QE5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAE	SAV	doub	1.42Å	1.50Å
CAK	CAH	doub	1.38Å	1.39Å	Aromatic
CAK	CAT	sing	1.38Å	1.39Å	Aromatic
CAH	CAP	sing	1.38Å	1.39Å	Aromatic
CAI	CAJ	doub	1.38Å	1.39Å	Aromatic
CAI	CAR	sing	1.39Å	1.39Å	Aromatic
CAJ	CAS	sing	1.39Å	1.39Å	Aromatic
SAV	CAT	sing	1.76Å	1.75Å
SAV	OAD	doub	1.42Å	1.50Å
SAV	NAN	sing	1.66Å	1.63Å
CAT	CAL	doub	1.38Å	1.39Å	Aromatic
FAG	CAR	sing	1.35Å	1.35Å
CAP	CAA	sing	1.51Å	1.53Å
CAP	CAQ	doub	1.38Å	1.39Å	Aromatic
CAR	CAM	doub	1.38Å	1.39Å	Aromatic
CAS	NAN	sing	1.39Å	1.33Å
CAS	CAU	doub	1.40Å	1.39Å	Aromatic
CAL	CAQ	sing	1.38Å	1.39Å	Aromatic
CAQ	CAB	sing	1.51Å	1.53Å
CAM	CAU	sing	1.40Å	1.39Å	Aromatic
CAU	CAO	sing	1.47Å	1.53Å
CAO	OAC	doub	1.22Å	1.25Å
CAO	OAF	sing	1.35Å	1.25Å
CAB	H1	sing	1.09Å	1.10Å
CAB	H2	sing	1.09Å	1.10Å
CAB	H3	sing	1.09Å	1.10Å
CAL	H4	sing	1.08Å	1.08Å
CAA	H5	sing	1.09Å	1.10Å
CAA	H6	sing	1.09Å	1.10Å
CAA	H7	sing	1.09Å	1.10Å
CAH	H8	sing	1.08Å	1.08Å
CAK	H9	sing	1.08Å	1.08Å
NAN	H10	sing	0.97Å	1.00Å
CAJ	H11	sing	1.08Å	1.08Å
CAI	H12	sing	1.08Å	1.08Å
CAM	H13	sing	1.08Å	1.08Å
OAF	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAE	SAV	CAT	109.5°	106.4°
OAE	SAV	OAD	109.3°	123.2°
OAE	SAV	NAN	110.0°	106.4°
CAH	CAK	CAT	119.8°	120.0°
CAK	CAH	CAP	120.1°	120.0°
CAK	CAH	H8	120.0°	120.0°
CAH	CAK	H9	120.1°	120.0°
CAK	CAT	SAV	120.1°	120.0°
CAK	CAT	CAL	120.2°	120.0°
CAT	CAK	H9	120.1°	120.1°
CAH	CAP	CAA	119.6°	120.0°
CAH	CAP	CAQ	120.1°	120.0°
CAP	CAH	H8	120.0°	120.0°
CAJ	CAI	CAR	120.0°	120.4°
CAI	CAJ	CAS	120.2°	120.1°
CAI	CAJ	H11	119.9°	119.9°
CAJ	CAI	H12	120.0°	119.8°
CAI	CAR	FAG	120.3°	119.9°
CAI	CAR	CAM	119.9°	120.3°
CAR	CAI	H12	120.0°	119.8°
CAJ	CAS	NAN	120.2°	120.2°
CAJ	CAS	CAU	119.7°	119.6°
CAS	CAJ	H11	119.9°	120.0°
CAT	SAV	OAD	109.1°	106.4°
CAT	SAV	NAN	109.7°	107.2°
SAV	CAT	CAL	119.7°	120.0°
OAD	SAV	NAN	109.1°	106.4°
SAV	NAN	CAS	121.4°	120.0°
SAV	NAN	H10	106.4°	120.0°
CAT	CAL	CAQ	120.0°	120.0°
CAT	CAL	H4	120.0°	120.0°
FAG	CAR	CAM	119.8°	119.8°
CAA	CAP	CAQ	120.3°	120.0°
