A1D8N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O18	C2	sing	1.36Å	1.37Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.38Å	Aromatic
O9	C6	sing	1.35Å	1.38Å
O9	C8	sing	1.34Å	1.38Å
C2	C3	sing	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.40Å	1.38Å	Aromatic
O10	C8	doub	1.22Å	1.21Å
C8	C7	sing	1.47Å	1.47Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C5	C7	sing	1.48Å	1.46Å
C5	C4	sing	1.39Å	1.39Å	Aromatic
C7	C11	doub	1.37Å	1.34Å
C11	C12	sing	1.47Å	1.46Å
C12	C17	doub	1.40Å	1.40Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C22	O21	sing	1.43Å	1.42Å
C16	O21	sing	1.36Å	1.36Å
C16	C15	doub	1.40Å	1.41Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C15	O19	sing	1.36Å	1.37Å
O19	C20	sing	1.43Å	1.43Å
C1	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
O18	H8	sing	0.97Å	0.95Å
C20	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.09Å	1.10Å
C20	H11	sing	1.09Å	1.10Å
C22	H12	sing	1.09Å	1.10Å
C22	H13	sing	1.09Å	1.10Å
C22	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O18	C2	C1	119.3°	119.7°
O18	C2	C3	120.1°	119.8°
C2	O18	H8	109.5°	114.0°
C2	C1	C6	117.6°	120.1°
C1	C2	C3	120.6°	120.5°
C2	C1	H1	121.2°	119.9°
C1	C6	O9	125.1°	131.3°
C1	C6	C5	123.3°	119.0°
C6	C1	H1	121.2°	119.9°
C6	O9	C8	108.3°	112.2°
O9	C6	C5	111.6°	109.7°
O9	C8	O10	120.0°	126.2°
O9	C8	C7	108.4°	107.6°
C2	C3	C4	120.2°	119.9°
C2	C3	H3	119.9°	120.0°
C6	C5	C7	106.7°	106.2°
C6	C5	C4	118.2°	120.6°
O10	C8	C7	131.6°	126.2°
C8	C7	C5	104.9°	104.3°
C8	C7	C11	112.2°	127.8°
C3	C4	C5	120.0°	119.8°
C3	C4	H2	120.0°	120.1°
C4	C3	H3	119.9°	120.1°
C7	C5	C4	135.1°	133.2°
C5	C7	C11	142.8°	127.8°
C5	C4	H2	120.0°	120.1°
C7	C11	C12	131.1°	120.0°
C7	C11	H4	114.5°	120.0°
C11	C12	C17	121.2°	120.1°
C11	C12	C13	119.8°	120.1°
C12	C11	H4	114.4°	120.0°
C17	C12	C13	118.8°	119.8°
C12	C17	C16	120.4°	119.8°
C12	C17	H7	119.8°	120.1°
C12	C13	C14	121.4°	120.0°
C12	C13	H5	119.3°	120.0°
C17	C16	O21	124.6°	120.0°
C17	C16	C15	119.7°	120.0°
C16	C17	H7	119.8°	120.1°
C13	C14	C15	119.5°	120.2°
C14	C13	H5	119.3°	120.0°
C13	C14	H6	120.2°	119.9°
C22	O21	C16	117.6°	117.0°
O21	C22	H12	109.5°	109.5°
O21	C22	H13	109.5°	109.5°
O21	C22	H14	109.5°	109.4°
O21	C16	C15	115.6°	120.0°
C16	C15	C14	120.1°	120.2°
C16	C15	O19	115.3°	119.9°
C14	C15	O19	124.6°	119.9°
C15	C14	H6	120.3°	119.9°
C15	O19	C20	117.5°	117.0°
O19	C20	H9	109.5°	109.5°
O19	C20	H10	109.5°	109.5°
O19	C20	H11	109.5°	109.5°
H9	C20	H10	109.5°	109.5°
H9	C20	H11	109.5°	109.5°
H10	C20	H11	109.4°	109.5°
H12	C22	H13	109.5°	109.5°
H12	C22	H14	109.4°	109.4°
H13	C22	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O18	C2	C1	C3	179.7°	180.0°
O18	C2	C1	C6	179.5°	180.0°
O18	C2	C3	C4	179.5°	180.0°
O18	C2	C1	H1	0.5°	0.0°
O18	C2	C3	H3	0.5°	0.0°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	O9	180.0°	179.7°
