QDT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C19	doub	1.21Å	1.20Å
O4	C19	sing	1.34Å	1.36Å
O4	C20	sing	1.45Å	1.45Å
C19	C18	sing	1.47Å	1.48Å
C13	C12	sing	1.53Å	1.55Å
C20	C21	sing	1.51Å	1.50Å
C18	C21	doub	1.40Å	1.39Å	Aromatic
C18	C17	sing	1.40Å	1.40Å	Aromatic
C21	C22	sing	1.36Å	1.39Å	Aromatic
C12	C14	sing	1.53Å	1.55Å
C12	C11	sing	1.53Å	1.51Å
C17	C16	doub	1.37Å	1.39Å	Aromatic
C11	O2	sing	1.45Å	1.45Å
C22	C15	doub	1.40Å	1.39Å	Aromatic
C16	C15	sing	1.40Å	1.40Å	Aromatic
C15	C4	sing	1.48Å	1.47Å
O2	C10	sing	1.34Å	1.33Å
O1	C10	doub	1.21Å	1.20Å
C10	C7	sing	1.51Å	1.53Å
C4	N	sing	1.37Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.35Å	Aromatic
N1	N	sing	1.40Å	1.39Å	Aromatic
N1	C5	doub	1.31Å	1.33Å	Aromatic
N	C6	sing	1.36Å	1.38Å	Aromatic
C3	C2	sing	1.40Å	1.44Å	Aromatic
C7	C5	sing	1.51Å	1.48Å
C7	C9	sing	1.53Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C5	N2	sing	1.32Å	1.38Å	Aromatic
C6	N2	doub	1.33Å	1.35Å	Aromatic
C6	C1	sing	1.41Å	1.43Å	Aromatic
C9	C8	sing	1.53Å	1.48Å
C2	C1	doub	1.38Å	1.35Å	Aromatic
C1	O	sing	1.36Å	1.38Å
O	C	sing	1.43Å	1.44Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.08Å	1.08Å
C22	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.09Å	1.10Å
C20	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å
C13	H21	sing	1.09Å	1.10Å
C13	H22	sing	1.09Å	1.10Å
C13	H23	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C19	O4	120.9°	124.9°
O3	C19	C18	131.0°	124.9°
C19	O4	C20	110.9°	109.0°
O4	C19	C18	108.2°	110.3°
O4	C20	C21	104.5°	106.4°
O4	C20	H7	110.7°	110.1°
O4	C20	H8	110.7°	110.1°
C19	C18	C21	108.0°	108.0°
C19	C18	C17	132.5°	132.4°
C13	C12	C14	110.6°	109.5°
C13	C12	C11	107.4°	109.5°
C13	C12	H17	107.8°	109.5°
C12	C13	H21	109.5°	109.5°
C12	C13	H22	109.5°	109.5°
C12	C13	H23	109.4°	109.5°
C20	C21	C18	108.3°	106.3°
C20	C21	C22	130.9°	133.2°
C21	C20	H7	110.7°	110.0°
C21	C20	H8	110.7°	110.2°
C21	C18	C17	119.5°	119.6°
C18	C21	C22	120.7°	120.5°
C18	C17	C16	119.7°	120.0°
C18	C17	H5	120.2°	120.0°
C21	C22	C15	120.5°	119.8°
C21	C22	H6	119.7°	120.1°
C14	C12	C11	114.8°	109.5°
C14	C12	H17	107.8°	109.4°
C12	C14	H18	109.5°	109.5°
C12	C14	H19	109.5°	109.5°
C12	C14	H20	109.4°	109.5°
C12	C11	O2	109.7°	109.5°
C12	C11	H15	109.4°	109.5°
C12	C11	H16	109.4°	109.5°
C11	C12	H17	108.2°	109.5°
C17	C16	C15	120.6°	120.2°
