ROD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAI	CAH	doub	1.38Å	1.41Å	Aromatic
CAI	CAK	sing	1.38Å	1.37Å	Aromatic
CAH	CAJ	sing	1.38Å	1.40Å	Aromatic
CAK	CAR	doub	1.38Å	1.40Å	Aromatic
CAJ	CAQ	doub	1.38Å	1.38Å	Aromatic
CAR	CAQ	sing	1.38Å	1.45Å	Aromatic
CAR	CAW	sing	1.51Å	1.46Å
CAQ	CAL	sing	1.51Å	1.50Å
FAE	CAW	sing	1.40Å	1.34Å
FAF	CAW	sing	1.40Å	1.31Å
CAW	FAG	sing	1.40Å	1.33Å
CAL	CAM	sing	1.53Å	1.56Å
CAM	CAT	sing	1.51Å	1.51Å
OAC	CAV	doub	1.22Å	1.21Å
CAT	CAV	sing	1.47Å	1.44Å
CAT	CAS	doub	1.36Å	1.40Å
CAV	NAO	sing	1.35Å	1.38Å
CAS	CAP	sing	1.48Å	1.44Å
CAS	NAN	sing	1.38Å	1.43Å
NAO	CAU	sing	1.35Å	1.37Å
OAD	CAP	doub	1.21Å	1.24Å
CAP	OAA	sing	1.35Å	1.26Å
NAN	CAU	sing	1.34Å	1.40Å
CAU	OAB	doub	1.22Å	1.23Å
OAA	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
CAJ	H8	sing	1.08Å	1.08Å
CAH	H9	sing	1.08Å	1.08Å
CAI	H10	sing	1.08Å	1.08Å
CAK	H11	sing	1.08Å	1.08Å
NAN	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAH	CAI	CAK	122.2°	120.0°
CAI	CAH	CAJ	116.2°	120.0°
CAI	CAH	H9	121.9°	120.0°
CAH	CAI	H10	118.9°	120.0°
CAI	CAK	CAR	121.5°	120.0°
CAK	CAI	H10	118.9°	120.0°
CAI	CAK	H11	119.2°	120.0°
CAH	CAJ	CAQ	123.4°	120.0°
CAH	CAJ	H8	118.3°	120.0°
CAJ	CAH	H9	121.9°	120.0°
CAK	CAR	CAQ	117.6°	120.0°
CAK	CAR	CAW	118.3°	120.0°
CAR	CAK	H11	119.3°	120.1°
CAJ	CAQ	CAR	118.6°	120.0°
CAJ	CAQ	CAL	116.3°	119.9°
CAQ	CAJ	H8	118.3°	120.0°
CAQ	CAR	CAW	124.1°	120.0°
CAR	CAQ	CAL	124.8°	120.0°
CAR	CAW	FAE	112.6°	109.5°
CAR	CAW	FAF	110.8°	109.5°
CAR	CAW	FAG	111.9°	109.5°
CAQ	CAL	CAM	111.7°	109.5°
CAQ	CAL	H6	108.9°	109.4°
CAQ	CAL	H7	108.9°	109.5°
FAE	CAW	FAF	105.5°	109.5°
FAE	CAW	FAG	107.6°	109.5°
FAF	CAW	FAG	108.1°	109.5°
CAL	CAM	CAT	105.0°	109.5°
CAL	CAM	H4	110.6°	109.4°
CAL	CAM	H5	110.6°	109.4°
CAM	CAL	H6	108.9°	109.5°
CAM	CAL	H7	108.9°	109.5°
CAM	CAT	CAV	124.5°	120.8°
CAM	CAT	CAS	120.4°	120.8°
CAT	CAM	H4	110.6°	109.5°
CAT	CAM	H5	110.6°	109.5°
OAC	CAV	CAT	125.5°	120.6°
OAC	CAV	NAO	113.3°	120.6°
CAV	CAT	CAS	115.1°	118.4°
CAT	CAV	NAO	121.2°	118.8°
CAT	CAS	CAP	125.1°	120.3°
CAT	CAS	NAN	122.6°	119.4°
CAV	NAO	CAU	123.7°	120.4°
CAV	NAO	H2	118.2°	119.8°
CAP	CAS	NAN	112.1°	120.3°
CAS	CAP	OAD	118.9°	120.0°
CAS	CAP	OAA	120.4°	120.0°
CAS	NAN	CAU	120.3°	121.2°
CAS	NAN	H12	119.9°	119.4°
NAO	CAU	NAN	117.0°	121.7°
NAO	CAU	OAB	122.4°	119.1°
CAU	NAO	H2	118.1°	119.7°
OAD	CAP	OAA	120.7°	120.0°
CAP	OAA	H1	109.5°	117.0°
NAN	CAU	OAB	120.6°	119.2°
CAU	NAN	H12	119.9°	119.3°
H4	CAM	H5	109.5°	109.4°
H6	CAL	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAH	CAI	CAK	H10	180.0°	180.0°
CAI	CAH	CAJ	H9	180.0°	180.0°
CAH	CAI	CAK	CAR	4.9°	0.2°
CAI	CAH	CAJ	CAQ	7.9°	0.0°
CAI	CAH	CAJ	H8	172.1°	180.0°
CAH	CAI	CAK	H11	175.1°	180.0°
