5Q1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
OAE	CAO	doub	1.21Å	1.25Å
CAO	OAA	sing	1.35Å	1.26Å
CAO	CAS	sing	1.48Å	1.56Å
CAI	CAS	doub	1.40Å	1.39Å	Aromatic
CAI	CAG	sing	1.38Å	1.41Å	Aromatic
CAS	CAJ	sing	1.40Å	1.38Å	Aromatic
CAG	CAR	doub	1.38Å	1.39Å	Aromatic
CAJ	CAH	doub	1.38Å	1.41Å	Aromatic
OAC	CAQ	doub	1.21Å	1.28Å
CAR	CAH	sing	1.38Å	1.39Å	Aromatic
CAR	CAM	sing	1.51Å	1.53Å
CAK	CAL	sing	1.53Å	1.55Å
CAK	CAQ	sing	1.51Å	1.55Å
CAL	CAT	sing	1.53Å	1.53Å
CAQ	NAN	sing	1.35Å	1.33Å
CAM	CAT	sing	1.53Å	1.56Å
CAT	CAP	sing	1.51Å	1.56Å
NAN	OAD	sing	1.42Å	1.39Å
OAB	CAP	doub	1.21Å	1.27Å
CAP	OAF	sing	1.34Å	1.27Å
CAG	H1	sing	1.08Å	1.08Å
CAI	H2	sing	1.08Å	1.08Å
OAA	H3	sing	0.97Å	0.95Å
CAJ	H4	sing	1.08Å	1.08Å
CAH	H5	sing	1.08Å	1.08Å
CAM	H6	sing	1.09Å	1.10Å
CAM	H7	sing	1.09Å	1.10Å
CAT	H8	sing	1.09Å	1.10Å
OAF	H9	sing	0.97Å	0.95Å
CAL	H10	sing	1.09Å	1.10Å
CAL	H11	sing	1.09Å	1.10Å
CAK	H12	sing	1.09Å	1.10Å
CAK	H13	sing	1.09Å	1.10Å
NAN	H14	sing	0.97Å	1.00Å
OAD	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
OAE	CAO	OAA	126.0°	120.0°
OAE	CAO	CAS	118.0°	120.0°
OAA	CAO	CAS	116.0°	120.0°
CAO	OAA	H3	109.5°	117.0°
CAO	CAS	CAI	121.0°	120.2°
CAO	CAS	CAJ	116.7°	120.1°
CAS	CAI	CAG	117.6°	119.9°
CAI	CAS	CAJ	122.3°	119.7°
CAS	CAI	H2	121.2°	120.1°
CAI	CAG	CAR	119.8°	120.1°
CAI	CAG	H1	120.1°	120.0°
CAG	CAI	H2	121.2°	120.0°
CAS	CAJ	CAH	120.4°	119.8°
CAS	CAJ	H4	119.8°	120.1°
CAG	CAR	CAH	122.7°	120.3°
CAG	CAR	CAM	119.9°	119.9°
CAR	CAG	H1	120.1°	119.9°
CAJ	CAH	CAR	117.2°	120.2°
CAH	CAJ	H4	119.8°	120.1°
CAJ	CAH	H5	121.4°	120.0°
OAC	CAQ	CAK	127.2°	120.0°
OAC	CAQ	NAN	121.0°	119.9°
CAH	CAR	CAM	117.4°	119.9°
CAR	CAH	H5	121.4°	119.8°
CAR	CAM	CAT	112.4°	109.5°
CAR	CAM	H6	108.7°	109.4°
CAR	CAM	H7	108.7°	109.5°
CAL	CAK	CAQ	115.9°	109.5°
CAK	CAL	CAT	115.5°	109.5°
CAK	CAL	H10	107.9°	109.4°
CAK	CAL	H11	108.0°	109.5°
CAL	CAK	H12	107.8°	109.5°
CAL	CAK	H13	107.9°	109.5°
CAK	CAQ	NAN	111.7°	120.0°
CAQ	CAK	H12	107.8°	109.4°
