XRO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAI	CAG	doub	1.38Å	1.46Å	Aromatic
CAI	CAR	sing	1.38Å	1.39Å	Aromatic
CAG	CAQ	sing	1.38Å	1.36Å	Aromatic
CAR	CAL	sing	1.51Å	1.42Å
CAR	CAJ	doub	1.38Å	1.40Å	Aromatic
CAL	CAM	sing	1.53Å	1.56Å
CAQ	CAK	sing	1.51Å	1.51Å
CAQ	CAH	doub	1.38Å	1.40Å	Aromatic
CAK	CAF	sing	1.47Å	1.54Å
CAJ	CAH	sing	1.38Å	1.41Å	Aromatic
CAF	NAA	trip	1.14Å	1.12Å
CAM	CAT	sing	1.51Å	1.44Å
OAD	CAV	doub	1.22Å	1.25Å
CAT	CAV	sing	1.47Å	1.42Å
CAT	CAS	doub	1.36Å	1.38Å
CAV	NAO	sing	1.35Å	1.43Å
OAE	CAP	doub	1.21Å	1.26Å
CAS	CAP	sing	1.48Å	1.55Å
CAS	NAN	sing	1.38Å	1.40Å
CAP	OAB	sing	1.35Å	1.23Å
NAO	CAU	sing	1.35Å	1.39Å
NAN	CAU	sing	1.34Å	1.34Å
CAU	OAC	doub	1.22Å	1.22Å
OAB	H1	sing	0.97Å	0.95Å
NAO	H2	sing	0.97Å	1.00Å
CAM	H4	sing	1.09Å	1.10Å
CAM	H5	sing	1.09Å	1.10Å
CAL	H6	sing	1.09Å	1.10Å
CAL	H7	sing	1.09Å	1.10Å
CAI	H8	sing	1.08Å	1.08Å
CAG	H9	sing	1.08Å	1.08Å
CAK	H10	sing	1.09Å	1.10Å
CAK	H11	sing	1.09Å	1.10Å
CAH	H12	sing	1.08Å	1.08Å
CAJ	H13	sing	1.08Å	1.08Å
NAN	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAG	CAI	CAR	119.5°	120.0°
CAI	CAG	CAQ	122.3°	120.0°
CAG	CAI	H8	120.2°	120.0°
CAI	CAG	H9	118.8°	120.0°
CAI	CAR	CAL	122.5°	120.0°
CAI	CAR	CAJ	116.6°	120.0°
CAR	CAI	H8	120.3°	120.0°
CAG	CAQ	CAK	124.4°	120.0°
CAG	CAQ	CAH	118.5°	120.1°
CAQ	CAG	H9	118.8°	120.0°
CAL	CAR	CAJ	120.9°	120.0°
CAR	CAL	CAM	111.0°	109.5°
CAR	CAL	H6	109.1°	109.4°
CAR	CAL	H7	109.1°	109.4°
CAR	CAJ	CAH	123.7°	120.0°
CAR	CAJ	H13	118.1°	120.0°
CAL	CAM	CAT	114.4°	109.5°
CAL	CAM	H4	108.2°	109.5°
CAL	CAM	H5	108.2°	109.4°
CAM	CAL	H6	109.1°	109.5°
CAM	CAL	H7	109.1°	109.5°
CAK	CAQ	CAH	117.0°	120.0°
CAQ	CAK	CAF	105.4°	109.4°
CAQ	CAK	H10	110.5°	109.5°
CAQ	CAK	H11	110.5°	109.5°
CAQ	CAH	CAJ	119.1°	120.0°
CAQ	CAH	H12	120.5°	120.1°
CAK	CAF	NAA	177.2°	179.9°
CAF	CAK	H10	110.5°	109.5°
CAF	CAK	H11	110.5°	109.5°
CAJ	CAH	H12	120.4°	120.0°
CAH	CAJ	H13	118.2°	120.0°
CAM	CAT	CAV	117.3°	120.8°
CAM	CAT	CAS	124.1°	120.8°
CAT	CAM	H4	108.2°	109.5°
