MKQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	doub	1.38Å	1.41Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.39Å	1.41Å	Aromatic
C20	C21	doub	1.38Å	1.40Å	Aromatic
O4	S2	doub	1.42Å	1.55Å
C17	C7	sing	1.48Å	1.50Å
C17	C22	doub	1.39Å	1.41Å	Aromatic
C21	C22	sing	1.38Å	1.41Å	Aromatic
C6	C7	doub	1.39Å	1.42Å	Aromatic
C6	C5	sing	1.38Å	1.41Å	Aromatic
O3	S2	doub	1.42Å	1.56Å
S2	C5	sing	1.76Å	1.81Å
S2	N1	sing	1.66Å	1.77Å
C7	C8	sing	1.39Å	1.40Å	Aromatic
C5	C10	doub	1.38Å	1.41Å	Aromatic
C8	C9	doub	1.39Å	1.40Å	Aromatic
C10	C9	sing	1.39Å	1.41Å	Aromatic
C9	C11	sing	1.48Å	1.48Å
C12	C11	doub	1.39Å	1.43Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.39Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.41Å	Aromatic
C16	C15	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.42Å	Aromatic
C22	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C21	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C18	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C6	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
N1	H13	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
C19	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C19	C20	120.9°	120.1°
C19	C18	C17	120.3°	119.9°
C19	C18	H6	119.8°	120.0°
C18	C19	H15	119.5°	120.0°
C19	C20	C21	119.6°	120.3°
C19	C20	H2	120.2°	119.9°
C20	C19	H15	119.6°	119.9°
C18	C17	C7	121.6°	120.1°
C18	C17	C22	118.1°	119.8°
C17	C18	H6	119.9°	120.1°
C20	C21	C22	120.0°	120.1°
C21	C20	H2	120.2°	119.9°
C20	C21	H3	120.0°	119.9°
O4	S2	O3	104.0°	123.2°
O4	S2	C5	115.9°	106.4°
O4	S2	N1	112.7°	106.4°
C7	C17	C22	120.3°	120.1°
C17	C7	C6	124.0°	120.1°
C17	C7	C8	118.1°	120.1°
C17	C22	C21	121.1°	119.9°
C17	C22	H1	119.5°	120.0°
C21	C22	H1	119.4°	120.1°
C22	C21	H3	120.0°	120.0°
C7	C6	C5	119.5°	120.2°
C6	C7	C8	118.0°	119.9°
C7	C6	H11	120.3°	119.9°
C6	C5	S2	118.7°	119.9°
C6	C5	C10	121.8°	120.3°
C5	C6	H11	120.3°	119.9°
O3	S2	C5	104.5°	106.4°
O3	S2	N1	114.5°	106.4°
C5	S2	N1	105.3°	107.2°
S2	C5	C10	119.5°	119.8°
S2	N1	H13	109.5°	120.0°
S2	N1	H14	109.5°	120.0°
C7	C8	C9	122.9°	119.7°
C7	C8	H10	118.6°	120.1°
C5	C10	C9	118.3°	120.1°
C5	C10	H12	120.8°	120.0°
C8	C9	C10	119.5°	119.9°
C8	C9	C11	117.9°	120.0°
C9	C8	H10	118.6°	120.1°
C10	C9	C11	122.4°	120.1°
C9	C10	H12	120.9°	119.9°
C9	C11	C12	116.4°	120.2°
C9	C11	C16	121.3°	120.1°
C11	C12	C13	120.5°	119.9°
C12	C11	C16	122.2°	119.8°
C11	C12	H9	119.8°	120.1°
C12	C13	C14	117.4°	120.1°
C12	C13	H5	121.3°	119.9°
C13	C12	H9	119.8°	120.0°
C11	C16	C15	116.4°	119.9°
C11	C16	H4	121.8°	120.1°
C13	C14	C15	122.2°	120.2°
C14	C13	H5	121.3°	119.9°
C13	C14	H7	118.9°	119.9°
C16	C15	C14	121.4°	120.1°
C15	C16	H4	121.8°	120.0°
C16	C15	H8	119.3°	120.0°
C15	C14	H7	118.9°	119.9°
C14	C15	H8	119.3°	120.0°
H13	N1	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C19	C20	H15	180.0°	179.8°
C19	C18	C17	H6	180.0°	180.0°
C18	C19	C20	C21	1.1°	0.2°
C19	C18	C17	C7	179.9°	180.0°
C19	C18	C17	C22	0.3°	0.0°
C18	C19	C20	H2	178.9°	179.8°
C20	C19	C18	C17	0.8°	0.2°
C19	C20	C21	H2	180.0°	180.0°
C19	C20	C21	C22	1.0°	0.0°
