RQ4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAE	CAQ	doub	1.21Å	1.26Å
F2	CAY	sing	1.40Å	1.46Å
CAQ	OAF	sing	1.35Å	1.25Å
CAQ	CAU	sing	1.48Å	1.53Å
CAY	F1	sing	1.40Å	1.49Å
CAY	CAX	sing	1.51Å	1.52Å
CAY	F3	sing	1.40Å	1.49Å
CAU	CAX	doub	1.40Å	1.40Å	Aromatic
CAU	CAM	sing	1.40Å	1.39Å	Aromatic
CAX	NAN	sing	1.32Å	1.34Å	Aromatic
CAM	CAV	doub	1.40Å	1.44Å	Aromatic
CAI	CAK	doub	1.38Å	1.39Å	Aromatic
CAI	CAG	sing	1.38Å	1.38Å	Aromatic
CAK	CAS	sing	1.39Å	1.41Å	Aromatic
CAG	CAH	doub	1.38Å	1.37Å	Aromatic
NAN	CAR	doub	1.32Å	1.31Å	Aromatic
CAV	CAR	sing	1.40Å	1.43Å	Aromatic
CAV	CAW	sing	1.48Å	1.42Å
NAO	CAW	doub	1.30Å	1.35Å	Aromatic
NAO	CAT	sing	1.32Å	1.39Å	Aromatic
CAR	CAA	sing	1.51Å	1.53Å
CAS	CAT	sing	1.48Å	1.41Å
CAS	CAJ	doub	1.39Å	1.42Å	Aromatic
CAW	SAP	sing	1.76Å	1.72Å	Aromatic
CAH	CAJ	sing	1.38Å	1.42Å	Aromatic
CAT	CAL	doub	1.35Å	1.35Å	Aromatic
CAL	SAP	sing	1.76Å	1.72Å	Aromatic
CAA	H1	sing	1.09Å	1.10Å
CAA	H2	sing	1.09Å	1.10Å
CAA	H3	sing	1.09Å	1.10Å
CAG	H4	sing	1.08Å	1.08Å
CAH	H5	sing	1.08Å	1.08Å
CAI	H6	sing	1.08Å	1.08Å
CAJ	H7	sing	1.08Å	1.08Å
CAK	H8	sing	1.08Å	1.08Å
CAL	H9	sing	1.08Å	1.08Å
CAM	H10	sing	1.08Å	1.08Å
OAF	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAE	CAQ	OAF	116.6°	120.0°
OAE	CAQ	CAU	126.2°	120.0°
F2	CAY	F1	109.5°	109.5°
F2	CAY	CAX	111.1°	109.5°
F2	CAY	F3	115.8°	109.5°
OAF	CAQ	CAU	117.2°	120.0°
CAQ	OAF	H11	109.5°	117.0°
CAQ	CAU	CAX	124.1°	120.5°
CAQ	CAU	CAM	117.7°	120.5°
F1	CAY	CAX	103.3°	109.5°
F1	CAY	F3	111.2°	109.5°
CAX	CAY	F3	105.1°	109.5°
CAY	CAX	CAU	124.9°	119.6°
CAY	CAX	NAN	114.9°	119.6°
CAX	CAU	CAM	118.2°	119.0°
CAU	CAX	NAN	120.2°	120.9°
CAU	CAM	CAV	120.7°	118.2°
CAU	CAM	H10	119.7°	120.9°
CAX	NAN	CAR	124.5°	122.0°
CAM	CAV	CAR	116.8°	119.0°
CAM	CAV	CAW	117.8°	120.5°
CAV	CAM	H10	119.7°	120.9°
CAK	CAI	CAG	121.3°	120.1°
CAI	CAK	CAS	119.3°	119.9°
CAK	CAI	H6	119.4°	119.9°
CAI	CAK	H8	120.4°	120.0°
CAI	CAG	CAH	119.2°	120.3°
CAI	CAG	H4	120.4°	119.9°
CAG	CAI	H6	119.4°	120.0°
CAK	CAS	CAT	119.5°	120.1°