CAP	CAA	H5	109.5°	109.5°
CAP	CAA	H6	109.4°	109.5°
CAP	CAA	H7	109.5°	109.5°
CAP	CAQ	CAL	119.9°	120.0°
CAP	CAQ	CAB	120.5°	120.0°
CAR	CAM	CAU	120.3°	119.9°
CAR	CAM	H13	119.9°	120.1°
NAN	CAS	CAU	120.1°	120.2°
CAS	NAN	H10	106.4°	120.0°
CAS	CAU	CAM	120.0°	119.6°
CAS	CAU	CAO	120.8°	120.2°
CAL	CAQ	CAB	119.7°	120.0°
CAQ	CAL	H4	120.0°	120.0°
CAQ	CAB	H1	109.5°	109.5°
CAQ	CAB	H2	109.5°	109.5°
CAQ	CAB	H3	109.5°	109.5°
CAM	CAU	CAO	119.2°	120.2°
CAU	CAM	H13	119.9°	120.1°
CAU	CAO	OAC	118.2°	120.0°
CAU	CAO	OAF	117.5°	120.0°
OAC	CAO	OAF	124.3°	120.0°
CAO	OAF	H14	109.5°	117.0°
H1	CAB	H2	109.5°	109.5°
H1	CAB	H3	109.5°	109.4°
H2	CAB	H3	109.4°	109.4°
H5	CAA	H6	109.5°	109.4°
H5	CAA	H7	109.4°	109.5°
H6	CAA	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAE	SAV	CAT	CAK	12.4°	23.5°
OAE	SAV	CAT	OAD	119.6°	132.9°
OAE	SAV	CAT	NAN	120.9°	113.5°
OAE	SAV	OAD	NAN	120.4°	123.0°
OAE	SAV	CAT	CAL	166.3°	156.7°
OAE	SAV	NAN	CAS	64.1°	173.7°
OAE	SAV	NAN	H10	174.2°	6.3°
CAH	CAK	CAT	H9	180.0°	179.8°
CAK	CAH	CAP	H8	180.0°	180.0°
CAH	CAK	CAT	SAV	179.6°	180.0°
CAH	CAK	CAT	CAL	1.0°	0.2°
CAK	CAH	CAP	CAA	179.9°	179.9°
CAK	CAH	CAP	CAQ	0.3°	0.0°
CAT	CAK	CAH	CAP	0.6°	0.2°
CAK	CAT	SAV	CAL	178.7°	179.8°
CAK	CAT	SAV	OAD	132.0°	156.4°
CAK	CAT	SAV	NAN	108.5°	90.0°
CAK	CAT	CAL	CAQ	0.9°	0.0°
CAK	CAT	CAL	H4	179.1°	179.9°
CAT	CAK	CAH	H8	179.4°	179.8°
CAH	CAP	CAA	CAQ	179.6°	179.9°
CAH	CAP	CAQ	CAL	0.2°	0.2°
CAH	CAP	CAQ	CAB	179.8°	180.0°
CAH	CAP	CAA	H5	90.2°	90.0°
CAH	CAP	CAA	H6	149.8°	30.0°
CAH	CAP	CAA	H7	29.8°	150.0°
CAP	CAH	CAK	H9	179.4°	180.0°
CAJ	CAI	CAR	H12	180.0°	180.0°
CAI	CAJ	CAS	H11	180.0°	180.0°
CAJ	CAI	CAR	FAG	180.0°	180.0°
CAJ	CAI	CAR	CAM	0.4°	0.0°
CAI	CAJ	CAS	NAN	178.5°	180.0°
CAI	CAJ	CAS	CAU	1.8°	0.3°
CAR	CAI	CAJ	CAS	1.3°	0.0°
CAI	CAR	FAG	CAM	179.6°	180.0°
CAI	CAR	CAM	CAU	0.1°	0.3°
CAR	CAI	CAJ	H11	178.8°	180.0°
CAI	CAR	CAM	H13	179.9°	180.0°
CAJ	CAS	NAN	SAV	59.8°	35.7°
CAJ	CAS	NAN	CAU	176.6°	179.7°
CAJ	CAS	CAU	CAM	1.5°	0.5°
CAJ	CAS	CAU	CAO	179.1°	179.7°
CAJ	CAS	NAN	H10	178.6°	144.3°
