.0°
C6	C5	C10	120.1°	119.6°
C5	C6	H3	120.0°	120.0°
C6	C7	C8	120.3°	120.4°
C6	C7	H4	119.9°	119.8°
C7	C6	H3	120.0°	120.0°
C7	C8	C9	120.4°	120.4°
C8	C7	H4	119.9°	119.8°
C7	C8	H5	119.8°	119.8°
C8	C9	C10	120.8°	120.0°
C9	C8	H5	119.8°	119.8°
C8	C9	H6	119.6°	120.0°
C9	C10	C5	118.4°	119.6°
C9	C10	C11	117.8°	120.2°
C10	C9	H6	119.6°	120.0°
C5	C10	C11	123.8°	120.2°
C10	C11	C12	121.0°	120.2°
C10	C11	C18	121.2°	120.1°
C11	C12	C13	121.0°	119.9°
C12	C11	C18	117.8°	119.7°
C11	C12	H7	119.5°	120.0°
C12	C13	C14	121.0°	120.1°
C13	C12	H7	119.5°	120.1°
C12	C13	H8	119.5°	119.9°
C13	C14	C15	121.1°	119.9°
C13	C14	C17	118.3°	120.3°
C14	C13	H8	119.5°	119.9°
C14	C15	C16	113.2°	109.4°
C15	C14	C17	120.6°	119.8°
C14	C15	H10	108.5°	109.5°
C14	C15	H9	108.5°	109.5°
C15	C16	N2	178.7°	180.0°
C16	C15	H10	108.5°	109.4°
C16	C15	H9	108.5°	109.4°
C14	C17	C18	120.8°	120.1°
C14	C17	H11	119.6°	120.0°
C17	C18	C11	121.1°	119.8°
C18	C17	H11	119.6°	119.9°
C17	C18	H12	119.5°	120.1°
C11	C18	H12	119.5°	120.1°
H10	C15	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	179.8°	180.0°
O	C	C1	C2	171.5°	174.9°
O	C	C1	N1	8.1°	5.4°
O1	C	C1	C2	8.3°	5.1°
O1	C	C1	N1	172.1°	174.6°
O1	C	O	H	0.0°	0.0°
C	C1	C2	N1	179.5°	179.7°
C	C1	C2	O2	0.6°	0.4°
C	C1	C2	C3	179.7°	179.7°
C	C1	N1	C4	179.3°	179.7°
C1	C	O	H	179.8°	180.0°
C1	C2	O2	C3	179.8°	179.9°
C1	C2	C3	O3	180.0°	180.0°
C1	C2	C3	N	0.2°	0.1°
C2	C1	N1	C4	0.3°	0.1°
C1	C2	O2	H1	2.7°	180.0°
O2	C2	C3	O3	0.2°	0.1°
O2	C2	C3	N	180.0°	180.0°
O2	C2	C1	N1	179.9°	180.0°
C2	C3	O3	N	179.8°	179.9°
C2	C3	N	C4	0.1°	0.1°
C3	C2	C1	N1	0.1°	0.1°
C2	C3	N	H2	179.9°	180.0°
C3	C2	O2	H1	177.0°	0.1°
O3	C3	N	C4	179.7°	180.0°
O3	C3	N	H2	0.3°	0.0°
C3	N	C4	H2	180.0°	180.0°
C3	N	C4	N1	0.6°	0.1°
C3	N	C4	C5	179.7°	180.0°
N	C4	N1	C5	179.1°	180.0°
N	C4	N1	C1	0.6°	0.1°
N	C4	C5	C6	43.8°	125.5°
N	C4	C5	C10	136.8°	55.0°
N1	C4	C5	C6	135.3°	54.5°
N1	C4	C5	C10	44.1°	125.0°
N1	C4	N	H2	179.5°	180.0°
C1	N1	C4	C5	179.7°	180.0°
C4	C5	C6	C10	179.4°	179.5°
C4	C5	C6	C7	179.7°	180.0°
C4	C5	C10	C9	179.7°	179.7°
C4	C5	C10	C11	0.7°	0.2°
C4	C5	C6	H3	0.3°	0.6°
C5	C4	N	H2	0.3°	0.0°
C5	C6	C7	H3	180.0°	179.5°
C5	C6	C7	C8	0.1°	0.5°