CAT	CAM	H5	108.2°	109.5°
OAD	CAV	CAT	124.9°	120.6°
OAD	CAV	NAO	119.5°	120.5°
CAV	CAT	CAS	117.7°	118.4°
CAT	CAV	NAO	115.5°	118.9°
CAT	CAS	CAP	125.8°	120.3°
CAT	CAS	NAN	122.4°	119.4°
CAV	NAO	CAU	126.1°	120.4°
CAV	NAO	H2	117.0°	119.8°
OAE	CAP	CAS	115.9°	120.0°
OAE	CAP	OAB	128.3°	120.0°
CAP	CAS	NAN	111.7°	120.3°
CAS	CAP	OAB	115.7°	120.0°
CAS	NAN	CAU	122.2°	121.2°
CAS	NAN	H14	118.9°	119.4°
CAP	OAB	H1	109.5°	117.0°
NAO	CAU	NAN	115.1°	121.7°
NAO	CAU	OAC	121.4°	119.1°
CAU	NAO	H2	117.0°	119.8°
NAN	CAU	OAC	123.2°	119.2°
CAU	NAN	H14	118.9°	119.4°
H4	CAM	H5	109.5°	109.5°
H6	CAL	H7	109.5°	109.5°
H10	CAK	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAG	CAI	CAR	H8	180.0°	179.9°
CAI	CAG	CAQ	H9	180.0°	179.9°
CAG	CAI	CAR	CAL	174.7°	180.0°
CAG	CAI	CAR	CAJ	5.6°	0.3°
CAI	CAG	CAQ	CAK	179.4°	180.0°
CAI	CAG	CAQ	CAH	2.6°	0.0°
CAR	CAI	CAG	CAQ	2.0°	0.0°
CAI	CAR	CAL	CAJ	179.7°	179.6°
CAI	CAR	CAL	CAM	88.8°	89.7°
CAI	CAR	CAJ	CAH	5.0°	0.5°
CAI	CAR	CAL	H6	150.9°	150.3°
CAI	CAR	CAL	H7	31.4°	30.3°
CAR	CAI	CAG	H9	178.0°	179.9°
CAI	CAR	CAJ	H13	175.0°	179.7°
CAG	CAQ	CAK	CAH	176.8°	180.0°
CAG	CAQ	CAK	CAF	74.2°	90.0°
CAG	CAQ	CAH	CAJ	3.4°	0.2°
CAQ	CAG	CAI	H8	178.0°	180.0°
CAG	CAQ	CAK	H10	45.2°	150.0°
CAG	CAQ	CAK	H11	166.4°	30.0°
CAG	CAQ	CAH	H12	176.6°	180.0°
CAR	CAL	CAM	H6	120.2°	120.0°
CAR	CAL	CAM	H7	120.3°	120.0°
CAL	CAR	CAJ	CAH	175.3°	179.8°
CAR	CAL	CAM	CAT	64.7°	180.0°
CAR	CAL	CAM	H4	174.6°	60.0°
CAR	CAL	CAM	H5	56.0°	60.0°
CAR	CAL	H6	H7	119.3°	120.0°
CAL	CAR	CAI	H8	5.3°	0.1°
CAL	CAR	CAJ	H13	4.7°	0.1°
CAJ	CAR	CAL	CAM	91.5°	90.0°
CAR	CAJ	CAH	CAQ	0.4°	0.4°
CAR	CAJ	CAH	H13	180.0°	179.8°
CAJ	CAR	CAL	H6	28.7°	30.1°
CAJ	CAR	CAL	H7	148.3°	150.0°
CAJ	CAR	CAI	H8	174.4°	179.7°
CAR	CAJ	CAH	H12	179.6°	179.7°
CAL	CAM	CAT	H4	120.7°	120.0°
CAL	CAM	CAT	H5	120.7°	119.9°
CAL	CAM	CAT	CAV	67.3°	88.2°
CAL	CAM	CAT	CAS	101.4°	91.3°
CAL	CAM	H4	H5	117.7°	119.9°
CAM	CAL	H6	H7	119.3°	120.0°
CAQ	CAK	CAF	H10	119.4°	120.0°
CAQ	CAK	CAF	H11	119.4°	120.0°