C16	C17	H5	120.1°	120.0°
C17	C16	H9	119.7°	119.9°
C11	O2	C10	118.6°	117.0°
O2	C11	H15	109.4°	109.4°
O2	C11	H16	109.4°	109.5°
C22	C15	C16	119.0°	119.9°
C22	C15	C4	118.7°	120.0°
C15	C22	H6	119.7°	120.1°
C16	C15	C4	122.2°	120.1°
C15	C16	H9	119.7°	119.9°
C15	C4	N	120.0°	119.8°
C15	C4	C3	123.4°	119.8°
O2	C10	O1	125.1°	120.0°
O2	C10	C7	110.2°	120.0°
O1	C10	C7	124.7°	120.0°
C10	C7	C5	115.8°	115.6°
C10	C7	C9	117.2°	117.5°
C10	C7	C8	116.9°	117.5°
N	C4	C3	116.5°	120.4°
C4	N	N1	126.1°	133.1°
C4	N	C6	122.6°	120.7°
C4	C3	C2	122.4°	120.0°
C4	C3	H2	118.8°	120.0°
N	N1	C5	100.1°	107.0°
N1	N	C6	111.3°	106.2°
N1	C5	C7	123.8°	125.2°
N1	C5	N2	118.1°	109.6°
N	C6	N2	109.0°	107.5°
N	C6	C1	119.9°	119.9°
C3	C2	C1	120.7°	119.6°
C3	C2	H1	119.7°	120.2°
C2	C3	H2	118.8°	119.9°
C5	C7	C9	122.3°	117.5°
C5	C7	C8	113.3°	117.5°
C7	C5	N2	118.2°	125.2°
C9	C7	C8	58.1°	60.0°
C7	C9	C8	61.0°	60.0°
C7	C9	H13	119.8°	117.5°
C7	C9	H14	119.8°	117.5°
C7	C8	C9	61.0°	60.0°
C7	C8	H3	119.8°	117.5°
C7	C8	H4	119.8°	117.5°
C5	N2	C6	101.5°	109.7°
N2	C6	C1	131.1°	132.7°
C6	C1	C2	117.9°	119.4°
C6	C1	O	116.7°	120.3°
C9	C8	H3	119.8°	117.5°
C9	C8	H4	119.8°	117.4°
C8	C9	H13	119.9°	117.5°
C8	C9	H14	119.8°	117.5°
C2	C1	O	125.4°	120.3°
C1	C2	H1	119.6°	120.2°
C1	O	C	116.5°	117.0°
O	C	H10	109.5°	109.5°
O	C	H11	109.5°	109.5°
O	C	H12	109.5°	109.4°
H3	C8	H4	109.5°	115.6°
H7	C20	H8	109.5°	110.1°
H10	C	H11	109.4°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.4°
H13	C9	H14	109.5°	115.6°
H15	C11	H16	109.5°	109.5°
H18	C14	H19	109.5°	109.5°
H18	C14	H20	109.5°	109.4°
H19	C14	H20	109.5°	109.5°
H21	C13	H22	109.4°	109.5°
H21	C13	H23	109.5°	109.5°
H22	C13	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C19	O4	C18	179.4°	180.0°
O3	C19	O4	C20	179.1°	179.9°
O3	C19	C18	C21	177.1°	180.0°
O3	C19	C18	C17	1.1°	0.0°
C19	O4	C20	C21	1.4°	0.1°
O4	C19	C18	C21	2.2°	0.0°
O4	C19	C18	C17	179.6°	180.0°
C19	O4	C20	H7	120.7°	119.2°
C19	O4	C20	H8	117.8°	119.2°
C20	O4	C19	C18	0.4°	0.1°
O4	C20	C21	H7	119.2°	119.2°
O4	C20	C21	H8	119.2°	119.3°
O4	C20	C21	C18	2.8°	0.1°
O4	C20	C21	C22	176.8°	179.4°
O4	C20	H7	H8	122.3°	121.5°
C19	C18	C21	C20	3.0°	0.0°
C19	C18	C21	C17	178.5°	180.0°
C19	C18	C21	C22	176.6°	179.4°
C19	C18	C17	C16	176.3°	179.9°
C19	C18	C17	H5	3.7°	0.3°
C13	C12	C14	C11	121.6°	120.0°
C13	C12	C14	H17	117.7°	120.0°
