PJO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAS	CAT	doub	1.38Å	1.38Å	Aromatic
CAS	CAE	sing	1.39Å	1.33Å	Aromatic
CAV	CAU	sing	1.53Å	1.53Å
OAB	CAE	sing	1.35Å	1.35Å	Aromatic
OAB	CAA	sing	1.34Å	1.34Å	Aromatic
CAT	CAR	sing	1.39Å	1.38Å	Aromatic
CAE	CAD	doub	1.40Å	1.35Å	Aromatic
CAU	CAA	sing	1.51Å	1.52Å
CAA	CAC	doub	1.36Å	1.34Å	Aromatic
CAR	CAQ	doub	1.38Å	1.39Å	Aromatic
CAD	CAC	sing	1.48Å	1.34Å	Aromatic
CAD	CAQ	sing	1.39Å	1.33Å	Aromatic
CAC	CAF	sing	1.47Å	1.36Å
OAM	CAF	doub	1.22Å	1.22Å
CAF	CAG	sing	1.48Å	1.40Å
CAG	CAI	doub	1.40Å	1.39Å	Aromatic
CAG	CAH	sing	1.40Å	1.42Å	Aromatic
CAI	CAK	sing	1.38Å	1.40Å	Aromatic
CAH	CAJ	doub	1.38Å	1.40Å	Aromatic
CAK	IAP	sing	2.10Å	2.10Å
CAK	CAL	doub	1.39Å	1.40Å	Aromatic
CAJ	CAL	sing	1.39Å	1.39Å	Aromatic
CAJ	IAN	sing	2.09Å	2.20Å
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
CAT	H6	sing	1.08Å	1.08Å
CAU	H7	sing	1.09Å	1.10Å
CAU	H8	sing	1.09Å	1.10Å
CAV	H9	sing	1.09Å	1.10Å
CAV	H10	sing	1.09Å	1.10Å
CAV	H11	sing	1.09Å	1.10Å
OAO	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAT	CAS	CAE	120.1°	119.9°
CAS	CAT	CAR	117.2°	120.6°
CAT	CAS	H5	120.0°	120.1°
CAS	CAT	H6	121.4°	119.6°
CAS	CAE	OAB	128.7°	133.0°
CAS	CAE	CAD	122.6°	119.3°
CAE	CAS	H5	120.0°	120.0°
CAV	CAU	CAA	106.4°	109.5°
CAV	CAU	H7	110.2°	109.5°
CAV	CAU	H8	110.3°	109.5°
CAU	CAV	H9	109.5°	109.5°
CAU	CAV	H10	109.4°	109.5°
CAU	CAV	H11	109.5°	109.4°
CAE	OAB	CAA	105.6°	111.4°
OAB	CAE	CAD	108.8°	107.7°
OAB	CAA	CAU	121.3°	125.1°
OAB	CAA	CAC	110.9°	109.8°
CAT	CAR	CAQ	121.0°	120.2°
CAT	CAR	H4	119.5°	119.8°
CAR	CAT	H6	121.4°	119.7°
CAE	CAD	CAC	108.3°	105.5°
CAE	CAD	CAQ	119.8°	120.3°
CAU	CAA	CAC	127.8°	125.1°
CAA	CAU	H7	110.2°	109.4°
CAA	CAU	H8	110.2°	109.5°
CAA	CAC	CAD	106.4°	105.7°
CAA	CAC	CAF	123.5°	127.2°
CAR	CAQ	CAD	119.4°	119.6°
CAR	CAQ	H3	120.3°	120.2°
CAQ	CAR	H4	119.5°	119.9°
CAC	CAD	CAQ	131.9°	134.3°
CAD	CAC	CAF	129.9°	127.2°
CAD	CAQ	H3	120.3°	120.1°
CAC	CAF	OAM	118.5°	120.0°
CAC	CAF	CAG	126.8°	120.0°