C2	C1	C6	C5	0.0°	0.0°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C1	C2	O18	H8	180.0°	90.1°
C1	C6	O9	C5	180.0°	179.7°
C1	C6	O9	C8	179.9°	179.8°
C6	C1	C2	C3	0.2°	0.0°
C1	C6	C5	C7	179.9°	180.0°
C1	C6	C5	C4	0.2°	0.0°
C6	O9	C8	O10	180.0°	179.9°
C6	O9	C8	C7	0.0°	0.2°
O9	C6	C5	C7	0.1°	0.2°
O9	C6	C5	C4	179.9°	179.8°
O9	C6	C1	H1	0.0°	0.2°
C8	O9	C6	C5	0.0°	0.0°
O9	C8	O10	C7	180.0°	179.9°
O9	C8	C7	C5	0.1°	0.3°
O9	C8	C7	C11	177.7°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C1	H1	179.8°	179.9°
C2	C3	C4	H2	180.0°	180.0°
C3	C2	O18	H8	0.3°	89.9°
C6	C5	C7	C8	0.1°	0.3°
C6	C5	C4	C3	0.1°	0.0°
C6	C5	C7	C4	180.0°	180.0°
C6	C5	C7	C11	176.6°	180.0°
C5	C6	C1	H1	180.0°	179.9°
C6	C5	C4	H2	179.8°	180.0°
O10	C8	C7	C5	179.9°	179.8°
O10	C8	C7	C11	2.2°	0.1°
C8	C7	C5	C11	176.7°	179.7°
C8	C7	C5	C4	179.8°	179.7°
C8	C7	C11	C12	172.2°	170.1°
C8	C7	C11	H4	7.8°	9.8°
C3	C4	C5	C7	179.9°	180.0°
C3	C4	C5	H2	180.0°	180.0°
C5	C7	C11	C12	4.4°	10.3°
C7	C5	C4	H2	0.1°	0.1°
C5	C7	C11	H4	175.6°	169.8°
C4	C5	C7	C11	3.5°	0.1°
C5	C4	C3	H3	180.0°	179.9°
C7	C11	C12	H4	180.0°	179.9°
C7	C11	C12	C17	31.8°	42.9°
C7	C11	C12	C13	152.4°	137.3°
C11	C12	C17	C13	175.9°	179.8°
C11	C12	C17	C16	174.5°	179.8°
C11	C12	C13	C14	174.6°	180.0°
C11	C12	C13	H5	5.4°	0.0°
C11	C12	C17	H7	5.5°	0.0°
C12	C17	C16	H7	180.0°	179.8°
C17	C12	C13	C14	1.3°	0.2°
C12	C17	C16	O21	179.4°	179.7°
C12	C17	C16	C15	0.2°	0.4°
C17	C12	C11	H4	148.2°	137.0°
C17	C12	C13	H5	178.7°	179.7°
C13	C12	C17	C16	1.4°	0.4°
C12	C13	C14	H5	180.0°	179.9°
C12	C13	C14	C15	0.2°	0.1°
C13	C12	C11	H4	27.6°	42.8°
C12	C13	C14	H6	179.8°	180.0°
C13	C12	C17	H7	178.6°	179.7°
C17	C16	O21	C22	0.4°	5.2°
C17	C16	O21	C15	179.6°	179.8°
C17	C16	C15	C14	1.0°	0.2°
C17	C16	C15	O19	177.6°	179.8°
C13	C14	C15	C16	1.0°	0.1°
C13	C14	C15	H6	180.0°	179.9°
C13	C14	C15	O19	177.4°	180.0°
C22	O21	C16	C15	179.3°	175.0°
O21	C22	H12	H13	120.0°	120.1°
O21	C22	H12	H14	120.0°	119.9°
O21	C22	H13	H14	120.0°	120.0°
O21	C16	C15	C14	179.4°	180.0°
O21	C16	C15	O19	2.1°	0.1°
O21	C16	C17	H7	0.6°	0.1°
C16	O21	C22	H12	180.0°	175.6°
C16	O21	C22	H13	60.0°	64.4°
C16	O21	C22	H14	60.0°	55.7°
C16	C15	C14	O19	178.4°	180.0°
C16	C15	O19	C20	177.0°	180.0°
C16	C15	C14	H6	179.0°	180.0°
C15	C16	C17	H7	179.7°	179.7°
C14	C15	O19	C20	1.5°	0.1°
C15	C14	C13	H5	179.9°	180.0°
O19	C15	C14	H6	2.6°	0.1°
C15	O19	C20	H9	180.0°	180.0°
C15	O19	C20	H10	60.0°	60.0°
C15	O19	C20	H11	60.0°	60.0°
O19	C20	H9	H10	120.0°	120.0°
O19	C20	H9	H11	120.0°	120.0°
O19	C20	H10	H11	120.0°	120.0°
H2	C4	C3	H3	0.0°	0.0°
H5	C13	C14	H6	0.1°	0.1°
H9	C20	H10	H11	120.0°	120.0°
H12	C22	H13	H14	120.0°	119.9°

Release date:	2025-02-12
Definition date:	2024-06-05
Last modified:	2025-08-22
Release status:	REL
Processing site:	PDBC
Derived from:	8ZQ1