TQK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.47Å	1.52Å
C03	C02	doub	1.40Å	1.39Å	Aromatic
C03	C04	sing	1.38Å	1.39Å	Aromatic
C02	C18	sing	1.40Å	1.38Å	Aromatic
C04	C05	doub	1.39Å	1.39Å	Aromatic
C18	C19	sing	1.51Å	1.53Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C05	C17	sing	1.39Å	1.39Å	Aromatic
C05	N06	sing	1.40Å	1.45Å
N06	C16	sing	1.37Å	1.31Å	Aromatic
N06	C07	sing	1.37Å	1.34Å	Aromatic
C16	C15	doub	1.35Å	1.36Å	Aromatic
C09	C10	doub	1.38Å	1.38Å	Aromatic
C09	C08	sing	1.40Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C07	C08	sing	1.48Å	1.52Å
C07	N14	doub	1.31Å	1.35Å	Aromatic
C15	N14	sing	1.34Å	1.32Å	Aromatic
C08	C13	doub	1.40Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C01	O1	doub	1.21Å	1.43Å
C01	H1	sing	1.08Å	1.08Å
C03	H3	sing	1.08Å	1.08Å
C04	H4	sing	1.08Å	1.08Å
C09	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	120.0°	120.1°
C01	C02	C18	119.6°	120.1°
C02	C01	O1	119.2°	120.0°
C02	C01	H1	120.4°	120.1°
C02	C03	C04	119.8°	119.9°
C03	C02	C18	120.4°	119.8°
C02	C03	H3	120.1°	120.1°
C03	C04	C05	120.0°	120.1°
C04	C03	H3	120.1°	120.0°
C03	C04	H4	120.0°	120.0°
C02	C18	C19	119.6°	120.0°
C02	C18	C17	120.1°	119.9°
C04	C05	C17	120.2°	120.2°
C04	C05	N06	118.6°	119.9°
C05	C04	H4	120.0°	119.9°
C19	C18	C17	120.3°	120.1°
C18	C19	H13	109.5°	109.5°
C18	C19	H14	109.4°	109.5°
C18	C19	H15	109.5°	109.5°
C18	C17	C05	119.6°	120.2°
C18	C17	H12	120.2°	119.9°
C17	C05	N06	121.3°	119.9°
C05	C17	H12	120.2°	120.0°
C05	N06	C16	123.8°	126.5°
C05	N06	C07	128.3°	126.6°
C16	N06	C07	107.9°	106.9°
N06	C16	C15	108.5°	107.0°
N06	C16	H11	125.7°	126.5°
N06	C07	C08	128.6°	125.8°
N06	C07	N14	108.2°	108.2°
C16	C15	N14	107.5°	108.5°
C16	C15	H10	126.2°	125.7°
C15	C16	H11	125.8°	126.5°
C10	C09	C08	120.3°	119.8°
C09	C10	C11	119.4°	120.1°
C10	C09	H5	119.9°	120.1°
C09	C10	H6	120.3°	119.9°
C09	C08	C07	122.3°	120.1°
C09	C08	C13	120.2°	119.7°
C08	C09	H5	119.8°	120.1°
C10	C11	C12	120.3°	120.3°
C11	C10	H6	120.3°	119.9°
C10	C11	H7	119.9°	119.8°
C08	C07	N14	123.2°	125.9°
C07	C08	C13	117.4°	120.1°
C07	N14	C15	107.8°	109.4°
N14	C15	H10	126.3°	125.8°
C08	C13	C12	119.3°	119.8°
C08	C13	H9	120.3°	120.1°
C11	C12	C13	120.4°	120.1°
C12	C11	H7	119.9°	119.8°
C11	C12	H8	119.8°	119.9°
C13	C12	H8	119.8°	120.0°
C12	C13	H9	120.3°	120.1°
O1	C01	H1	120.4°	120.0°
H13	C19	H14	109.5°	109.4°
H13	C19	H15	109.5°	109.5°
H14	C19	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	C18	179.9°	179.7°
C01	C02	C03	C04	179.9°	180.0°
C01	C02	C18	C19	0.3°	0.0°
C01	C02	C18	C17	180.0°	179.7°
C02	C01	O1	H1	180.0°	179.8°
C01	C02	C03	H3	0.1°	0.1°
C02	C03	C04	H3	180.0°	179.9°
C02	C03	C04	C05	0.2°	0.0°
C03	C02	C18	C19	179.6°	179.7°
C03	C02	C18	C17	0.1°	0.6°
C03	C02	C01	O1	0.4°	0.3°
C03	C02	C01	H1	179.6°	180.0°
