KRK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	1.40Å	1.40Å	Aromatic
C13	N4	doub	1.31Å	1.33Å	Aromatic
C12	C11	doub	1.36Å	1.36Å	Aromatic
N4	N3	sing	1.40Å	1.35Å	Aromatic
C11	C10	sing	1.40Å	1.42Å	Aromatic
N3	C10	sing	1.37Å	1.35Å	Aromatic
N3	N2	sing	1.40Å	1.33Å	Aromatic
C10	C8	doub	1.40Å	1.39Å	Aromatic
N2	C9	doub	1.31Å	1.31Å	Aromatic
C2	C3	sing	1.55Å	1.45Å
C2	N	sing	1.48Å	1.46Å
C3	C	sing	1.55Å	1.48Å
C3	F	sing	1.40Å	1.42Å
C8	C9	sing	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.48Å	1.43Å
N5	C7	doub	1.33Å	1.35Å	Aromatic
N5	C4	sing	1.32Å	1.34Å	Aromatic
C	C1	sing	1.54Å	1.53Å
C7	C6	sing	1.40Å	1.38Å	Aromatic
N	C4	sing	1.38Å	1.35Å
N	C1	sing	1.48Å	1.45Å
C4	N1	doub	1.33Å	1.34Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
N1	C5	sing	1.32Å	1.34Å	Aromatic
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	N4	126.2°	121.0°
C13	C12	C11	117.0°	120.0°
C13	C12	H11	121.5°	120.0°
C12	C13	H12	116.9°	119.5°
C13	N4	N3	113.6°	120.6°
N4	C13	H12	116.9°	119.4°
C12	C11	C10	119.0°	119.1°
C12	C11	H10	120.5°	120.4°
C11	C12	H11	121.5°	120.0°
N4	N3	C10	126.4°	119.6°
N4	N3	N2	118.4°	132.6°
C11	C10	N3	117.7°	119.6°
C11	C10	C8	137.9°	133.4°
C10	C11	H10	120.5°	120.5°
C10	N3	N2	115.2°	107.8°
N3	C10	C8	104.4°	106.9°
N3	N2	C9	103.2°	109.3°
C10	C8	C9	104.3°	107.1°
C10	C8	C7	129.3°	126.4°
N2	C9	C8	113.0°	108.9°
N2	C9	H9	123.5°	125.5°
C3	C2	N	104.6°	103.2°
C2	C3	C	106.0°	102.9°
C2	C3	F	104.7°	110.7°
C3	C2	H5	110.7°	110.7°
C3	C2	H4	110.7°	110.7°
C2	C3	H6	112.4°	110.8°
C2	N	C4	123.1°	111.0°
C2	N	C1	112.5°	105.8°
N	C2	H5	110.7°	110.7°
N	C2	H4	110.7°	110.7°
C	C3	F	108.4°	110.7°
C3	C	C1	105.6°	105.1°
C3	C	H1	110.5°	110.3°
C3	C	H	110.5°	110.3°
C	C3	H6	111.9°	110.8°
F	C3	H6	113.0°	110.8°
C9	C8	C7	126.4°	126.5°
C8	C9	H9	123.5°	125.6°
C8	C7	N5	114.9°	120.6°
C8	C7	C6	123.0°	120.5°
C7	N5	C4	115.8°	120.6°
N5	C7	C6	122.0°	118.9°
N5	C4	N	116.6°	119.1°
N5	C4	N1	127.0°	121.7°
C	C1	N	102.5°	107.1°
C1	C	H1	110.4°	110.4°
C1	C	H	110.4°	110.3°
C	C1	H2	111.1°	109.9°
C	C1	H3	111.2°	109.9°
C7	C6	C5	116.5°	118.4°
C7	C6	H8	121.7°	120.8°
C4	N	C1	124.0°	111.0°
N	C4	N1	116.4°	119.2°
N	C1	H2	111.2°	109.9°
N	C1	H3	111.2°	109.9°
C4	N1	C5	114.8°	121.0°
C6	C5	N1	123.8°	119.4°
C6	C5	H7	118.1°	120.3°
C5	C6	H8	121.7°	120.8°
N1	C5	H7	118.1°	120.3°
H1	C	H	109.5°	110.2°
H2	C1	H3	109.5°	110.0°
H5	C2	H4	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	N4	H12	180.0°	179.9°
C13	C12	C11	H11	180.0°	179.9°
C12	C13	N4	N3	1.2°	0.2°
C13	C12	C11	C10	0.5°	0.0°
C13	C12	C11	H10	179.5°	179.7°
N4	C13	C12	C11	1.2°	0.1°
C13	N4	N3	C10	0.6°	0.5°
C13	N4	N3	N2	178.4°	179.8°
N4	C13	C12	H11	178.7°	180.0°
C12	C11	C10	H10	180.0°	179.7°
C12	C11	C10	N3	2.1°	0.3°
C12	C11	C10	C8	179.8°	179.8°
C11	C12	C13	H12	178.7°	180.0°
N4	N3	C10	C11	2.2°	0.6°
N4	N3	C10	N2	177.9°	179.5°
