QOT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C26	O17	sing	1.43Å	1.42Å
O17	C2	sing	1.36Å	1.36Å
O8	C21	doub	1.22Å	1.23Å
C2	C1	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
O18	C14	sing	1.36Å	1.36Å
C21	C3	sing	1.48Å	1.41Å
C21	C9	sing	1.47Å	1.40Å
C3	C4	doub	1.41Å	1.40Å	Aromatic
C6	C5	doub	1.39Å	1.39Å	Aromatic
C14	C9	doub	1.40Å	1.40Å	Aromatic
C14	C13	sing	1.39Å	1.39Å	Aromatic
C9	C20	sing	1.41Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	C10	sing	1.48Å	1.39Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C20	C10	sing	1.48Å	1.39Å
C20	C11	doub	1.39Å	1.39Å	Aromatic
C10	O7	doub	1.22Å	1.23Å
C12	C11	sing	1.39Å	1.39Å	Aromatic
C12	O19	sing	1.36Å	1.36Å
O19	C17	sing	1.43Å	1.44Å
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.09Å	1.10Å
C26	H7	sing	1.09Å	1.10Å
C26	H8	sing	1.09Å	1.10Å
C26	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å
O18	H11	sing	0.97Å	0.95Å
C1	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C26	O17	C2	113.3°	117.0°
O17	C26	H7	109.5°	109.5°
O17	C26	H8	109.5°	109.5°
O17	C26	H9	109.5°	109.5°
O17	C2	C1	120.3°	120.2°
O17	C2	C3	117.9°	120.2°
O8	C21	C3	121.5°	120.4°
O8	C21	C9	119.0°	120.4°
C1	C2	C3	121.7°	119.7°
C2	C1	C6	119.6°	120.4°
C2	C1	H12	120.2°	119.8°
C2	C3	C21	122.3°	120.6°
C2	C3	C4	117.8°	119.7°
C1	C6	C5	119.7°	120.6°
C1	C6	H2	120.1°	119.7°
C6	C1	H12	120.2°	119.8°
O18	C14	C9	117.4°	120.2°
O18	C14	C13	121.6°	120.1°
C14	O18	H11	109.5°	114.0°
C3	C21	C9	119.5°	119.2°
C21	C3	C4	119.9°	119.7°
C21	C9	C14	121.2°	120.5°
C21	C9	C20	119.9°	119.7°
C3	C4	C5	120.5°	119.8°
C3	C4	C10	120.1°	119.6°
C6	C5	C4	120.6°	119.9°
C6	C5	H1	119.7°	120.0°
C5	C6	H2	120.1°	119.7°
C9	C14	C13	121.0°	119.7°
C14	C9	C20	119.0°	119.8°
C14	C13	C12	119.3°	120.3°
C14	C13	H3	120.4°	119.8°
C9	C20	C10	120.9°	119.6°
C9	C20	C11	120.2°	119.8°
C5	C4	C10	119.4°	120.6°
C4	C5	H1	119.7°	120.0°
C4	C10	C20	119.7°	119.1°
C4	C10	O7	120.5°	120.4°
C13	C12	C11	120.3°	120.5°
C13	C12	O19	121.0°	119.8°
C12	C13	H3	120.4°	119.8°
C10	C20	C11	119.0°	120.5°
C20	C10	O7	119.8°	120.5°
C20	C11	C12	120.3°	119.9°
C20	C11	H10	119.8°	120.1°
C11	C12	O19	118.7°	119.8°
C12	C11	H10	119.9°	120.0°
C12	O19	C17	112.1°	117.0°
O19	C17	H4	109.5°	109.5°
O19	C17	H5	109.4°	109.4°
O19	C17	H6	109.5°	109.5°
H4	C17	H5	109.5°	109.5°
H4	C17	H6	109.5°	109.4°
H5	C17	H6	109.5°	109.5°
H7	C26	H8	109.4°	109.4°
H7	C26	H9	109.5°	109.5°
H8	C26	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C26	O17	C2	C1	93.4°	0.0°
C26	O17	C2	C3	87.5°	179.6°
O17	C26	H7	H8	120.0°	120.0°
O17	C26	H7	H9	120.0°	120.0°
O17	C26	H8	H9	120.0°	120.0°
O17	C2	C1	C3	179.0°	179.7°
O17	C2	C1	C6	179.3°	180.0°