CAQ	CAK	H13	107.8°	109.5°
CAL	CAT	CAM	107.8°	109.5°
CAL	CAT	CAP	111.1°	109.5°
CAL	CAT	H8	111.2°	109.4°
CAT	CAL	H10	108.0°	109.5°
CAT	CAL	H11	107.9°	109.5°
CAQ	NAN	OAD	118.7°	120.0°
CAQ	NAN	H14	120.6°	120.0°
CAM	CAT	CAP	105.0°	109.5°
CAT	CAM	H6	108.7°	109.5°
CAT	CAM	H7	108.7°	109.5°
CAM	CAT	H8	110.7°	109.5°
CAT	CAP	OAB	115.4°	120.0°
CAT	CAP	OAF	116.0°	120.0°
CAP	CAT	H8	110.7°	109.5°
OAD	NAN	H14	120.7°	120.0°
NAN	OAD	H15	109.5°	114.0°
OAB	CAP	OAF	128.6°	120.0°
CAP	OAF	H9	109.5°	117.0°
H6	CAM	H7	109.5°	109.5°
H10	CAL	H11	109.5°	109.5°
H12	CAK	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
OAE	CAO	OAA	CAS	178.3°	180.0°
OAE	CAO	CAS	CAI	0.2°	0.0°
OAE	CAO	CAS	CAJ	177.7°	180.0°
OAE	CAO	OAA	H3	0.0°	0.0°
OAA	CAO	CAS	CAI	178.2°	180.0°
OAA	CAO	CAS	CAJ	3.8°	0.1°
CAO	CAS	CAI	CAJ	177.9°	179.9°
CAO	CAS	CAI	CAG	179.4°	180.0°
CAO	CAS	CAJ	CAH	178.5°	180.0°
CAO	CAS	CAI	H2	0.5°	0.1°
CAS	CAO	OAA	H3	178.3°	180.0°
CAO	CAS	CAJ	H4	1.5°	0.1°
CAS	CAI	CAG	H2	180.0°	180.0°
CAS	CAI	CAG	CAR	2.4°	0.0°
CAI	CAS	CAJ	CAH	0.5°	0.0°
CAS	CAI	CAG	H1	177.5°	179.7°
CAI	CAS	CAJ	H4	179.4°	179.9°
CAG	CAI	CAS	CAJ	2.7°	0.0°
CAI	CAG	CAR	H1	180.0°	179.7°
CAI	CAG	CAR	CAH	0.0°	0.0°
CAI	CAG	CAR	CAM	179.6°	179.7°
CAS	CAJ	CAH	H4	180.0°	179.9°
CAS	CAJ	CAH	CAR	1.9°	0.0°
CAJ	CAS	CAI	H2	177.3°	180.0°
CAS	CAJ	CAH	H5	178.1°	180.0°
CAG	CAR	CAH	CAJ	2.1°	0.0°
CAG	CAR	CAH	CAM	179.6°	179.7°
CAG	CAR	CAM	CAT	95.9°	95.7°
CAR	CAG	CAI	H2	177.6°	180.0°
CAG	CAR	CAH	H5	177.8°	180.0°
CAG	CAR	CAM	H6	143.6°	144.3°
CAG	CAR	CAM	H7	24.5°	24.3°
CAJ	CAH	CAR	H5	180.0°	180.0°
CAJ	CAH	CAR	CAM	177.5°	179.7°
OAC	CAQ	CAK	CAL	53.3°	0.0°
OAC	CAQ	CAK	NAN	176.6°	179.9°
OAC	CAQ	NAN	OAD	5.3°	0.1°
OAC	CAQ	CAK	H12	174.2°	119.9°
OAC	CAQ	CAK	H13	67.7°	120.0°
OAC	CAQ	NAN	H14	174.6°	180.0°
CAH	CAR	CAM	CAT	84.4°	84.6°
CAH	CAR	CAG	H1	179.9°	179.7°
CAR	CAH	CAJ	H4	178.1°	179.9°
CAH	CAR	CAM	H6	36.0°	35.4°
CAH	CAR	CAM	H7	155.1°	155.4°
CAR	CAM	CAT	CAL	69.4°	66.1°