N4	N3	C10	C8	179.3°	179.5°
N4	N3	N2	C9	179.0°	179.4°
N3	N4	C13	H12	178.8°	179.7°
C11	C10	N3	C8	178.4°	179.9°
C11	C10	N3	N2	179.9°	180.0°
C11	C10	C8	C9	179.2°	179.9°
C11	C10	C8	C7	2.8°	0.1°
C10	C11	C12	H11	179.5°	180.0°
C10	N3	N2	C9	1.0°	0.0°
N3	C10	C8	C9	1.3°	0.0°
N3	C10	C8	C7	179.3°	180.0°
N3	C10	C11	H10	178.0°	180.0°
N2	N3	C10	C8	1.5°	0.0°
N3	N2	C9	C8	0.1°	0.0°
N3	N2	C9	H9	179.9°	180.0°
C10	C8	C9	N2	0.8°	0.0°
C10	C8	C9	C7	178.1°	180.0°
C10	C8	C7	N5	2.1°	0.2°
C10	C8	C7	C6	176.3°	180.0°
C8	C10	C11	H10	0.3°	0.1°
C10	C8	C9	H9	179.2°	179.9°
N2	C9	C8	H9	180.0°	179.9°
N2	C9	C8	C7	178.8°	180.0°
C3	C2	N	H5	119.2°	118.4°
C3	C2	N	H4	119.2°	118.5°
C2	C3	C	F	111.9°	118.3°
C2	C3	C	H6	122.8°	118.4°
C2	C3	F	H6	122.5°	123.3°
C2	C3	C	C1	30.4°	22.0°
C3	C2	N	C4	160.5°	159.7°
C3	C2	N	C1	12.9°	39.2°
C2	C3	C	H1	88.9°	97.0°
C2	C3	C	H	149.8°	140.9°
C3	C2	H5	H4	122.2°	123.1°
N	C2	C3	C	26.4°	37.4°
N	C2	C3	F	88.1°	155.7°
C2	N	C4	N5	3.9°	62.3°
C2	N	C1	C	5.6°	25.3°
C2	N	C4	C1	172.6°	117.4°
C2	N	C4	N1	176.2°	117.4°
C2	N	C1	H2	124.4°	94.0°
C2	N	C1	H3	113.3°	144.7°
N	C2	H5	H4	122.2°	123.1°
N	C2	C3	H6	149.0°	81.0°
C	C3	F	H6	124.6°	123.3°
C3	C	C1	H1	119.4°	119.0°
C3	C	C1	H	119.4°	119.0°
C3	C	C1	N	21.6°	1.2°
C3	C	H1	H	121.8°	122.1°
C3	C	C1	H2	140.5°	118.2°
C3	C	C1	H3	97.3°	120.6°
C	C3	C2	H5	145.7°	155.9°
C	C3	C2	H4	92.8°	81.0°
F	C3	C	C1	81.5°	140.3°
F	C3	C	H1	159.1°	21.3°
F	C3	C	H	37.9°	100.8°
F	C3	C2	H5	31.1°	85.8°
F	C3	C2	H4	152.7°	37.3°
C9	C8	C7	N5	175.5°	179.8°
C9	C8	C7	C6	6.1°	0.0°
C8	C7	N5	C6	178.4°	179.8°
C8	C7	N5	C4	177.9°	179.7°
C8	C7	C6	C5	177.4°	180.0°
C8	C7	C6	H8	2.6°	0.2°
C7	C8	C9	H9	1.2°	0.1°
C7	N5	C4	N	179.9°	180.0°
C7	N5	C4	N1	0.0°	0.3°
N5	C7	C6	C5	0.8°	0.2°
N5	C7	C6	H8	179.2°	180.0°
C4	N5	C7	C6	0.4°	0.1°
N5	C4	N	N1	179.9°	179.7°
N5	C4	N	C1	176.5°	179.7°
N5	C4	N1	C5	0.0°	0.3°
C	C1	N	C4	178.9°	145.8°
C	C1	N	H2	118.9°	119.4°
C	C1	N	H3	118.9°	119.4°
C1	C	H1	H	121.8°	122.1°
C	C1	H2	H3	123.2°	121.2°
C1	C	C3	H6	153.3°	96.4°
C7	C6	C5	H8	180.0°	179.8°
C7	C6	C5	N1	0.8°	0.2°
C7	C6	C5	H7	179.2°	179.7°
N	C4	N1	C5	179.9°	180.0°
C4	N	C1	H2	62.3°	26.5°
C4	N	C1	H3	60.0°	94.8°
C4	N	C2	H5	41.2°	81.9°
C4	N	C2	H4	80.3°	41.2°
C1	N	C4	N1	3.6°	0.0°
N	C1	C	H1	97.8°	120.2°
N	C1	C	H	141.0°	117.8°
N	C1	H2	H3	123.3°	121.2°
C1	N	C2	H5	132.1°	157.6°
C1	N	C2	H4	106.3°	79.2°
C4	N1	C5	C6	0.4°	0.0°
C4	N1	C5	H7	179.6°	180.0°
C6	C5	N1	H7	180.0°	180.0°
N1	C5	C6	H8	179.2°	180.0°
H10	C11	C12	H11	0.5°	0.2°
H11	C12	C13	H12	1.3°	0.1°
H1	C	C1	H2	21.1°	0.8°
H1	C	C1	H3	143.3°	120.5°
H1	C	C3	H6	33.9°	144.6°
H	C	C1	H2	100.1°	122.9°
H	C	C1	H3	22.1°	1.6°
H	C	C3	H6	87.4°	22.6°
H5	C2	C3	H6	91.8°	37.5°
H4	C2	C3	H6	29.7°	160.6°
H7	C5	C6	H8	0.8°	0.1°

Release date:	2019-06-26
Definition date:	2019-06-19
Last modified:	2019-06-21
Release status:	REL
Processing site:	EBI
Derived from:	6S1J