OAM	CAF	CAG	114.7°	120.0°
CAF	CAG	CAI	125.5°	120.1°
CAF	CAG	CAH	115.1°	120.1°
CAI	CAG	CAH	119.4°	119.8°
CAG	CAI	CAK	118.1°	119.9°
CAG	CAI	H2	121.0°	120.0°
CAG	CAH	CAJ	123.4°	120.0°
CAG	CAH	H1	118.3°	120.0°
CAI	CAK	IAP	119.9°	119.9°
CAI	CAK	CAL	121.1°	120.1°
CAK	CAI	H2	120.9°	120.1°
CAH	CAJ	CAL	115.0°	120.0°
CAH	CAJ	IAN	123.3°	120.0°
CAJ	CAH	H1	118.3°	120.0°
IAP	CAK	CAL	119.0°	119.9°
CAK	CAL	CAJ	122.9°	120.2°
CAK	CAL	OAO	118.6°	119.9°
CAL	CAJ	IAN	121.7°	120.0°
CAJ	CAL	OAO	118.6°	119.9°
CAL	OAO	H12	109.5°	114.0°
H7	CAU	H8	109.5°	109.5°
H9	CAV	H10	109.5°	109.5°
H9	CAV	H11	109.4°	109.5°
H10	CAV	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAT	CAS	CAE	H5	180.0°	180.0°
CAT	CAS	CAE	OAB	179.5°	179.7°
CAS	CAT	CAR	H6	180.0°	180.0°
CAT	CAS	CAE	CAD	0.3°	0.0°
CAS	CAT	CAR	CAQ	0.0°	0.0°
CAS	CAT	CAR	H4	180.0°	179.9°
CAS	CAE	OAB	CAD	179.9°	179.7°
CAS	CAE	OAB	CAA	179.8°	179.9°
CAE	CAS	CAT	CAR	0.2°	0.0°
CAS	CAE	CAD	CAC	178.6°	180.0°
CAS	CAE	CAD	CAQ	0.3°	0.1°
CAE	CAS	CAT	H6	179.8°	180.0°
CAV	CAU	CAA	OAB	52.8°	89.7°
CAV	CAU	CAA	H7	119.5°	120.0°
CAV	CAU	CAA	H8	119.5°	120.1°
CAV	CAU	CAA	CAC	128.5°	90.0°
CAV	CAU	H7	H8	121.4°	120.1°
CAU	CAV	H9	H10	120.0°	120.0°
CAU	CAV	H9	H11	120.0°	120.0°
CAU	CAV	H10	H11	120.0°	120.0°
CAE	OAB	CAA	CAU	179.9°	179.9°
CAE	OAB	CAA	CAC	1.0°	0.4°
OAB	CAE	CAD	CAC	1.5°	0.3°
OAB	CAE	CAD	CAQ	179.6°	179.8°
OAB	CAE	CAS	H5	0.5°	0.3°
CAA	OAB	CAE	CAD	0.3°	0.4°
OAB	CAA	CAU	CAC	178.7°	179.6°
OAB	CAA	CAC	CAD	1.9°	0.2°
OAB	CAA	CAC	CAF	177.0°	179.7°
OAB	CAA	CAU	H7	66.8°	30.3°
OAB	CAA	CAU	H8	172.3°	150.3°
CAT	CAR	CAQ	H4	180.0°	179.9°
CAT	CAR	CAQ	CAD	0.1°	0.0°
CAT	CAR	CAQ	H3	179.9°	180.0°
CAR	CAT	CAS	H5	179.8°	180.0°
CAE	CAD	CAC	CAA	2.0°	0.0°
CAE	CAD	CAQ	CAR	0.0°	0.1°
CAE	CAD	CAC	CAQ	178.7°	179.9°
CAE	CAD	CAC	CAF	176.7°	180.0°
CAE	CAD	CAQ	H3	179.9°	180.0°
CAD	CAE	CAS	H5	179.6°	180.0°
CAU	CAA	CAC	CAD	179.3°	179.9°
CAU	CAA	CAC	CAF	4.2°	0.1°
CAA	CAU	H7	H8	121.4°	120.0°
