HKQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	S	doub	1.42Å	1.43Å
O1	S	doub	1.42Å	1.43Å
S	N1	sing	1.66Å	1.63Å
S	C5	sing	1.76Å	1.77Å
N1	C4	sing	1.40Å	1.42Å
C5	C10	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.39Å	1.40Å	Aromatic
C4	C	sing	1.39Å	1.40Å	Aromatic
CL	C	sing	1.74Å	1.73Å
C7	C8	sing	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.40Å	1.40Å	Aromatic
C	N	doub	1.32Å	1.32Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C2	C11	sing	1.48Å	1.49Å
N	C1	sing	1.32Å	1.34Å	Aromatic
C12	C11	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.39Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	S	O1	119.6°	123.1°
O	S	N1	105.9°	106.4°
O	S	C5	108.0°	106.4°
O1	S	N1	107.4°	106.4°
O1	S	C5	108.2°	106.4°
N1	S	C5	107.1°	107.2°
S	N1	C4	127.2°	120.0°
S	N1	H1	104.9°	120.0°
S	C5	C10	119.7°	120.0°
S	C5	C6	119.4°	120.0°
N1	C4	C3	121.1°	120.4°
N1	C4	C	122.8°	120.5°
C4	N1	H1	104.9°	120.0°
C10	C5	C6	120.9°	120.0°
C5	C10	C9	119.2°	120.0°
C5	C10	H5	120.4°	120.0°
C5	C6	C7	119.1°	120.0°
C5	C6	H2	120.5°	120.0°
C10	C9	C8	120.5°	120.0°
C9	C10	H5	120.4°	120.0°
C10	C9	H8	119.8°	120.0°
C6	C7	C8	120.5°	120.0°
C7	C6	H2	120.5°	120.0°
C6	C7	H3	119.8°	120.0°
C3	C4	C	116.1°	119.1°
C4	C3	C2	120.6°	118.3°
C4	C3	H9	119.7°	120.9°
C4	C	CL	118.9°	119.6°
C4	C	N	125.0°	120.9°
CL	C	N	116.1°	119.5°
C7	C8	C9	119.9°	120.0°
C8	C7	H3	119.7°	120.0°
C7	C8	H4	120.0°	120.0°
C9	C8	H4	120.1°	120.0°
C8	C9	H8	119.7°	120.0°
C3	C2	C1	116.9°	119.0°
C3	C2	C11	121.1°	120.5°
C2	C3	H9	119.7°	120.8°
C	N	C1	117.5°	121.9°
C1	C2	C11	122.0°	120.5°
C2	C1	N	123.9°	120.8°
C2	C1	H10	118.0°	119.6°
C2	C11	C12	120.9°	120.1°
C2	C11	C16	121.0°	120.1°
N	C1	H10	118.1°	119.6°
C11	C12	C13	120.7°	119.9°
C12	C11	C16	118.1°	119.8°
C11	C12	H13	119.7°	120.1°
C12	C13	C14	120.3°	120.1°
C12	C13	H6	119.9°	119.9°
C13	C12	H13	119.6°	120.1°
C11	C16	C15	120.8°	119.8°
C11	C16	H11	119.6°	120.1°
C13	C14	C15	119.7°	120.2°
C14	C13	H6	119.9°	120.0°
C13	C14	H12	120.1°	119.9°
C16	C15	C14	120.4°	120.2°
C16	C15	H7	119.8°	119.9°
C15	C16	H11	119.6°	120.1°
C14	C15	H7	119.8°	119.9°
C15	C14	H12	120.1°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	S	O1	N1	120.6°	123.0°
O	S	O1	C5	124.1°	122.9°
O	S	N1	C5	115.0°	113.6°
O	S	N1	C4	164.3°	48.6°
O	S	C5	C10	125.0°	156.4°
O	S	C5	C6	51.5°	23.8°
O	S	N1	H1	73.4°	131.7°
O1	S	N1	C5	116.1°	113.5°
O1	S	N1	C4	66.8°	178.5°
O1	S	C5	C10	5.8°	23.5°
O1	S	C5	C6	177.7°	156.7°
O1	S	N1	H1	55.5°	1.2°
S	N1	C4	H1	122.4°	179.7°
N1	S	C5	C10	121.3°	90.0°
N1	S	C5	C6	62.1°	89.8°
S	N1	C4	C3	26.4°	35.3°
S	N1	C4	C	155.8°	144.5°
C5	S	N1	C4	49.2°	65.0°