CAS	CAJ	CAI	H12	178.7°	179.9°
CAT	SAV	OAD	NAN	119.8°	114.1°
CAT	SAV	NAN	CAS	56.4°	60.2°
SAV	CAT	CAL	CAQ	179.6°	179.8°
SAV	CAT	CAL	H4	0.5°	0.2°
SAV	CAT	CAK	H9	0.4°	0.2°
CAT	SAV	NAN	H10	65.2°	119.8°
OAD	SAV	CAT	CAL	46.7°	23.8°
OAD	SAV	NAN	CAS	175.9°	53.3°
OAD	SAV	NAN	H10	54.2°	126.7°
NAN	SAV	CAT	CAL	72.8°	89.8°
SAV	NAN	CAS	H10	121.7°	180.0°
SAV	NAN	CAS	CAU	123.6°	144.5°
CAT	CAL	CAQ	CAP	0.5°	0.2°
CAT	CAL	CAQ	H4	180.0°	180.0°
CAT	CAL	CAQ	CAB	179.5°	179.9°
CAL	CAT	CAK	H9	179.0°	180.0°
FAG	CAR	CAM	CAU	179.7°	179.7°
FAG	CAR	CAI	H12	0.0°	0.1°
FAG	CAR	CAM	H13	0.3°	0.0°
CAA	CAP	CAQ	CAL	179.8°	179.8°
CAA	CAP	CAQ	CAB	0.1°	0.1°
CAP	CAA	H5	H6	120.0°	120.0°
CAP	CAA	H5	H7	120.0°	120.0°
CAP	CAA	H6	H7	120.0°	120.0°
CAA	CAP	CAH	H8	0.1°	0.0°
CAP	CAQ	CAL	CAB	180.0°	179.9°
CAP	CAQ	CAB	H1	90.0°	90.2°
CAP	CAQ	CAB	H2	150.0°	29.9°
CAP	CAQ	CAB	H3	30.0°	149.8°
CAP	CAQ	CAL	H4	179.5°	179.8°
CAQ	CAP	CAA	H5	90.2°	90.1°
CAQ	CAP	CAA	H6	29.8°	149.9°
CAQ	CAP	CAA	H7	149.8°	30.0°
CAQ	CAP	CAH	H8	179.8°	180.0°
CAR	CAM	CAU	CAS	0.7°	0.5°
CAR	CAM	CAU	H13	180.0°	179.7°
CAR	CAM	CAU	CAO	179.9°	179.7°
CAM	CAR	CAI	H12	179.6°	179.9°
NAN	CAS	CAU	CAM	178.2°	179.8°
NAN	CAS	CAU	CAO	2.4°	0.1°
NAN	CAS	CAJ	H11	1.6°	0.0°
CAS	CAU	CAM	CAO	179.4°	179.8°
CAS	CAU	CAO	OAC	22.0°	0.1°
CAS	CAU	CAO	OAF	160.1°	180.0°
CAU	CAS	NAN	H10	1.9°	35.4°
CAU	CAS	CAJ	H11	178.2°	179.8°
CAS	CAU	CAM	H13	179.3°	179.8°
CAL	CAQ	CAB	H1	90.0°	89.9°
CAL	CAQ	CAB	H2	30.0°	150.0°
CAL	CAQ	CAB	H3	150.0°	30.1°
CAQ	CAB	H1	H2	120.0°	120.1°
CAQ	CAB	H1	H3	120.0°	120.0°
CAQ	CAB	H2	H3	120.0°	120.0°
CAB	CAQ	CAL	H4	0.5°	0.1°
CAM	CAU	CAO	OAC	158.6°	179.8°
CAM	CAU	CAO	OAF	19.3°	0.2°
CAU	CAO	OAC	OAF	177.8°	179.9°
CAO	CAU	CAM	H13	0.1°	0.0°
CAU	CAO	OAF	H14	177.8°	180.0°
OAC	CAO	OAF	H14	0.0°	0.0°
H1	CAB	H2	H3	120.0°	119.9°
H5	CAA	H6	H7	120.0°	120.0°
H8	CAH	CAK	H9	0.6°	0.0°
H11	CAJ	CAI	H12	1.3°	0.0°

Release date:	2021-06-23
Definition date:	2020-06-10
Last modified:	2021-06-18
Release status:	REL
Processing site:	PDBE
Derived from:	6ZBZ