CAA	CAU	CAV	H9	180.0°	60.0°
CAA	CAU	CAV	H10	60.0°	60.0°
CAA	CAU	CAV	H11	60.0°	180.0°
CAA	CAC	CAD	CAF	174.7°	180.0°
CAA	CAC	CAD	CAQ	179.2°	179.9°
CAA	CAC	CAF	OAM	48.8°	94.7°
CAA	CAC	CAF	CAG	128.2°	85.3°
CAC	CAA	CAU	H7	111.9°	150.1°
CAC	CAA	CAU	H8	9.0°	30.1°
CAR	CAQ	CAD	CAC	178.6°	180.0°
CAR	CAQ	CAD	H3	180.0°	179.9°
CAQ	CAR	CAT	H6	180.0°	180.0°
CAD	CAC	CAF	OAM	125.1°	85.3°
CAD	CAC	CAF	CAG	58.0°	94.8°
CAC	CAD	CAQ	H3	1.4°	0.1°
CAQ	CAD	CAC	CAF	4.6°	0.1°
CAD	CAQ	CAR	H4	179.9°	180.0°
CAC	CAF	OAM	CAG	177.3°	179.9°
CAC	CAF	CAG	CAI	7.1°	174.6°
CAC	CAF	CAG	CAH	175.1°	5.7°
OAM	CAF	CAG	CAI	169.9°	5.4°
OAM	CAF	CAG	CAH	7.8°	174.3°
CAF	CAG	CAI	CAH	177.7°	179.7°
CAF	CAG	CAI	CAK	179.3°	179.9°
CAF	CAG	CAH	CAJ	179.8°	180.0°
CAF	CAG	CAH	H1	0.2°	0.1°
CAF	CAG	CAI	H2	0.6°	0.0°
CAG	CAI	CAK	H2	180.0°	180.0°
CAI	CAG	CAH	CAJ	2.3°	0.3°
CAG	CAI	CAK	IAP	179.3°	180.0°
CAG	CAI	CAK	CAL	0.6°	0.0°
CAI	CAG	CAH	H1	177.7°	179.8°
CAH	CAG	CAI	CAK	1.7°	0.3°
CAG	CAH	CAJ	H1	180.0°	179.9°
CAG	CAH	CAJ	CAL	1.7°	0.0°
CAG	CAH	CAJ	IAN	178.4°	180.0°
CAH	CAG	CAI	H2	178.3°	179.7°
CAI	CAK	IAP	CAL	179.9°	180.0°
CAI	CAK	CAL	CAJ	0.0°	0.3°
CAI	CAK	CAL	OAO	179.7°	180.0°
CAH	CAJ	CAL	CAK	0.5°	0.3°
CAH	CAJ	CAL	IAN	179.9°	180.0°
CAH	CAJ	CAL	OAO	179.2°	180.0°
IAP	CAK	CAL	CAJ	179.9°	179.7°
IAP	CAK	CAL	OAO	0.4°	0.0°
IAP	CAK	CAI	H2	0.7°	0.0°
CAK	CAL	CAJ	OAO	179.7°	179.7°
CAK	CAL	CAJ	IAN	179.6°	179.7°
CAL	CAK	CAI	H2	179.4°	180.0°
CAK	CAL	OAO	H12	180.0°	89.7°
CAL	CAJ	CAH	H1	178.3°	179.9°
CAJ	CAL	OAO	H12	0.3°	90.0°
IAN	CAJ	CAL	OAO	0.7°	0.0°
IAN	CAJ	CAH	H1	1.6°	0.1°
H3	CAQ	CAR	H4	0.1°	0.1°
H4	CAR	CAT	H6	0.0°	0.0°
H5	CAS	CAT	H6	0.2°	0.0°
H7	CAU	CAV	H9	60.5°	180.0°
H7	CAU	CAV	H10	59.5°	60.0°
H7	CAU	CAV	H11	179.5°	60.0°
H8	CAU	CAV	H9	60.5°	60.0°
H8	CAU	CAV	H10	179.5°	180.0°
H8	CAU	CAV	H11	59.5°	60.0°
H9	CAV	H10	H11	119.9°	120.0°

Release date:	2023-06-28
Definition date:	2023-03-06
Last modified:	2023-11-01
Release status:	REL
Processing site:	PDBJ
Derived from:	8II1