QKK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S	doub	1.42Å	1.45Å
N6	C	doub	1.30Å	1.42Å
S	O2	doub	1.42Å	1.46Å
S	N4	sing	1.66Å	1.61Å
S	C5	sing	1.76Å	1.60Å
F1	C7	sing	1.35Å	1.34Å
C6	C7	doub	1.38Å	1.37Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
N	C	sing	1.37Å	1.26Å
C	N1	sing	1.37Å	1.34Å
N4	C8	sing	1.38Å	1.36Å
O3	C11	doub	1.22Å	1.28Å
C7	C2	sing	1.39Å	1.50Å	Aromatic
C5	C4	doub	1.38Å	1.41Å	Aromatic
N1	N2	sing	1.40Å	1.39Å
C11	O4	sing	1.35Å	1.26Å
C11	C9	sing	1.46Å	1.48Å
C8	C9	doub	1.38Å	1.48Å	Aromatic
C8	S1	sing	1.76Å	1.72Å	Aromatic
N2	C1	sing	1.35Å	1.34Å
C4	C3	sing	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.39Å	1.49Å	Aromatic
C2	N3	sing	1.40Å	1.37Å
C9	N5	sing	1.34Å	1.38Å	Aromatic
S1	C10	sing	1.76Å	1.75Å	Aromatic
C1	N3	sing	1.35Å	1.36Å
C1	O	doub	1.22Å	1.23Å
C3	F	sing	1.35Å	1.35Å
N5	C10	doub	1.28Å	1.33Å	Aromatic
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
O4	H3	sing	0.97Å	0.95Å
C10	H4	sing	1.08Å	1.08Å
N4	H5	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
N3	H8	sing	0.97Å	1.00Å
N6	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
N1	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S	O2	113.7°	123.2°
O1	S	N4	109.6°	106.3°
O1	S	C5	110.7°	106.4°
N6	C	N	118.8°	120.0°
N6	C	N1	124.0°	120.0°
C	N6	H9	112.0°	120.0°
O2	S	N4	110.6°	106.4°
O2	S	C5	107.3°	106.5°
N4	S	C5	104.5°	107.2°
S	N4	C8	121.3°	120.0°
S	N4	H5	106.4°	120.0°
S	C5	C6	114.3°	120.0°
S	C5	C4	123.2°	119.9°
F1	C7	C6	114.0°	120.0°
F1	C7	C2	124.9°	120.1°
C7	C6	C5	120.8°	120.1°
C6	C7	C2	121.1°	119.9°
C7	C6	H7	119.6°	120.0°
C6	C5	C4	122.5°	120.1°
C5	C6	H7	119.6°	119.9°
N	C	N1	116.9°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
C	N1	N2	122.6°	120.0°
C	N1	H11	118.7°	120.0°
N4	C8	C9	123.6°	126.1°
N4	C8	S1	127.7°	126.1°
C8	N4	H5	106.5°	120.0°
O3	C11	O4	121.1°	120.0°
O3	C11	C9	126.3°	120.0°
C7	C2	C3	115.8°	119.8°
C7	C2	N3	124.1°	120.1°
C5	C4	C3	120.4°	120.1°
C5	C4	H6	119.8°	120.0°
N1	N2	C1	123.3°	120.0°
N1	N2	H10	118.3°	119.9°
N2	N1	H11	118.7°	119.9°
O4	C11	C9	112.4°	120.0°
C11	O4	H3	109.5°	114.0°
C11	C9	C8	123.1°	122.8°
C11	C9	N5	125.2°	122.8°
C9	C8	S1	108.7°	107.9°
C8	C9	N5	111.1°	114.3°
C8	S1	C10	92.9°	90.3°
N2	C1	N3	121.2°	120.0°
N2	C1	O	118.4°	120.0°
C1	N2	H10	118.4°	120.1°
C4	C3	C2	119.3°	119.9°
C4	C3	F	120.6°	120.0°
C3	C4	H6	119.8°	120.0°
C3	C2	N3	119.6°	120.1°
C2	C3	F	120.1°	120.0°
C2	N3	C1	122.0°	120.0°
C2	N3	H8	119.0°	120.1°
C9	N5	C10	116.3°	117.3°
S1	C10	N5	110.9°	110.2°
S1	C10	H4	124.6°	124.9°
N3	C1	O	120.2°	120.0°
C1	N3	H8	119.0°	119.9°
N5	C10	H4	124.5°	124.9°
H1	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S	O2	N4	123.7°	122.9°
O1	S	O2	C5	122.8°	123.1°