C13	C12	C11	H17	116.2°	120.0°
C13	C12	C11	O2	173.1°	65.0°
C13	C12	C11	H15	66.8°	175.0°
C13	C12	C11	H16	53.1°	55.0°
C13	C12	C14	H18	180.0°	60.0°
C13	C12	C14	H19	60.0°	60.0°
C13	C12	C14	H20	60.0°	180.0°
C12	C13	H21	H22	120.0°	120.0°
C12	C13	H21	H23	120.0°	120.0°
C12	C13	H22	H23	120.0°	120.0°
C20	C21	C18	C22	179.6°	179.4°
C20	C21	C18	C17	178.4°	179.9°
C20	C21	C22	C15	179.2°	180.0°
C20	C21	C22	H6	0.8°	0.1°
C21	C20	H7	H8	122.3°	121.6°
C21	C18	C17	C16	1.7°	0.0°
C18	C21	C22	C15	1.3°	0.8°
C21	C18	C17	H5	178.2°	179.8°
C18	C21	C22	H6	178.7°	179.1°
C18	C21	C20	H7	122.0°	119.3°
C18	C21	C20	H8	116.4°	119.2°
C17	C18	C21	C22	1.9°	0.5°
C18	C17	C16	H5	180.0°	179.8°
C18	C17	C16	C15	0.9°	0.2°
C18	C17	C16	H9	179.1°	179.7°
C21	C22	C15	H6	180.0°	179.9°
C21	C22	C15	C16	0.4°	0.5°
C21	C22	C15	C4	176.0°	180.0°
C22	C21	C20	H7	57.6°	61.4°
C22	C21	C20	H8	64.1°	60.1°
C14	C12	C11	H17	120.5°	120.0°
C14	C12	C11	O2	49.8°	175.0°
C14	C12	C11	H15	169.8°	55.0°
C14	C12	C11	H16	70.3°	65.0°
C12	C14	H18	H19	120.0°	120.1°
C12	C14	H18	H20	120.0°	120.0°
C12	C14	H19	H20	120.0°	120.0°
C14	C12	C13	H21	180.0°	60.0°
C14	C12	C13	H22	60.0°	180.0°
C14	C12	C13	H23	60.0°	60.0°
C12	C11	O2	H15	120.0°	120.0°
C12	C11	O2	H16	120.1°	120.0°
C12	C11	O2	C10	101.0°	180.0°
C12	C11	H15	H16	119.9°	120.0°
C11	C12	C14	H18	58.4°	60.0°
C11	C12	C14	H19	61.6°	179.9°
C11	C12	C14	H20	178.4°	59.9°
C11	C12	C13	H21	54.1°	60.0°
C11	C12	C13	H22	174.1°	60.0°
C11	C12	C13	H23	65.9°	180.0°
C17	C16	C15	C22	0.2°	0.1°
C17	C16	C15	H9	180.0°	179.9°
C17	C16	C15	C4	176.0°	179.5°
C11	O2	C10	O1	5.4°	0.0°
C11	O2	C10	C7	174.3°	180.0°
O2	C11	H15	H16	119.9°	120.0°
O2	C11	C12	H17	70.7°	55.0°
C22	C15	C16	C4	176.2°	179.4°
C22	C15	C4	N	135.4°	115.0°
C22	C15	C4	C3	49.1°	65.0°
C22	C15	C16	H9	179.8°	179.9°
C16	C15	C4	N	48.4°	64.4°
C16	C15	C4	C3	127.1°	115.6°
C15	C16	C17	H5	179.1°	180.0°
C16	C15	C22	H6	179.6°	179.4°
C15	C4	N	C3	175.8°	180.0°
C15	C4	N	N1	4.7°	0.1°
C15	C4	N	C6	176.1°	180.0°
C15	C4	C3	C2	174.3°	180.0°
C15	C4	C3	H2	5.7°	0.0°
C4	C15	C22	H6	4.1°	0.1°
C4	C15	C16	H9	4.0°	0.6°
O2	C10	O1	C7	179.7°	180.0°
O2	C10	C7	C5	54.8°	34.4°
O2	C10	C7	C9	101.6°	179.9°
O2	C10	C7	C8	167.6°	111.3°
C10	O2	C11	H15	19.1°	60.0°
C10	O2	C11	H16	139.0°	59.9°
O1	C10	C7	C5	125.5°	145.6°
O1	C10	C7	C9	78.2°	0.1°
O1	C10	C7	C8	12.1°	68.7°
