A1EAC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C13	doub	1.21Å	1.24Å
O3	C13	sing	1.34Å	1.24Å
C13	C12	sing	1.51Å	1.52Å
C12	N2	sing	1.47Å	1.44Å
N2	C11	sing	1.35Å	1.33Å
O1	C11	doub	1.22Å	1.23Å
C11	C10	sing	1.47Å	1.50Å
C1	O6	sing	1.43Å	1.42Å
C10	N1	doub	1.34Å	1.34Å	Aromatic
C10	C9	sing	1.39Å	1.42Å	Aromatic
N1	C2	sing	1.31Å	1.33Å	Aromatic
O4	C9	sing	1.35Å	1.34Å
C9	C8	doub	1.41Å	1.42Å	Aromatic
C2	O6	sing	1.36Å	1.34Å
C2	C3	doub	1.41Å	1.43Å	Aromatic
C8	C3	sing	1.42Å	1.41Å	Aromatic
C8	C7	sing	1.40Å	1.41Å	Aromatic
C3	C4	sing	1.40Å	1.41Å	Aromatic
C16	C15	doub	1.36Å	1.35Å	Aromatic
C16	C17	sing	1.41Å	1.40Å	Aromatic
C7	C6	doub	1.36Å	1.36Å	Aromatic
C15	C14	sing	1.40Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.36Å	Aromatic
C41	C17	doub	1.41Å	1.41Å	Aromatic
C41	C40	sing	1.36Å	1.35Å	Aromatic
C17	C18	sing	1.42Å	1.42Å	Aromatic
C6	C5	sing	1.40Å	1.39Å	Aromatic
C5	O5	sing	1.36Å	1.39Å
C40	C39	doub	1.39Å	1.40Å	Aromatic
C14	O5	sing	1.36Å	1.39Å
C14	C19	doub	1.37Å	1.36Å	Aromatic
C18	C19	sing	1.41Å	1.42Å	Aromatic
C18	C38	doub	1.41Å	1.41Å	Aromatic
C39	C38	sing	1.36Å	1.35Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
C38	H9	sing	1.08Å	1.08Å
C39	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å
C40	H12	sing	1.08Å	1.08Å
C41	H13	sing	1.08Å	1.08Å
C6	H14	sing	1.08Å	1.08Å
C7	H15	sing	1.08Å	1.08Å
N2	H16	sing	0.97Å	1.00Å
O3	H17	sing	0.97Å	0.95Å
O4	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C13	O3	125.8°	120.0°
O2	C13	C12	117.3°	120.0°
O3	C13	C12	116.9°	120.0°
C13	O3	H17	109.5°	117.1°
C13	C12	N2	112.8°	109.5°
C13	C12	H4	108.7°	109.5°
C13	C12	H5	108.6°	109.5°
C12	N2	C11	121.3°	120.0°
N2	C12	H4	108.6°	109.5°
N2	C12	H5	108.6°	109.4°
C12	N2	H16	119.3°	120.0°
N2	C11	O1	124.1°	120.0°
N2	C11	C10	114.9°	120.0°
C11	N2	H16	119.4°	120.0°
O1	C11	C10	120.9°	120.0°
C11	C10	N1	116.9°	119.3°
C11	C10	C9	121.5°	119.3°
C1	O6	C2	117.6°	117.0°
O6	C1	H1	109.5°	109.5°
O6	C1	H2	109.4°	109.5°
O6	C1	H3	109.5°	109.5°
N1	C10	C9	121.6°	121.4°
C10	N1	C2	119.9°	122.6°
C10	C9	O4	123.3°	120.8°
C10	C9	C8	119.4°	118.5°
N1	C2	O6	120.0°	119.8°
N1	C2	C3	123.0°	120.3°
O4	C9	C8	117.3°	120.7°
C9	O4	H18	109.5°	114.0°
C9	C8	C3	118.0°	118.3°
C9	C8	C7	122.8°	121.9°
O6	C2	C3	117.0°	119.8°
C2	C3	C8	118.1°	118.9°
C2	C3	C4	123.0°	121.7°
C3	C8	C7	119.3°	119.8°
C8	C3	C4	118.9°	119.4°
C8	C7	C6	120.8°	119.7°
C8	C7	H15	119.6°	120.1°
C3	C4	C5	119.9°	119.4°
C3	C4	H11	120.1°	120.2°
C15	C16	C17	120.9°	119.7°
C16	C15	C14	120.3°	120.9°
C16	C15	H6	119.9°	119.5°
C15	C16	H7	119.5°	120.2°
C16	C17	C41	122.2°	121.2°
