PKK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAW	CAT	sing	1.36Å	1.37Å
CAT	CAR	doub	1.39Å	1.39Å	Aromatic
CAT	CAS	sing	1.38Å	1.38Å	Aromatic
CAR	CAQ	sing	1.38Å	1.39Å	Aromatic
CAS	CAE	doub	1.39Å	1.33Å	Aromatic
CAE	CAD	sing	1.40Å	1.34Å	Aromatic
CAE	OAB	sing	1.35Å	1.30Å	Aromatic
CAQ	CAD	doub	1.39Å	1.34Å	Aromatic
CAD	CAC	sing	1.48Å	1.35Å	Aromatic
OAB	CAA	sing	1.34Å	1.28Å	Aromatic
CAC	CAA	doub	1.36Å	1.35Å	Aromatic
CAC	CAF	sing	1.47Å	1.36Å
CAA	CAU	sing	1.51Å	1.54Å
CAV	CAU	sing	1.53Å	1.51Å
OAM	CAF	doub	1.22Å	1.23Å
CAF	CAG	sing	1.48Å	1.40Å
CAG	CAI	doub	1.40Å	1.39Å	Aromatic
CAG	CAH	sing	1.40Å	1.40Å	Aromatic
CAI	CAK	sing	1.38Å	1.38Å	Aromatic
CAH	CAJ	doub	1.38Å	1.41Å	Aromatic
CAK	IAP	sing	2.09Å	2.13Å
CAK	CAL	doub	1.39Å	1.40Å	Aromatic
CAJ	CAL	sing	1.39Å	1.40Å	Aromatic
CAJ	IAN	sing	2.10Å	2.16Å
CAL	OAO	sing	1.36Å	1.36Å
CAH	H1	sing	1.08Å	1.08Å
CAI	H2	sing	1.08Å	1.08Å
CAQ	H3	sing	1.08Å	1.08Å
CAR	H4	sing	1.08Å	1.08Å
CAS	H5	sing	1.08Å	1.08Å
CAU	H6	sing	1.09Å	1.10Å
CAU	H7	sing	1.09Å	1.10Å
CAV	H8	sing	1.09Å	1.10Å
CAV	H9	sing	1.09Å	1.10Å
CAV	H10	sing	1.09Å	1.10Å
OAO	H11	sing	0.97Å	0.95Å
OAW	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAW	CAT	CAR	122.7°	119.7°
OAW	CAT	CAS	119.3°	119.7°
CAT	OAW	H12	109.5°	114.1°
CAR	CAT	CAS	118.0°	120.5°
CAT	CAR	CAQ	118.9°	120.1°
CAT	CAR	H4	120.6°	119.9°
CAT	CAS	CAE	120.1°	119.9°
CAT	CAS	H5	120.0°	120.0°
CAR	CAQ	CAD	121.0°	119.7°
CAR	CAQ	H3	119.5°	120.1°
CAQ	CAR	H4	120.6°	119.9°
CAS	CAE	CAD	123.2°	119.3°
CAS	CAE	OAB	128.4°	133.0°
CAE	CAS	H5	119.9°	120.0°
CAD	CAE	OAB	108.3°	107.7°
CAE	CAD	CAQ	118.8°	120.4°
CAE	CAD	CAC	106.9°	105.4°
CAE	OAB	CAA	109.6°	111.4°
CAQ	CAD	CAC	134.3°	134.2°
CAD	CAQ	H3	119.5°	120.2°
CAD	CAC	CAA	105.6°	105.7°
CAD	CAC	CAF	125.6°	127.2°
OAB	CAA	CAC	109.5°	109.8°
OAB	CAA	CAU	120.1°	125.1°
CAA	CAC	CAF	128.7°	127.1°
CAC	CAA	CAU	130.5°	125.1°
CAC	CAF	OAM	119.9°	120.0°
CAC	CAF	CAG	122.0°	120.0°
CAA	CAU	CAV	107.5°	109.5°
CAA	CAU	H6	110.0°	109.4°
CAA	CAU	H7	110.0°	109.5°
CAV	CAU	H6	110.0°	109.5°
CAV	CAU	H7	109.9°	109.5°