C10	C7	C5	N1	9.5°	34.4°
C10	C7	C5	C9	155.0°	145.6°
C10	C7	C5	C8	139.1°	145.7°
C10	C7	C9	C8	106.2°	107.5°
C10	C7	C5	N2	171.7°	145.6°
C10	C7	C8	H3	143.6°	145.0°
C10	C7	C8	H4	3.0°	0.0°
C10	C7	C9	H13	3.5°	0.0°
C10	C7	C9	H14	144.0°	145.0°
C4	N	N1	C6	179.3°	180.0°
C4	N	N1	C5	178.9°	180.0°
N	C4	C3	C2	1.3°	0.0°
C4	N	C6	N2	179.7°	180.0°
C4	N	C6	C1	0.9°	0.0°
N	C4	C3	H2	178.7°	180.0°
C3	C4	N	N1	179.5°	179.9°
C3	C4	N	C6	0.3°	0.0°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C1	2.6°	0.0°
C4	C3	C2	H1	177.5°	179.8°
N	N1	C5	C7	179.9°	180.0°
N	N1	C5	N2	1.1°	0.0°
N1	N	C6	N2	0.4°	0.0°
N1	N	C6	C1	179.8°	180.0°
C5	N1	N	C6	0.4°	0.0°
N1	C5	C7	N2	178.8°	180.0°
N1	C5	C7	C9	164.6°	180.0°
N1	C5	C7	C8	129.6°	111.3°
N1	C5	N2	C6	1.4°	0.0°
N	C6	N2	C5	1.0°	0.0°
N	C6	N2	C1	179.3°	180.0°
N	C6	C1	C2	0.3°	0.0°
N	C6	C1	O	177.1°	179.8°
C3	C2	C1	C6	1.9°	0.0°
C3	C2	C1	H1	180.0°	179.8°
C3	C2	C1	O	175.2°	179.8°
C5	C7	C9	C8	99.1°	107.5°
C7	C5	N2	C6	179.8°	180.0°
C5	C7	C8	H3	5.0°	0.0°
C5	C7	C8	H4	135.6°	145.1°
C5	C7	C9	H13	151.2°	145.0°
C5	C7	C9	H14	10.7°	0.1°
C9	C7	C5	N2	16.6°	0.0°
C7	C9	C8	H13	109.7°	107.5°
C7	C9	C8	H14	109.7°	107.5°
C9	C7	C8	H3	109.7°	107.5°
C9	C7	C8	H4	109.7°	107.4°
C7	C9	H13	H14	144.2°	145.7°
C8	C7	C5	N2	49.2°	68.6°
C7	C8	H3	H4	144.2°	145.7°
C5	N2	C6	C1	179.7°	180.0°
N2	C6	C1	C2	179.0°	180.0°
N2	C6	C1	O	3.7°	0.3°
C6	C1	C2	O	177.1°	179.8°
C6	C1	O	C	166.5°	179.7°
C6	C1	C2	H1	178.1°	179.8°
C9	C8	H3	H4	144.2°	145.6°
C8	C9	H13	H14	144.2°	145.7°
C2	C1	O	C	16.3°	0.1°
C1	C2	C3	H2	177.5°	180.0°
O	C1	C2	H1	4.8°	0.0°
C1	O	C	H10	180.0°	180.0°
C1	O	C	H11	60.0°	59.9°
C1	O	C	H12	60.0°	60.0°
O	C	H10	H11	120.0°	120.0°
O	C	H10	H12	120.0°	120.0°
O	C	H11	H12	120.0°	119.9°
H1	C2	C3	H2	2.5°	0.2°
H3	C8	C9	H13	140.5°	145.0°
H3	C8	C9	H14	0.0°	0.0°
H4	C8	C9	H13	0.0°	0.0°
H4	C8	C9	H14	140.6°	145.0°
H5	C17	C16	H9	0.9°	0.1°
H10	C	H11	H12	120.0°	120.0°
H15	C11	C12	H17	49.3°	65.0°
H16	C11	C12	H17	169.3°	175.0°
H17	C12	C14	H18	62.3°	180.0°
H17	C12	C14	H19	177.7°	60.0°
H17	C12	C14	H20	57.7°	60.0°
H17	C12	C13	H21	62.3°	180.0°
H17	C12	C13	H22	57.6°	60.0°
H17	C12	C13	H23	177.6°	60.0°
H18	C14	H19	H20	120.0°	120.0°
H21	C13	H22	H23	120.0°	120.0°

Release date:	2020-09-23
Definition date:	2020-06-08
Last modified:	2020-09-18
Release status:	REL
Processing site:	PDBE
Derived from:	6ZBA