O1	S	N4	C5	118.7°	113.5°
O1	S	C5	C6	18.4°	156.2°
O1	S	N4	C8	155.5°	178.6°
O1	S	C5	C4	163.2°	23.4°
O1	S	N4	H5	33.9°	1.5°
N6	C	N	N1	174.9°	179.6°
N6	C	N1	N2	4.1°	0.3°
N6	C	N	H1	174.9°	179.7°
N6	C	N	H2	5.1°	0.3°
N6	C	N1	H11	175.9°	179.7°
O2	S	N4	C5	115.2°	113.6°
O2	S	C5	C6	143.0°	23.2°
O2	S	N4	C8	29.4°	48.6°
O2	S	C5	C4	38.6°	156.4°
O2	S	N4	H5	92.2°	131.4°
N4	S	C5	C6	99.5°	90.3°
S	N4	C8	H5	121.6°	180.0°
N4	S	C5	C4	78.9°	90.1°
S	N4	C8	C9	179.7°	180.0°
S	N4	C8	S1	0.2°	0.1°
S	C5	C6	C7	178.4°	179.9°
S	C5	C6	C4	178.4°	179.6°
C5	S	N4	C8	85.8°	65.0°
S	C5	C4	C3	178.3°	179.9°
C5	S	N4	H5	152.6°	115.0°
S	C5	C4	H6	1.7°	0.1°
S	C5	C6	H7	1.6°	0.0°
F1	C7	C6	C2	178.1°	179.9°
F1	C7	C6	C5	179.3°	180.0°
F1	C7	C2	C3	179.9°	179.7°
F1	C7	C2	N3	7.5°	0.1°
F1	C7	C6	H7	0.7°	0.1°
C7	C6	C5	H7	180.0°	180.0°
C7	C6	C5	C4	0.0°	0.3°
C6	C7	C2	C3	2.3°	0.3°
C6	C7	C2	N3	174.7°	180.0°
C5	C6	C7	C2	1.3°	0.0°
C6	C5	C4	C3	0.1°	0.3°
C6	C5	C4	H6	179.9°	179.8°
N	C	N1	N2	170.5°	180.0°
C	N	H1	H2	180.0°	179.9°
N	C	N6	H9	174.5°	179.7°
N	C	N1	H11	9.5°	0.1°
C	N1	N2	H11	180.0°	179.9°
C	N1	N2	C1	177.6°	180.0°
N1	C	N	H1	0.0°	0.1°
N1	C	N	H2	180.0°	180.0°
N1	C	N6	H9	0.0°	0.1°
C	N1	N2	H10	2.4°	0.1°
N4	C8	C9	C11	6.5°	0.0°
N4	C8	C9	S1	180.0°	179.9°
N4	C8	C9	N5	177.8°	179.7°
N4	C8	S1	C10	179.9°	179.8°
O3	C11	O4	C9	174.8°	179.9°
O3	C11	C9	C8	6.9°	0.2°
O3	C11	C9	N5	176.9°	179.9°
O3	C11	O4	H3	0.0°	0.1°
C7	C2	C3	C4	2.1°	0.3°
C7	C2	C3	N3	172.7°	179.6°
C7	C2	N3	C1	27.2°	88.7°
C7	C2	C3	F	179.6°	179.7°
C2	C7	C6	H7	178.7°	180.0°
C7	C2	N3	H8	152.8°	91.3°
C5	C4	C3	H6	180.0°	179.9°
C5	C4	C3	C2	1.1°	0.0°
C5	C4	C3	F	179.3°	180.0°
C4	C5	C6	H7	180.0°	179.7°
N1	N2	C1	H10	180.0°	180.0°
N1	N2	C1	N3	168.1°	0.0°
N1	N2	C1	O	6.3°	180.0°
O4	C11	C9	C8	167.6°	179.7°
O4	C11	C9	N5	2.4°	0.0°
C11	C9	C8	N5	171.3°	179.7°
C11	C9	C8	S1	173.5°	179.9°
C11	C9	N5	C10	175.4°	180.0°
C9	C11	O4	H3	174.8°	180.0°
C9	C8	S1	C10	0.1°	0.3°
C8	C9	N5	C10	4.3°	0.2°
C9	C8	N4	H5	58.6°	0.0°
S1	C8	C9	N5	2.2°	0.4°
C8	S1	C10	N5	2.4°	0.2°
C8	S1	C10	H4	177.6°	179.9°
S1	C8	N4	H5	121.4°	179.9°
N2	C1	N3	C2	16.0°	174.9°
N2	C1	N3	O	174.3°	180.0°
N2	C1	N3	H8	164.0°	5.1°
C1	N2	N1	H11	2.4°	0.0°
C4	C3	C2	F	178.3°	179.9°
C4	C3	C2	N3	174.9°	180.0°
C3	C2	N3	C1	144.9°	91.6°
C2	C3	C4	H6	178.9°	179.9°
C3	C2	N3	H8	35.1°	88.3°
C2	N3	C1	H8	180.0°	179.9°
C2	N3	C1	O	158.3°	5.1°
N3	C2	C3	F	6.9°	0.1°
C9	N5	C10	S1	4.3°	0.0°
C9	N5	C10	H4	175.7°	179.9°
S1	C10	N5	H4	180.0°	179.9°
N3	C1	N2	H10	11.9°	180.0°
O	C1	N3	H8	21.7°	174.9°
O	C1	N2	H10	173.7°	0.0°
F	C3	C4	H6	0.7°	0.0°
H10	N2	N1	H11	177.6°	180.0°

Release date:	2020-09-02
Definition date:	2020-06-22
Last modified:	2020-08-28
Release status:	REL
Processing site:	PDBE
Derived from:	6ZGM