CAU	CAV	H8	109.5°	109.5°
CAU	CAV	H9	109.5°	109.5°
CAU	CAV	H10	109.5°	109.4°
OAM	CAF	CAG	117.4°	120.0°
CAF	CAG	CAI	123.5°	120.1°
CAF	CAG	CAH	117.8°	120.1°
CAI	CAG	CAH	118.7°	119.9°
CAG	CAI	CAK	121.3°	119.9°
CAG	CAI	H2	119.3°	120.1°
CAG	CAH	CAJ	122.2°	119.9°
CAG	CAH	H1	118.9°	120.0°
CAI	CAK	IAP	118.0°	119.9°
CAI	CAK	CAL	118.8°	120.1°
CAK	CAI	H2	119.4°	120.0°
CAH	CAJ	CAL	116.5°	120.1°
CAH	CAJ	IAN	119.6°	120.0°
CAJ	CAH	H1	118.9°	120.1°
IAP	CAK	CAL	123.2°	120.0°
CAK	CAL	CAJ	122.5°	120.1°
CAK	CAL	OAO	118.4°	119.9°
CAL	CAJ	IAN	123.9°	119.9°
CAJ	CAL	OAO	119.1°	120.0°
CAL	OAO	H11	109.5°	114.0°
H6	CAU	H7	109.5°	109.4°
H8	CAV	H9	109.5°	109.5°
H8	CAV	H10	109.4°	109.5°
H9	CAV	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAW	CAT	CAR	CAS	180.0°	179.9°
OAW	CAT	CAR	CAQ	179.9°	179.9°
OAW	CAT	CAS	CAE	179.9°	180.0°
OAW	CAT	CAR	H4	0.0°	0.0°
OAW	CAT	CAS	H5	0.1°	0.0°
CAT	CAR	CAQ	H4	180.0°	180.0°
CAR	CAT	CAS	CAE	0.1°	0.1°
CAT	CAR	CAQ	CAD	0.3°	0.0°
CAT	CAR	CAQ	H3	179.7°	179.9°
CAR	CAT	CAS	H5	179.9°	179.9°
CAR	CAT	OAW	H12	180.0°	90.0°
CAS	CAT	CAR	CAQ	0.0°	0.0°
CAT	CAS	CAE	H5	180.0°	180.0°
CAT	CAS	CAE	CAD	0.5°	0.0°
CAT	CAS	CAE	OAB	180.0°	179.6°
CAS	CAT	CAR	H4	180.0°	179.9°
CAS	CAT	OAW	H12	0.0°	89.9°
CAR	CAQ	CAD	CAE	0.6°	0.0°
CAR	CAQ	CAD	H3	180.0°	179.9°
CAR	CAQ	CAD	CAC	179.3°	179.9°
CAS	CAE	CAD	OAB	179.6°	179.8°
CAS	CAE	CAD	CAQ	0.7°	0.0°
CAS	CAE	CAD	CAC	179.7°	180.0°
CAS	CAE	OAB	CAA	179.4°	179.9°
CAE	CAD	CAQ	CAC	178.7°	180.0°
CAD	CAE	OAB	CAA	0.2°	0.4°
CAE	CAD	CAC	CAA	1.2°	0.0°
CAE	CAD	CAC	CAF	178.5°	180.0°
CAE	CAD	CAQ	H3	179.3°	180.0°
CAD	CAE	CAS	H5	179.5°	179.9°
OAB	CAE	CAD	CAQ	179.7°	179.8°
OAB	CAE	CAD	CAC	0.7°	0.2°
CAE	OAB	CAA	CAC	1.0°	0.4°
CAE	OAB	CAA	CAU	178.6°	179.8°
OAB	CAE	CAS	H5	0.0°	0.4°
CAQ	CAD	CAC	CAA	180.0°	180.0°
CAQ	CAD	CAC	CAF	2.7°	0.0°
CAD	CAQ	CAR	H4	179.7°	180.0°
CAD	CAC	CAA	OAB	1.4°	0.2°
CAD	CAC	CAA	CAF	177.1°	180.0°
CAD	CAC	CAA	CAU	178.2°	180.0°
CAD	CAC	CAF	OAM	46.7°	89.3°
CAD	CAC	CAF	CAG	143.3°	90.6°
CAC	CAD	CAQ	H3	0.7°	0.0°