CAK	CAQ	CAH	CAJ	179.6°	179.8°
CAQ	CAK	CAF	NAA	46.2°	164.0°
CAK	CAQ	CAG	H9	0.6°	0.0°
CAQ	CAK	H10	H11	121.9°	120.0°
CAK	CAQ	CAH	H12	0.4°	0.0°
CAH	CAQ	CAK	CAF	109.0°	90.0°
CAQ	CAH	CAJ	H12	180.0°	179.8°
CAH	CAQ	CAG	H9	177.4°	180.0°
CAH	CAQ	CAK	H10	131.7°	30.0°
CAH	CAQ	CAK	H11	10.4°	150.0°
CAQ	CAH	CAJ	H13	179.6°	179.8°
CAF	CAK	H10	H11	121.8°	120.0°
NAA	CAF	CAK	H10	165.5°	44.0°
NAA	CAF	CAK	H11	73.2°	76.1°
CAM	CAT	CAV	OAD	8.0°	0.3°
CAM	CAT	CAV	CAS	169.4°	179.5°
CAM	CAT	CAV	NAO	176.0°	180.0°
CAM	CAT	CAS	CAP	5.4°	0.3°
CAM	CAT	CAS	NAN	178.6°	179.9°
CAT	CAM	H4	H5	117.8°	120.0°
CAT	CAM	CAL	H6	55.6°	59.9°
CAT	CAM	CAL	H7	175.1°	60.1°
OAD	CAV	CAT	NAO	175.9°	179.7°
OAD	CAV	CAT	CAS	177.5°	179.8°
OAD	CAV	NAO	CAU	179.4°	180.0°
OAD	CAV	NAO	H2	0.6°	0.1°
CAV	CAT	CAS	CAP	174.0°	179.8°
CAV	CAT	CAS	NAN	10.0°	0.5°
CAT	CAV	NAO	CAU	4.5°	0.3°
CAT	CAV	NAO	H2	175.6°	179.8°
CAV	CAT	CAM	H4	53.4°	31.8°
CAV	CAT	CAM	H5	172.0°	151.9°
CAS	CAT	CAV	NAO	6.6°	0.5°
CAT	CAS	CAP	OAE	46.7°	6.3°
CAT	CAS	CAP	NAN	176.3°	179.6°
CAT	CAS	CAP	OAB	132.6°	173.7°
CAT	CAS	NAN	CAU	10.9°	0.3°
CAS	CAT	CAM	H4	137.9°	148.7°
CAS	CAT	CAM	H5	19.3°	28.6°
CAT	CAS	NAN	H14	169.1°	179.8°
CAV	NAO	CAU	H2	180.0°	179.9°
CAV	NAO	CAU	NAN	4.8°	0.1°
CAV	NAO	CAU	OAC	178.3°	180.0°
OAE	CAP	CAS	OAB	179.3°	180.0°
OAE	CAP	CAS	NAN	129.7°	174.0°
OAE	CAP	OAB	H1	0.0°	0.0°
CAP	CAS	NAN	CAU	172.6°	180.0°
CAS	CAP	OAB	H1	179.2°	179.9°
CAP	CAS	NAN	H14	7.4°	0.1°
NAN	CAS	CAP	OAB	51.0°	5.9°
CAS	NAN	CAU	NAO	7.6°	0.1°
CAS	NAN	CAU	H14	180.0°	179.9°
CAS	NAN	CAU	OAC	179.1°	179.9°
NAO	CAU	NAN	OAC	173.3°	180.0°
NAO	CAU	NAN	H14	172.4°	180.0°
NAN	CAU	NAO	H2	175.2°	180.0°
OAC	CAU	NAO	H2	1.8°	0.1°
OAC	CAU	NAN	H14	0.9°	0.1°
H4	CAM	CAL	H6	65.2°	180.0°
H4	CAM	CAL	H7	54.3°	60.0°
H5	CAM	CAL	H6	176.3°	60.0°
H5	CAM	CAL	H7	64.2°	180.0°
H8	CAI	CAG	H9	2.1°	0.0°
H12	CAH	CAJ	H13	0.4°	0.0°

Release date:	2013-11-27
Definition date:	2012-11-27
Last modified:	2013-11-22
Release status:	REL
Processing site:	PDBJ
Derived from:	3W1X