C6	C5	C10	C9	0.3°	0.2°
C6	C5	C10	C11	179.9°	179.7°
C5	C6	C7	H4	180.0°	179.7°
C6	C7	C8	H4	180.0°	179.8°
C6	C7	C8	C9	0.1°	0.2°
C7	C6	C5	C10	0.3°	0.5°
C6	C7	C8	H5	179.9°	179.8°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	C10	0.0°	0.1°
C7	C8	C9	H6	180.0°	180.0°
C8	C7	C6	H3	179.9°	180.0°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	C5	0.2°	0.1°
C8	C9	C10	C11	179.8°	180.0°
C9	C8	C7	H4	179.9°	180.0°
C9	C10	C5	C11	179.6°	179.9°
C9	C10	C11	C12	47.8°	55.6°
C9	C10	C11	C18	131.6°	124.2°
C10	C9	C8	H5	180.0°	179.9°
C5	C10	C11	C12	132.6°	124.5°
C5	C10	C11	C18	48.0°	55.8°
C5	C10	C9	H6	179.8°	180.0°
C10	C5	C6	H3	179.7°	180.0°
C10	C11	C12	C18	179.4°	179.7°
C10	C11	C12	C13	179.7°	179.9°
C10	C11	C18	C17	179.8°	179.8°
C11	C10	C9	H6	0.2°	0.1°
C10	C11	C12	H7	0.3°	0.0°
C10	C11	C18	H12	0.2°	0.0°
C11	C12	C13	H7	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.1°
C12	C11	C18	C17	0.4°	0.5°
C11	C12	C13	H8	179.9°	180.0°
C12	C11	C18	H12	179.6°	179.7°
C12	C13	C14	H8	180.0°	179.9°
C12	C13	C14	C15	180.0°	179.9°
C12	C13	C14	C17	0.1°	0.0°
C13	C12	C11	C18	0.3°	0.2°
C13	C14	C15	C17	179.8°	179.9°
C13	C14	C15	C16	130.8°	90.0°
C13	C14	C17	C18	0.1°	0.3°
C14	C13	C12	H7	179.9°	180.0°
C13	C14	C15	H10	10.3°	150.0°
C13	C14	C15	H9	108.6°	29.9°
C13	C14	C17	H11	180.0°	180.0°
C14	C15	C16	H10	120.5°	120.0°
C14	C15	C16	H9	120.6°	120.0°
C14	C15	C16	N2	9.5°	37.0°
C15	C14	C17	C18	179.9°	179.8°
C15	C14	C13	H8	0.0°	0.0°
C14	C15	H10	H9	118.3°	120.1°
C15	C14	C17	H11	0.1°	0.1°
C16	C15	C14	C17	49.0°	90.0°
C16	C15	H10	H9	118.3°	119.9°
N2	C16	C15	H10	130.1°	83.0°
N2	C16	C15	H9	111.0°	157.0°
C14	C17	C18	H11	180.0°	179.7°
C14	C17	C18	C11	0.2°	0.6°
C17	C14	C13	H8	179.9°	180.0°
C17	C14	C15	H10	169.6°	29.9°
C17	C14	C15	H9	71.6°	150.0°
C14	C17	C18	H12	179.8°	179.7°
C17	C18	C11	H12	180.0°	179.7°
C18	C11	C12	H7	179.7°	179.7°
C11	C18	C17	H11	179.8°	179.8°
H4	C7	C8	H5	0.1°	0.0°
H4	C7	C6	H3	0.1°	0.2°
H5	C8	C9	H6	0.0°	0.0°
H7	C12	C13	H8	0.1°	0.1°
H11	C17	C18	H12	0.2°	0.0°

Release date:	2024-07-03
Definition date:	2024-05-10
Last modified:	2024-06-28
Release status:	REL
Processing site:	PDBE
Derived from:	9F9L