OAB	CAA	CAC	CAU	179.6°	179.8°
OAB	CAA	CAC	CAF	178.5°	179.7°
OAB	CAA	CAU	CAV	41.3°	84.5°
OAB	CAA	CAU	H6	78.4°	35.5°
OAB	CAA	CAU	H7	161.0°	155.5°
CAC	CAA	CAU	CAV	138.2°	95.2°
CAA	CAC	CAF	OAM	130.0°	90.7°
CAA	CAC	CAF	CAG	40.1°	89.4°
CAC	CAA	CAU	H6	102.1°	144.7°
CAC	CAA	CAU	H7	18.5°	24.8°
CAF	CAC	CAA	CAU	1.0°	0.0°
CAC	CAF	OAM	CAG	170.5°	179.9°
CAC	CAF	CAG	CAI	26.4°	175.0°
CAC	CAF	CAG	CAH	153.8°	5.2°
CAA	CAU	CAV	H6	119.7°	120.0°
CAA	CAU	CAV	H7	119.7°	120.0°
CAA	CAU	H6	H7	120.9°	120.0°
CAA	CAU	CAV	H8	180.0°	63.9°
CAA	CAU	CAV	H9	60.0°	56.1°
CAA	CAU	CAV	H10	60.0°	176.1°
CAV	CAU	H6	H7	120.9°	120.0°
CAU	CAV	H8	H9	120.0°	120.0°
CAU	CAV	H8	H10	120.0°	120.0°
CAU	CAV	H9	H10	120.0°	120.0°
OAM	CAF	CAG	CAI	163.2°	5.1°
OAM	CAF	CAG	CAH	16.5°	174.7°
CAF	CAG	CAI	CAH	179.7°	179.8°
CAF	CAG	CAI	CAK	178.5°	180.0°
CAF	CAG	CAH	CAJ	179.2°	179.9°
CAF	CAG	CAH	H1	0.8°	0.0°
CAF	CAG	CAI	H2	1.5°	0.0°
CAG	CAI	CAK	H2	180.0°	180.0°
CAI	CAG	CAH	CAJ	1.1°	0.3°
CAG	CAI	CAK	IAP	178.6°	180.0°
CAG	CAI	CAK	CAL	1.2°	0.0°
CAI	CAG	CAH	H1	178.9°	179.8°
CAH	CAG	CAI	CAK	1.8°	0.3°
CAG	CAH	CAJ	H1	180.0°	179.9°
CAG	CAH	CAJ	CAL	0.1°	0.0°
CAG	CAH	CAJ	IAN	179.4°	180.0°
CAH	CAG	CAI	H2	178.3°	179.7°
CAI	CAK	IAP	CAL	179.8°	180.0°
CAI	CAK	CAL	CAJ	0.1°	0.3°
CAI	CAK	CAL	OAO	179.2°	180.0°
CAH	CAJ	CAL	CAK	0.7°	0.3°
CAH	CAJ	CAL	IAN	179.2°	180.0°
CAH	CAJ	CAL	OAO	179.8°	179.9°
IAP	CAK	CAL	CAJ	179.9°	179.7°
IAP	CAK	CAL	OAO	1.1°	0.1°
IAP	CAK	CAI	H2	1.4°	0.0°
CAK	CAL	CAJ	OAO	179.1°	179.6°
CAK	CAL	CAJ	IAN	179.9°	179.7°
CAL	CAK	CAI	H2	178.8°	180.0°
CAK	CAL	OAO	H11	180.0°	89.6°
CAL	CAJ	CAH	H1	179.9°	179.9°
CAJ	CAL	OAO	H11	0.9°	90.0°
IAN	CAJ	CAL	OAO	1.0°	0.1°
IAN	CAJ	CAH	H1	0.6°	0.0°
H3	CAQ	CAR	H4	0.3°	0.1°
H6	CAU	CAV	H8	60.3°	176.1°
H6	CAU	CAV	H9	179.7°	63.9°
H6	CAU	CAV	H10	59.7°	56.1°
H7	CAU	CAV	H8	60.3°	56.1°
H7	CAU	CAV	H9	59.7°	176.1°
H7	CAU	CAV	H10	179.7°	63.9°
H8	CAV	H9	H10	120.0°	120.0°

Release date:	2023-06-28
Definition date:	2023-03-06
Last modified:	2023-06-23
Release status:	REL
Processing site:	PDBJ
Derived from:	8II3