C16	C17	C18	118.7°	119.4°
C17	C16	H7	119.6°	120.1°
C7	C6	C5	119.7°	120.8°
C7	C6	H14	120.2°	119.6°
C6	C7	H15	119.6°	120.1°
C15	C14	O5	119.3°	119.6°
C15	C14	C19	121.2°	120.9°
C14	C15	H6	119.9°	119.5°
C4	C5	C6	121.4°	120.7°
C4	C5	O5	124.0°	119.6°
C5	C4	H11	120.0°	120.3°
C17	C41	C40	120.4°	119.7°
C41	C17	C18	119.1°	119.3°
C17	C41	H13	119.8°	120.1°
C41	C40	C39	120.6°	121.0°
C41	C40	H12	119.7°	119.5°
C40	C41	H13	119.8°	120.2°
C17	C18	C19	119.2°	119.4°
C17	C18	C38	118.5°	119.4°
C6	C5	O5	114.5°	119.6°
C5	C6	H14	120.1°	119.6°
C5	O5	C14	124.0°	118.0°
C40	C39	C38	120.7°	121.0°
C40	C39	H10	119.6°	119.6°
C39	C40	H12	119.7°	119.5°
O5	C14	C19	119.5°	119.5°
C14	C19	C18	119.7°	119.6°
C14	C19	H8	120.2°	120.3°
C19	C18	C38	122.3°	121.2°
C18	C19	H8	120.2°	120.2°
C18	C38	C39	120.6°	119.7°
C18	C38	H9	119.7°	120.2°
C39	C38	H9	119.7°	120.1°
C38	C39	H10	119.6°	119.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C12	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C13	O3	C12	179.6°	179.9°
O2	C13	C12	N2	19.0°	0.0°
O2	C13	C12	H4	101.5°	120.0°
O2	C13	C12	H5	139.4°	120.0°
O2	C13	O3	H17	0.0°	0.0°
O3	C13	C12	N2	161.4°	180.0°
O3	C13	C12	H4	78.1°	59.9°
O3	C13	C12	H5	40.9°	60.1°
C13	C12	N2	H4	120.5°	120.0°
C13	C12	N2	H5	120.5°	120.0°
C13	C12	N2	C11	88.2°	179.9°
C13	C12	H4	H5	118.5°	120.0°
C13	C12	N2	H16	91.9°	0.0°
C12	C13	O3	H17	179.6°	179.9°
C12	N2	C11	H16	180.0°	180.0°
C12	N2	C11	O1	26.9°	0.0°
C12	N2	C11	C10	150.5°	180.0°
N2	C12	H4	H5	118.5°	120.0°
N2	C11	O1	C10	177.2°	179.9°
N2	C11	C10	N1	3.6°	0.0°
N2	C11	C10	C9	177.8°	179.8°
C11	N2	C12	H4	151.3°	60.0°
C11	N2	C12	H5	32.3°	60.0°
O1	C11	C10	N1	173.9°	179.9°
O1	C11	C10	C9	4.7°	0.3°
O1	C11	N2	H16	153.1°	180.0°
C11	C10	N1	C9	178.6°	179.8°
C11	C10	N1	C2	179.0°	179.7°
C11	C10	C9	O4	1.2°	0.2°
C11	C10	C9	C8	179.1°	179.7°
C10	C11	N2	H16	29.5°	0.1°
C1	O6	C2	N1	56.1°	0.1°
C1	O6	C2	C3	124.0°	180.0°
O6	C1	H1	H2	120.0°	120.0°
O6	C1	H1	H3	120.0°	120.0°
O6	C1	H2	H3	120.0°	120.0°
N1	C10	C9	O4	179.7°	180.0°
N1	C10	C9	C8	0.5°	0.1°
C10	N1	C2	O6	179.9°	180.0°
C10	N1	C2	C3	0.2°	0.1°
C9	C10	N1	C2	0.4°	0.1°
C10	C9	O4	C8	179.8°	180.0°
C10	C9	C8	C3	0.4°	0.0°
C10	C9	C8	C7	179.7°	179.9°
C10	C9	O4	H18	2.9°	89.9°
N1	C2	O6	C3	179.9°	179.9°
N1	C2	C3	C8	0.1°	0.0°
N1	C2	C3	C4	179.0°	179.9°
O4	C9	C8	C3	179.8°	180.0°
O4	C9	C8	C7	0.1°	0.0°
C9	C8	C3	C2	0.2°	0.0°
C9	C8	C3	C7	179.9°	179.9°
C9	C8	C3	C4	178.9°	180.0°
C9	C8	C7	C6	180.0°	179.9°
C9	C8	C7	H15	0.0°	0.0°
C8	C9	O4	H18	177.4°	90.0°
O6	C2	C3	C8	180.0°	180.0°
O6	C2	C3	C4	0.9°	0.0°
C2	O6	C1	H1	180.0°	180.0°