S	C5	C10	C6	176.5°	179.8°
S	C5	C10	C9	175.3°	179.7°
S	C5	C6	C7	174.6°	179.7°
C5	S	N1	H1	171.6°	114.7°
S	C5	C6	H2	5.4°	0.3°
S	C5	C10	H5	4.7°	0.2°
N1	C4	C3	C	178.0°	179.8°
N1	C4	C	CL	6.0°	0.0°
N1	C4	C3	C2	177.1°	180.0°
N1	C4	C	N	175.9°	180.0°
N1	C4	C3	H9	2.8°	0.1°
C5	C10	C9	H5	180.0°	179.9°
C10	C5	C6	C7	1.9°	0.1°
C5	C10	C9	C8	0.3°	0.1°
C10	C5	C6	H2	178.1°	179.9°
C5	C10	C9	H8	179.7°	179.9°
C6	C5	C10	C9	1.1°	0.1°
C5	C6	C7	H2	180.0°	179.9°
C5	C6	C7	C8	1.2°	0.1°
C5	C6	C7	H3	178.8°	180.0°
C6	C5	C10	H5	178.9°	180.0°
C10	C9	C8	C7	1.0°	0.0°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	H4	179.0°	179.9°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	C9	0.2°	0.0°
C6	C7	C8	H4	179.8°	179.9°
C3	C4	C	CL	176.0°	179.8°
C4	C3	C2	H9	180.0°	179.9°
C3	C4	C	N	2.0°	0.2°
C4	C3	C2	C1	1.1°	0.1°
C4	C3	C2	C11	176.1°	180.0°
C3	C4	N1	H1	96.0°	145.0°
C4	C	CL	N	178.2°	180.0°
C	C4	C3	C2	0.8°	0.2°
C4	C	N	C1	1.0°	0.0°
C	C4	N1	H1	81.9°	35.2°
C	C4	C3	H9	179.2°	179.7°
CL	C	N	C1	177.1°	180.0°
C7	C8	C9	H4	180.0°	179.9°
C8	C7	C6	H2	178.8°	180.0°
C7	C8	C9	H8	179.0°	180.0°
C9	C8	C7	H3	179.8°	179.9°
C8	C9	C10	H5	179.7°	180.0°
C3	C2	C1	C11	177.2°	179.9°
C3	C2	C1	N	2.2°	0.4°
C3	C2	C11	C12	33.4°	0.9°
C3	C2	C11	C16	147.8°	180.0°
C3	C2	C1	H10	177.7°	180.0°
C	N	C1	C2	1.2°	0.3°
C	N	C1	H10	178.8°	180.0°
C2	C1	N	H10	180.0°	179.7°
C1	C2	C11	C12	143.7°	179.2°
C1	C2	C11	C16	35.1°	0.1°
C1	C2	C3	H9	178.9°	180.0°
C11	C2	C1	N	174.9°	179.7°
C2	C11	C12	C16	178.8°	179.2°
C2	C11	C12	C13	178.9°	179.7°
C2	C11	C16	C15	178.1°	179.9°
C11	C2	C3	H9	3.9°	0.1°
C11	C2	C1	H10	5.1°	0.1°
C2	C11	C16	H11	1.9°	0.0°
C2	C11	C12	H13	1.1°	0.4°
C11	C12	C13	H13	180.0°	179.9°
C11	C12	C13	C14	0.7°	0.0°
C12	C11	C16	C15	0.8°	0.8°
C11	C12	C13	H6	179.4°	179.7°
C12	C11	C16	H11	179.2°	179.2°
C13	C12	C11	C16	0.0°	0.5°
C12	C13	C14	H6	180.0°	179.7°
C12	C13	C14	C15	0.5°	0.3°
C12	C13	C14	H12	179.5°	179.8°
C11	C16	C15	H11	180.0°	180.0°
C11	C16	C15	C14	1.0°	0.5°
C11	C16	C15	H7	179.0°	179.5°
C16	C11	C12	H13	180.0°	179.5°
C13	C14	C15	C16	0.3°	0.0°
C13	C14	C15	H12	180.0°	179.9°
C13	C14	C15	H7	179.6°	180.0°
C14	C13	C12	H13	179.3°	179.9°
C16	C15	C14	H7	180.0°	180.0°
C16	C15	C14	H12	179.7°	180.0°
C15	C14	C13	H6	179.6°	180.0°
C14	C15	C16	H11	179.0°	179.5°
H2	C6	C7	H3	1.2°	0.1°
H3	C7	C8	H4	0.2°	0.0°
H4	C8	C9	H8	1.0°	0.1°
H5	C10	C9	H8	0.3°	0.0°
H6	C13	C14	H12	0.5°	0.1°
H6	C13	C12	H13	0.6°	0.2°
H7	C15	C16	H11	1.0°	0.5°
H7	C15	C14	H12	0.4°	0.1°

Release date:	2018-12-26
Definition date:	2018-12-13
Last modified:	2018-12-21
Release status:	REL
Processing site:	EBI
Derived from:	6Q6Y