CAK	CAS	CAJ	120.8°	119.8°
CAS	CAK	H8	120.4°	120.1°
CAG	CAH	CAJ	123.2°	120.1°
CAH	CAG	H4	120.4°	119.8°
CAG	CAH	H5	118.4°	119.9°
NAN	CAR	CAV	119.6°	120.9°
NAN	CAR	CAA	110.5°	119.5°
CAR	CAV	CAW	125.3°	120.5°
CAV	CAR	CAA	129.9°	119.5°
CAV	CAW	NAO	120.3°	125.3°
CAV	CAW	SAP	132.1°	125.3°
CAW	NAO	CAT	117.1°	117.1°
NAO	CAW	SAP	107.6°	109.4°
NAO	CAT	CAS	125.0°	122.3°
NAO	CAT	CAL	111.8°	115.4°
CAR	CAA	H1	109.5°	109.5°
CAR	CAA	H2	109.4°	109.4°
CAR	CAA	H3	109.4°	109.5°
CAT	CAS	CAJ	119.7°	120.1°
CAS	CAT	CAL	123.2°	122.3°
CAS	CAJ	CAH	116.3°	119.9°
CAS	CAJ	H7	121.8°	120.1°
CAW	SAP	CAL	93.2°	90.0°
CAJ	CAH	H5	118.4°	120.0°
CAH	CAJ	H7	121.9°	120.0°
CAT	CAL	SAP	110.3°	108.2°
CAT	CAL	H9	124.8°	125.9°
SAP	CAL	H9	124.8°	125.9°
H1	CAA	H2	109.5°	109.5°
H1	CAA	H3	109.5°	109.5°
H2	CAA	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAE	CAQ	OAF	CAU	179.8°	179.9°
OAE	CAQ	CAU	CAX	144.7°	5.6°
OAE	CAQ	CAU	CAM	35.4°	174.4°
OAE	CAQ	OAF	H11	0.0°	0.1°
F2	CAY	F1	CAX	118.5°	120.0°
F2	CAY	F1	F3	129.3°	120.0°
F2	CAY	CAX	F3	126.0°	120.0°
F2	CAY	CAX	CAU	43.0°	177.3°
F2	CAY	CAX	NAN	137.2°	2.7°
OAF	CAQ	CAU	CAX	35.5°	174.4°
OAF	CAQ	CAU	CAM	144.4°	5.5°
CAQ	CAU	CAX	CAY	0.0°	0.1°
CAQ	CAU	CAX	CAM	179.9°	179.9°
CAQ	CAU	CAX	NAN	179.8°	179.9°
CAQ	CAU	CAM	CAV	179.9°	179.9°
CAQ	CAU	CAM	H10	0.1°	0.2°
CAU	CAQ	OAF	H11	179.8°	180.0°
F1	CAY	CAX	F3	116.7°	120.0°
F1	CAY	CAX	CAU	160.4°	57.3°
F1	CAY	CAX	NAN	19.8°	122.7°
CAY	CAX	CAU	NAN	179.8°	180.0°
CAY	CAX	CAU	CAM	179.9°	180.0°
CAY	CAX	NAN	CAR	179.8°	179.7°
F3	CAY	CAX	CAU	83.0°	62.7°
F3	CAY	CAX	NAN	96.9°	117.3°
CAX	CAU	CAM	CAV	0.0°	0.0°
CAU	CAX	NAN	CAR	0.1°	0.3°
CAX	CAU	CAM	H10	180.0°	179.7°
CAM	CAU	CAX	NAN	0.1°	0.0°
CAU	CAM	CAV	H10	180.0°	179.7°
CAU	CAM	CAV	CAR	0.2°	0.2°
CAU	CAM	CAV	CAW	179.4°	179.7°
CAX	NAN	CAR	CAV	0.4°	0.5°
CAX	NAN	CAR	CAA	180.0°	180.0°
CAM	CAV	CAR	NAN	0.4°	0.5°
CAM	CAV	CAR	CAW	179.1°	179.9°
CAM	CAV	CAW	NAO	3.7°	133.5°
CAM	CAV	CAR	CAA	179.9°	180.0°
CAM	CAV	CAW	SAP	174.5°	46.4°
CAK	CAI	CAG	H6	180.0°	180.0°