C2	O6	C1	H2	60.0°	60.0°
C2	O6	C1	H3	60.0°	60.0°
C2	C3	C8	C4	179.1°	179.9°
C2	C3	C8	C7	179.9°	180.0°
C2	C3	C4	C5	178.2°	180.0°
C2	C3	C4	H11	1.8°	0.0°
C3	C8	C7	C6	0.1°	0.1°
C8	C3	C4	C5	2.7°	0.0°
C8	C3	C4	H11	177.3°	180.0°
C3	C8	C7	H15	179.8°	179.9°
C7	C8	C3	C4	0.9°	0.1°
C8	C7	C6	H15	180.0°	180.0°
C8	C7	C6	C5	0.5°	0.1°
C8	C7	C6	H14	179.5°	180.0°
C3	C4	C5	H11	180.0°	180.0°
C3	C4	C5	C6	3.4°	0.0°
C3	C4	C5	O5	179.9°	180.0°
C15	C16	C17	H7	180.0°	180.0°
C16	C15	C14	H6	180.0°	179.9°
C15	C16	C17	C41	179.9°	180.0°
C15	C16	C17	C18	0.8°	0.0°
C16	C15	C14	O5	179.6°	180.0°
C16	C15	C14	C19	0.7°	0.3°
C17	C16	C15	C14	0.9°	0.1°
C16	C17	C41	C18	179.3°	179.9°
C16	C17	C41	C40	179.7°	180.0°
C16	C17	C18	C19	0.4°	0.3°
C16	C17	C18	C38	179.5°	180.0°
C17	C16	C15	H6	179.1°	180.0°
C16	C17	C41	H13	0.3°	0.0°
C7	C6	C5	C4	2.3°	0.0°
C7	C6	C5	H14	180.0°	179.9°
C7	C6	C5	O5	179.3°	179.9°
C15	C14	O5	C5	7.6°	1.1°
C15	C14	O5	C19	179.8°	179.7°
C15	C14	C19	C18	0.3°	0.6°
C14	C15	C16	H7	179.1°	179.9°
C15	C14	C19	H8	179.7°	179.7°
C4	C5	C6	O5	177.0°	180.0°
C4	C5	O5	C14	55.2°	90.5°
C4	C5	C6	H14	177.6°	179.9°
C17	C41	C40	H13	180.0°	180.0°
C17	C41	C40	C39	0.4°	0.0°
C41	C17	C18	C19	179.7°	179.8°
C41	C17	C18	C38	0.3°	0.1°
C41	C17	C16	H7	0.0°	0.0°
C17	C41	C40	H12	179.6°	179.9°
C40	C41	C17	C18	0.5°	0.1°
C41	C40	C39	H12	180.0°	180.0°
C41	C40	C39	C38	0.2°	0.0°
C41	C40	C39	H10	179.8°	180.0°
C17	C18	C19	C14	0.2°	0.5°
C17	C18	C19	C38	180.0°	179.7°
C17	C18	C38	C39	0.0°	0.0°
C18	C17	C16	H7	179.2°	180.0°
C17	C18	C19	H8	179.8°	179.7°
C17	C18	C38	H9	180.0°	180.0°
C18	C17	C41	H13	179.5°	180.0°
C6	C5	O5	C14	128.0°	89.4°
C6	C5	C4	H11	176.6°	180.0°
C5	C6	C7	H15	179.5°	179.9°
C5	O5	C14	C19	172.6°	179.2°
O5	C5	C4	H11	0.1°	0.0°
O5	C5	C6	H14	0.7°	0.0°
C40	C39	C38	C18	0.0°	0.0°
C40	C39	C38	H10	180.0°	180.0°
C40	C39	C38	H9	180.0°	180.0°
C39	C40	C41	H13	179.6°	180.0°
O5	C14	C19	C18	179.9°	179.8°
O5	C14	C15	H6	0.4°	0.1°
O5	C14	C19	H8	0.1°	0.1°
C14	C19	C18	H8	180.0°	179.7°
C14	C19	C18	C38	179.8°	179.7°
C19	C14	C15	H6	179.4°	179.7°
C19	C18	C38	C39	179.9°	179.7°
C19	C18	C38	H9	0.0°	0.2°
C18	C38	C39	H9	180.0°	180.0°
C38	C18	C19	H8	0.2°	0.0°
C18	C38	C39	H10	180.0°	180.0°
C38	C39	C40	H12	179.8°	180.0°
H1	C1	H2	H3	120.0°	120.0°
H4	C12	N2	H16	28.7°	120.0°
H5	C12	N2	H16	147.7°	120.0°
H6	C15	C16	H7	0.9°	0.0°
H9	C38	C39	H10	0.0°	0.1°
H10	C39	C40	H12	0.2°	0.0°
H12	C40	C41	H13	0.4°	0.0°
H14	C6	C7	H15	0.5°	0.0°

Release date:	2025-07-02
Definition date:	2024-08-01
Last modified:	2025-06-27
Release status:	REL
Processing site:	PDBC
Derived from:	9IX5