C19	C20	C21	H3	179.0°	179.9°
C20	C19	C18	H6	179.2°	179.8°
C18	C17	C7	C22	179.7°	180.0°
C18	C17	C22	C21	0.2°	0.3°
C18	C17	C7	C6	41.7°	0.0°
C18	C17	C7	C8	138.5°	180.0°
C18	C17	C22	H1	179.8°	180.0°
C17	C18	C19	H15	179.2°	180.0°
C20	C21	C22	C17	0.6°	0.3°
C20	C21	C22	H3	180.0°	179.9°
C20	C21	C22	H1	179.4°	180.0°
C21	C20	C19	H15	178.9°	180.0°
O4	S2	C5	C6	67.5°	156.5°
O4	S2	O3	C5	121.9°	122.9°
O4	S2	O3	N1	123.4°	123.0°
O4	S2	C5	N1	125.3°	113.6°
O4	S2	C5	C10	115.8°	23.8°
O4	S2	N1	H13	180.0°	126.4°
O4	S2	N1	H14	60.0°	53.5°
C7	C17	C22	C21	180.0°	179.8°
C17	C7	C6	C8	179.8°	179.9°
C17	C7	C6	C5	177.6°	180.0°
C17	C7	C8	C9	179.0°	180.0°
C7	C17	C22	H1	0.1°	0.0°
C7	C17	C18	H6	0.1°	0.0°
C17	C7	C8	H10	1.0°	0.1°
C17	C7	C6	H11	2.4°	0.0°
C17	C22	C21	H1	180.0°	179.7°
C22	C17	C7	C6	138.6°	180.0°
C22	C17	C7	C8	41.2°	0.1°
C17	C22	C21	H3	179.4°	179.8°
C22	C17	C18	H6	179.7°	180.0°
C22	C21	C20	H2	179.0°	180.0°
C7	C6	C5	H11	180.0°	179.9°
C7	C6	C5	S2	179.8°	180.0°
C7	C6	C5	C10	3.2°	0.4°
C6	C7	C8	C9	0.8°	0.1°
C6	C7	C8	H10	179.2°	179.9°
C6	C5	S2	O3	46.3°	23.5°
C6	C5	S2	C10	176.7°	179.7°
C6	C5	S2	N1	167.3°	90.0°
C5	C6	C7	C8	2.6°	0.1°
C6	C5	C10	C9	0.4°	0.6°
C6	C5	C10	H12	179.6°	179.9°
O3	S2	C5	N1	120.9°	113.5°
O3	S2	C5	C10	130.4°	156.8°
O3	S2	N1	H13	61.4°	6.5°
O3	S2	N1	H14	178.6°	173.5°
S2	C5	C10	C9	177.0°	179.7°
S2	C5	C6	H11	0.1°	0.0°
S2	C5	C10	H12	3.0°	0.3°
C5	S2	N1	H13	52.8°	120.0°
C5	S2	N1	H14	67.2°	60.0°
N1	S2	C5	C10	9.4°	89.7°
S2	N1	H13	H14	120.0°	180.0°
C7	C8	C9	H10	180.0°	179.9°
C7	C8	C9	C10	3.6°	0.3°
C7	C8	C9	C11	178.9°	180.0°
C8	C7	C6	H11	177.4°	180.0°
C5	C10	C9	C8	3.0°	0.6°
C5	C10	C9	H12	180.0°	179.5°
C5	C10	C9	C11	178.0°	179.7°
C10	C5	C6	H11	176.8°	179.7°
C8	C9	C10	C11	175.0°	179.7°
C8	C9	C11	C12	41.7°	0.0°
C8	C9	C11	C16	140.5°	179.9°
C8	C9	C10	H12	177.1°	179.9°
C10	C9	C11	C12	133.4°	179.7°
C10	C9	C11	C16	44.4°	0.2°
C10	C9	C8	H10	176.4°	179.8°
C9	C11	C12	C16	177.8°	179.9°
C9	C11	C12	C13	178.6°	179.5°
C9	C11	C16	C15	178.5°	180.0°
C9	C11	C16	H4	1.5°	0.2°
C9	C11	C12	H9	1.4°	0.1°
C11	C9	C8	H10	1.1°	0.1°
C11	C9	C10	H12	2.0°	0.2°
C11	C12	C13	H9	180.0°	179.4°
C11	C12	C13	C14	0.2°	0.8°
C12	C11	C16	C15	0.8°	0.1°
C12	C11	C16	H4	179.2°	179.7°
C11	C12	C13	H5	179.8°	179.7°
C13	C12	C11	C16	0.9°	0.6°
C12	C13	C14	H5	180.0°	179.5°
C12	C13	C14	C15	0.4°	0.5°
C12	C13	C14	H7	179.6°	180.0°
C11	C16	C15	H4	180.0°	179.8°
C11	C16	C15	C14	0.1°	0.2°
C11	C16	C15	H8	179.9°	179.7°
C16	C11	C12	H9	179.1°	180.0°
C13	C14	C15	C16	0.5°	0.0°
C13	C14	C15	H7	180.0°	179.5°
C13	C14	C15	H8	179.5°	179.9°
C14	C13	C12	H9	179.8°	179.8°
C16	C15	C14	H8	180.0°	180.0°
C16	C15	C14	H7	179.5°	179.5°
C14	C15	C16	H4	179.8°	180.0°
C15	C14	C13	H5	179.6°	180.0°
H1	C22	C21	H3	0.6°	0.1°
H2	C20	C21	H3	1.0°	0.1°
H2	C20	C19	H15	1.1°	0.0°
H4	C16	C15	H8	0.2°	0.1°
H5	C13	C14	H7	0.4°	0.5°
H5	C13	C12	H9	0.2°	0.3°
H6	C18	C19	H15	0.8°	0.0°
H7	C14	C15	H8	0.5°	0.6°

Release date:	2020-10-14
Definition date:	2019-10-17
Last modified:	2020-10-09
Release status:	REL
Processing site:	PDBE
Derived from:	6T5Q