O17	C2	C3	C21	0.7°	0.2°
O17	C2	C3	C4	179.3°	179.7°
C2	O17	C26	H7	180.0°	180.0°
C2	O17	C26	H8	60.0°	60.0°
C2	O17	C26	H9	60.0°	59.9°
O17	C2	C1	H12	0.7°	0.3°
O8	C21	C3	C2	0.3°	13.3°
O8	C21	C3	C9	179.6°	179.5°
O8	C21	C3	C4	179.7°	166.2°
O8	C21	C9	C14	0.3°	13.3°
O8	C21	C9	C20	179.8°	166.4°
C2	C1	C6	H12	180.0°	179.7°
C1	C2	C3	C21	179.8°	179.5°
C1	C2	C3	C4	0.2°	0.1°
C2	C1	C6	C5	0.1°	0.3°
C2	C1	C6	H2	179.8°	179.7°
C3	C2	C1	C6	0.3°	0.3°
C2	C3	C21	C4	180.0°	179.5°
C2	C3	C21	C9	179.9°	166.1°
C2	C3	C4	C5	0.0°	0.2°
C2	C3	C4	C10	179.9°	180.0°
C3	C2	C1	H12	179.7°	179.9°
C1	C6	C5	H2	180.0°	180.0°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H1	180.0°	180.0°
O18	C14	C9	C21	0.1°	0.0°
O18	C14	C9	C13	179.9°	179.8°
O18	C14	C9	C20	180.0°	179.7°
O18	C14	C13	C12	179.9°	179.7°
O18	C14	C13	H3	0.1°	0.0°
C3	C21	C9	C14	180.0°	166.2°
C3	C21	C9	C20	0.2°	14.1°
C21	C3	C4	C5	180.0°	179.7°
C21	C3	C4	C10	0.1°	0.5°
C9	C21	C3	C4	0.1°	14.3°
C21	C9	C14	C20	179.9°	179.7°
C21	C9	C14	C13	180.0°	179.8°
C21	C9	C20	C10	0.1°	0.0°
C21	C9	C20	C11	179.9°	180.0°
C3	C4	C5	C6	0.1°	0.2°
C3	C4	C5	C10	179.9°	179.7°
C3	C4	C10	C20	0.2°	13.5°
C3	C4	C10	O7	179.7°	166.5°
C3	C4	C5	H1	179.9°	179.8°
C6	C5	C4	H1	180.0°	180.0°
C6	C5	C4	C10	180.0°	180.0°
C5	C6	C1	H12	179.9°	180.0°
C9	C14	C13	C12	0.1°	0.5°
C14	C9	C20	C10	179.9°	179.8°
C14	C9	C20	C11	0.1°	0.3°
C9	C14	C13	H3	180.0°	179.8°
C9	C14	O18	H11	0.0°	90.0°
C13	C14	C9	C20	0.1°	0.5°
C14	C13	C12	H3	180.0°	179.7°
C14	C13	C12	C11	0.3°	0.3°
C14	C13	C12	O19	179.8°	179.8°
C13	C14	O18	H11	179.9°	90.2°
C9	C20	C10	C4	0.1°	13.8°
C9	C20	C10	C11	180.0°	180.0°
C9	C20	C10	O7	179.8°	166.3°
C9	C20	C11	C12	0.1°	0.1°
C9	C20	C11	H10	179.9°	180.0°
C5	C4	C10	C20	179.9°	166.2°
C5	C4	C10	O7	0.2°	13.7°
C4	C5	C6	H2	180.0°	179.9°
C4	C10	C20	O7	180.0°	180.0°
C4	C10	C20	C11	179.9°	166.2°
C10	C4	C5	H1	0.0°	0.0°
C13	C12	C11	C20	0.3°	0.1°
C13	C12	C11	O19	179.5°	179.9°
C13	C12	O19	C17	111.1°	0.0°
C13	C12	C11	H10	179.7°	180.0°
C10	C20	C11	C12	179.9°	180.0°
C10	C20	C11	H10	0.1°	0.0°
C11	C20	C10	O7	0.2°	13.8°
C20	C11	C12	H10	180.0°	180.0°
C20	C11	C12	O19	179.8°	180.0°
C11	C12	O19	C17	69.4°	180.0°
C11	C12	C13	H3	179.7°	180.0°
O19	C12	C13	H3	0.2°	0.1°
C12	O19	C17	H4	180.0°	180.0°
C12	O19	C17	H5	60.0°	60.0°
C12	O19	C17	H6	60.0°	60.0°
O19	C12	C11	H10	0.2°	0.0°
O19	C17	H4	H5	120.0°	120.0°
O19	C17	H4	H6	120.0°	120.0°
O19	C17	H5	H6	120.0°	120.0°
H1	C5	C6	H2	0.0°	0.0°
H2	C6	C1	H12	0.2°	0.1°
H4	C17	H5	H6	120.0°	120.0°
H7	C26	H8	H9	120.0°	120.0°

Release date:	2023-03-08
Definition date:	2022-11-10
Last modified:	2023-03-03
Release status:	REL
Processing site:	PDBE
Derived from:	8BIH