CAI	CAK	CAS	H8	180.0°	179.5°
CAK	CAI	CAG	CAH	0.1°	0.0°
CAI	CAK	CAS	CAT	179.8°	179.9°
CAI	CAK	CAS	CAJ	0.3°	0.7°
CAK	CAI	CAG	H4	179.9°	179.7°
CAG	CAI	CAK	CAS	0.3°	0.5°
CAI	CAG	CAH	H4	180.0°	179.7°
CAI	CAG	CAH	CAJ	0.1°	0.3°
CAI	CAG	CAH	H5	179.9°	179.7°
CAG	CAI	CAK	H8	179.7°	179.9°
CAK	CAS	CAT	NAO	1.1°	0.0°
CAK	CAS	CAT	CAJ	179.5°	179.3°
CAK	CAS	CAJ	CAH	0.1°	0.4°
CAK	CAS	CAT	CAL	178.4°	180.0°
CAS	CAK	CAI	H6	179.7°	179.5°
CAK	CAS	CAJ	H7	179.9°	179.5°
CAG	CAH	CAJ	CAS	0.1°	0.1°
CAG	CAH	CAJ	H5	180.0°	179.9°
CAH	CAG	CAI	H6	179.9°	180.0°
CAG	CAH	CAJ	H7	179.9°	180.0°
NAN	CAR	CAV	CAA	179.5°	179.4°
NAN	CAR	CAV	CAW	179.5°	179.4°
NAN	CAR	CAA	H1	0.0°	96.0°
NAN	CAR	CAA	H2	120.0°	24.0°
NAN	CAR	CAA	H3	120.0°	144.0°
CAR	CAV	CAW	NAO	177.1°	46.6°
CAR	CAV	CAW	SAP	4.6°	133.5°
CAV	CAR	CAA	H1	179.6°	84.6°
CAV	CAR	CAA	H2	60.4°	155.5°
CAV	CAR	CAA	H3	59.6°	35.4°
CAR	CAV	CAM	H10	179.8°	180.0°
CAV	CAW	NAO	SAP	178.6°	179.9°
CAV	CAW	NAO	CAT	179.5°	180.0°
CAW	CAV	CAR	CAA	0.9°	0.0°
CAV	CAW	SAP	CAL	179.0°	179.9°
CAW	CAV	CAM	H10	0.6°	0.0°
CAW	NAO	CAT	CAS	179.8°	180.0°
CAW	NAO	CAT	CAL	0.7°	0.1°
NAO	CAW	SAP	CAL	0.6°	0.0°
NAO	CAT	CAS	CAL	179.5°	179.9°
NAO	CAT	CAS	CAJ	179.4°	179.4°
CAT	NAO	CAW	SAP	0.8°	0.1°
NAO	CAT	CAL	SAP	0.2°	0.1°
NAO	CAT	CAL	H9	179.8°	179.7°
CAR	CAA	H1	H2	120.0°	119.9°
CAR	CAA	H1	H3	120.0°	120.0°
CAR	CAA	H2	H3	120.0°	120.0°
CAT	CAS	CAJ	CAH	179.6°	179.8°
CAS	CAT	CAL	SAP	179.7°	180.0°
CAT	CAS	CAJ	H7	0.4°	0.1°
CAT	CAS	CAK	H8	0.2°	0.5°
CAS	CAT	CAL	H9	0.3°	0.2°
CAS	CAJ	CAH	H7	180.0°	179.9°
CAJ	CAS	CAT	CAL	1.1°	0.7°
CAS	CAJ	CAH	H5	179.9°	180.0°
CAJ	CAS	CAK	H8	179.7°	179.8°
CAW	SAP	CAL	CAT	0.3°	0.0°
CAW	SAP	CAL	H9	179.8°	179.8°
CAJ	CAH	CAG	H4	179.9°	180.0°
CAT	CAL	SAP	H9	180.0°	179.8°
H1	CAA	H2	H3	120.0°	120.0°
H4	CAG	CAH	H5	0.0°	0.0°
H4	CAG	CAI	H6	0.1°	0.3°
H5	CAH	CAJ	H7	0.1°	0.1°
H6	CAI	CAK	H8	0.2°	0.0°

Release date:	2020-07-15
Definition date:	2020-02-20
Last modified:	2020-07-10
Release status:	REL
Processing site:	RCSB
Derived from:	6VVB