C02	C03	C04	H4	179.8°	180.0°
C04	C03	C02	C18	0.0°	0.3°
C03	C04	C05	H4	180.0°	180.0°
C03	C04	C05	C17	0.3°	0.1°
C03	C04	C05	N06	179.7°	180.0°
C02	C18	C19	C17	179.7°	179.7°
C02	C18	C17	C05	0.0°	0.7°
C18	C02	C01	O1	179.7°	180.0°
C18	C02	C01	H1	0.3°	0.3°
C18	C02	C03	H3	180.0°	179.8°
C02	C18	C17	H12	180.0°	179.6°
C02	C18	C19	H13	90.1°	90.0°
C02	C18	C19	H14	149.9°	150.0°
C02	C18	C19	H15	29.9°	30.0°
C04	C05	C17	C18	0.2°	0.4°
C04	C05	C17	N06	179.9°	179.9°
C04	C05	N06	C16	64.2°	123.3°
C04	C05	N06	C07	114.4°	56.7°
C05	C04	C03	H3	179.8°	180.0°
C04	C05	C17	H12	179.8°	179.9°
C19	C18	C17	C05	179.7°	179.7°
C19	C18	C17	H12	0.3°	0.0°
C18	C19	H13	H14	120.0°	120.0°
C18	C19	H13	H15	120.0°	120.0°
C18	C19	H14	H15	120.0°	120.1°
C18	C17	C05	H12	180.0°	179.7°
C18	C17	C05	N06	179.8°	179.7°
C17	C18	C19	H13	90.1°	89.7°
C17	C18	C19	H14	29.9°	30.3°
C17	C18	C19	H15	149.8°	150.3°
C17	C05	N06	C16	115.8°	56.8°
C17	C05	N06	C07	65.5°	123.2°
C17	C05	C04	H4	179.7°	179.9°
C05	N06	C16	C07	178.9°	179.9°
C05	N06	C16	C15	179.3°	179.9°
C05	N06	C07	C08	1.6°	0.0°
C05	N06	C07	N14	179.4°	179.8°
N06	C05	C04	H4	0.2°	0.0°
C05	N06	C16	H11	0.7°	0.1°
N06	C05	C17	H12	0.2°	0.0°
N06	C16	C15	H11	180.0°	180.0°
C16	N06	C07	C08	179.5°	180.0°
C16	N06	C07	N14	0.6°	0.2°
N06	C16	C15	N14	0.1°	0.0°
N06	C16	C15	H10	179.9°	179.8°
C07	N06	C16	C15	0.4°	0.2°
N06	C07	C08	C09	19.6°	160.1°
N06	C07	C08	N14	178.8°	179.7°
N06	C07	N14	C15	0.5°	0.2°
N06	C07	C08	C13	160.6°	20.2°
C07	N06	C16	H11	179.6°	179.8°
C16	C15	N14	C07	0.2°	0.1°
C16	C15	N14	H10	180.0°	179.9°
C10	C09	C08	H5	180.0°	180.0°
C09	C10	C11	H6	180.0°	179.9°
C10	C09	C08	C07	179.2°	180.0°
C10	C09	C08	C13	0.9°	0.3°
C09	C10	C11	C12	1.0°	0.0°
C09	C10	C11	H7	179.1°	180.0°
C08	C09	C10	C11	1.3°	0.1°
C09	C08	C07	C13	179.9°	179.7°
C09	C08	C07	N14	161.6°	20.2°
C09	C08	C13	C12	0.2°	0.6°
C08	C09	C10	H6	178.7°	180.0°
C09	C08	C13	H9	179.8°	179.7°
C10	C11	C12	H7	180.0°	180.0°
C10	C11	C12	C13	0.3°	0.3°
C11	C10	C09	H5	178.7°	180.0°
C10	C11	C12	H8	179.7°	180.0°
C08	C07	N14	C15	179.5°	180.0°
C07	C08	C13	C12	179.9°	179.7°
C07	C08	C09	H5	0.8°	0.0°
C07	C08	C13	H9	0.1°	0.0°
N14	C07	C08	C13	18.2°	159.5°
C07	N14	C15	H10	179.8°	180.0°
N14	C15	C16	H11	179.9°	180.0°
C08	C13	C12	C11	0.1°	0.6°
C08	C13	C12	H9	180.0°	179.7°
C13	C08	C09	H5	179.1°	179.7°
C08	C13	C12	H8	179.9°	179.7°
C11	C12	C13	H8	180.0°	179.7°
C12	C11	C10	H6	179.0°	179.9°
C11	C12	C13	H9	179.9°	179.7°
C13	C12	C11	H7	179.7°	179.6°
H3	C03	C04	H4	0.2°	0.1°
H5	C09	C10	H6	1.3°	0.1°
H6	C10	C11	H7	0.9°	0.1°
H7	C11	C12	H8	0.3°	0.1°
H8	C12	C13	H9	0.1°	0.0°
H10	C15	C16	H11	0.1°	0.2°
H13	C19	H14	H15	120.0°	120.0°

Release date:	2021-06-16
Definition date:	2021-01-12
Last modified:	2021-06-11
Release status:	REL
Processing site:	PDBE
Derived from:	7BGR