CAR	CAM	CAT	H6	120.4°	120.0°
CAR	CAM	CAT	H7	120.4°	120.0°
CAR	CAM	CAT	CAP	172.0°	173.9°
CAM	CAR	CAG	H1	0.3°	0.0°
CAM	CAR	CAH	H5	2.6°	0.3°
CAR	CAM	H6	H7	118.7°	120.0°
CAR	CAM	CAT	H8	52.4°	53.9°
CAL	CAK	CAQ	H12	120.9°	120.0°
CAL	CAK	CAQ	H13	121.0°	120.0°
CAK	CAL	CAT	H10	120.9°	120.0°
CAK	CAL	CAT	H11	120.9°	120.0°
CAL	CAK	CAQ	NAN	130.1°	180.0°
CAK	CAL	CAT	CAM	173.6°	175.0°
CAK	CAL	CAT	CAP	59.0°	65.0°
CAK	CAL	CAT	H8	64.8°	55.0°
CAK	CAL	H10	H11	117.2°	120.0°
CAL	CAK	H12	H13	117.1°	120.0°
CAQ	CAK	CAL	CAT	49.8°	180.0°
CAK	CAQ	NAN	OAD	177.8°	180.0°
CAQ	CAK	CAL	H10	71.1°	60.0°
CAQ	CAK	CAL	H11	170.7°	60.0°
CAQ	CAK	H12	H13	117.1°	120.0°
CAK	CAQ	NAN	H14	2.2°	0.0°
CAL	CAT	CAM	CAP	118.6°	120.0°
CAL	CAT	CAM	H8	121.8°	120.0°
CAL	CAT	CAP	H8	124.1°	120.0°
CAL	CAT	CAP	OAB	41.2°	83.6°
CAL	CAT	CAP	OAF	140.3°	96.4°
CAL	CAT	CAM	H6	170.2°	173.9°
CAL	CAT	CAM	H7	51.0°	53.9°
CAT	CAL	H10	H11	117.2°	120.0°
CAT	CAL	CAK	H12	71.1°	60.1°
CAT	CAL	CAK	H13	170.7°	60.0°
CAQ	NAN	OAD	H14	180.0°	179.9°
NAN	CAQ	CAK	H12	9.2°	60.0°
NAN	CAQ	CAK	H13	109.0°	60.0°
CAQ	NAN	OAD	H15	2.6°	180.0°
CAM	CAT	CAP	H8	119.6°	120.0°
CAM	CAT	CAP	OAB	75.2°	36.4°
CAM	CAT	CAP	OAF	103.4°	143.6°
CAT	CAM	H6	H7	118.7°	120.0°
CAM	CAT	CAL	H10	65.5°	65.0°
CAM	CAT	CAL	H11	52.7°	55.0°
CAT	CAP	OAB	OAF	178.3°	180.0°
CAP	CAT	CAM	H6	51.6°	53.9°
CAP	CAT	CAM	H7	67.6°	66.2°
CAT	CAP	OAF	H9	178.3°	180.0°
CAP	CAT	CAL	H10	179.9°	55.0°
CAP	CAT	CAL	H11	61.9°	175.0°
OAB	CAP	CAT	H8	165.2°	156.4°
OAB	CAP	OAF	H9	0.0°	0.0°
OAF	CAP	CAT	H8	16.2°	23.6°
H1	CAG	CAI	H2	2.5°	0.3°
H4	CAJ	CAH	H5	1.9°	0.1°
H6	CAM	CAT	H8	68.0°	66.1°
H7	CAM	CAT	H8	172.9°	173.8°
H8	CAT	CAL	H10	56.0°	175.0°
H8	CAT	CAL	H11	174.3°	65.0°
H10	CAL	CAK	H12	168.0°	179.9°
H10	CAL	CAK	H13	49.8°	60.0°
H11	CAL	CAK	H12	49.7°	60.0°
H11	CAL	CAK	H13	68.4°	180.0°
H14	NAN	OAD	H15	177.4°	0.1°

Release date:	2016-04-27
Definition date:	2015-11-07
Last modified:	2016-04-22
Release status:	REL
Processing site:	EBI
Derived from:	5D29