CAK	CAI	CAH	CAJ	7.4°	0.0°
CAI	CAK	CAR	H11	180.0°	179.8°
CAI	CAK	CAR	CAQ	2.3°	0.5°
CAI	CAK	CAR	CAW	177.5°	180.0°
CAK	CAI	CAH	H9	172.6°	180.0°
CAH	CAJ	CAQ	H8	180.0°	179.9°
CAH	CAJ	CAQ	CAR	5.7°	0.3°
CAH	CAJ	CAQ	CAL	179.6°	180.0°
CAJ	CAH	CAI	H10	172.6°	180.0°
CAK	CAR	CAQ	CAJ	2.6°	0.6°
CAK	CAR	CAQ	CAW	179.8°	179.5°
CAK	CAR	CAQ	CAL	175.9°	179.8°
CAK	CAR	CAW	FAE	5.3°	115.8°
CAK	CAR	CAW	FAF	112.6°	124.3°
CAK	CAR	CAW	FAG	126.6°	4.2°
CAR	CAK	CAI	H10	175.1°	179.8°
CAJ	CAQ	CAR	CAL	173.3°	179.7°
CAJ	CAQ	CAR	CAW	177.2°	180.0°
CAJ	CAQ	CAL	CAM	82.5°	89.8°
CAJ	CAQ	CAL	H6	157.1°	150.2°
CAJ	CAQ	CAL	H7	37.8°	30.3°
CAQ	CAJ	CAH	H9	172.1°	180.0°
CAQ	CAR	CAW	FAE	174.4°	64.8°
CAQ	CAR	CAW	FAF	67.6°	55.2°
CAQ	CAR	CAW	FAG	53.1°	175.3°
CAR	CAQ	CAL	CAM	90.9°	89.9°
CAR	CAQ	CAL	H6	29.4°	30.1°
CAR	CAQ	CAL	H7	148.7°	150.1°
CAR	CAQ	CAJ	H8	174.3°	179.7°
CAQ	CAR	CAK	H11	177.7°	179.7°
CAW	CAR	CAQ	CAL	3.8°	0.3°
CAR	CAW	FAE	FAF	121.0°	120.0°
CAR	CAW	FAE	FAG	123.8°	120.0°
CAR	CAW	FAF	FAG	123.0°	120.0°
CAW	CAR	CAK	H11	2.5°	0.2°
CAQ	CAL	CAM	H6	120.3°	120.0°
CAQ	CAL	CAM	H7	120.3°	120.1°
CAQ	CAL	CAM	CAT	171.3°	173.4°
CAQ	CAL	CAM	H4	69.4°	53.4°
CAQ	CAL	CAM	H5	52.0°	66.5°
CAQ	CAL	H6	H7	119.0°	120.0°
CAL	CAQ	CAJ	H8	0.4°	0.1°
FAE	CAW	FAF	FAG	114.9°	120.0°
CAL	CAM	CAT	H4	119.3°	120.0°
CAL	CAM	CAT	H5	119.3°	120.0°
CAL	CAM	CAT	CAV	69.0°	89.1°
CAL	CAM	CAT	CAS	110.5°	91.4°
CAL	CAM	H4	H5	122.1°	119.9°
CAM	CAL	H6	H7	119.0°	120.0°
CAM	CAT	CAV	OAC	1.7°	0.2°
CAM	CAT	CAV	CAS	179.5°	179.5°
CAM	CAT	CAV	NAO	177.5°	180.0°
CAM	CAT	CAS	CAP	2.0°	0.3°
CAM	CAT	CAS	NAN	176.1°	180.0°
CAT	CAM	H4	H5	122.1°	120.1°
CAT	CAM	CAL	H6	50.9°	66.6°
CAT	CAM	CAL	H7	68.4°	53.4°
OAC	CAV	CAT	NAO	179.2°	179.8°
OAC	CAV	CAT	CAS	178.8°	179.8°
OAC	CAV	NAO	CAU	177.4°	180.0°
OAC	CAV	NAO	H2	2.6°	0.0°
CAV	CAT	CAS	CAP	177.5°	179.8°
CAV	CAT	CAS	NAN	3.4°	0.5°
CAT	CAV	NAO	CAU	1.9°	0.2°
CAT	CAV	NAO	H2	178.1°	179.8°
CAV	CAT	CAM	H4	50.3°	150.9°
CAV	CAT	CAM	H5	171.7°	30.9°
CAS	CAT	CAV	NAO	2.0°	0.4°
CAT	CAS	CAP	NAN	174.6°	179.7°
CAT	CAS	CAP	OAD	57.4°	6.4°
CAT	CAS	CAP	OAA	124.0°	173.5°
CAT	CAS	NAN	CAU	1.1°	0.3°
CAS	CAT	CAM	H4	130.2°	28.6°
CAS	CAT	CAM	H5	8.8°	148.6°
CAT	CAS	NAN	H12	178.9°	179.7°
CAV	NAO	CAU	H2	180.0°	180.0°
CAV	NAO	CAU	NAN	4.2°	0.0°
CAV	NAO	CAU	OAB	176.3°	179.9°
CAS	CAP	OAD	OAA	178.6°	179.9°
CAP	CAS	NAN	CAU	175.9°	180.0°
CAS	CAP	OAA	H1	178.6°	180.0°
CAP	CAS	NAN	H12	4.1°	0.0°
CAS	NAN	CAU	NAO	2.7°	0.1°
NAN	CAS	CAP	OAD	127.9°	173.3°
NAN	CAS	CAP	OAA	50.7°	6.8°
CAS	NAN	CAU	H12	180.0°	180.0°
CAS	NAN	CAU	OAB	177.8°	180.0°
NAO	CAU	NAN	OAB	179.5°	179.9°
NAO	CAU	NAN	H12	177.3°	180.0°
OAD	CAP	OAA	H1	0.0°	0.1°
NAN	CAU	NAO	H2	175.8°	180.0°
OAB	CAU	NAO	H2	3.7°	0.0°
OAB	CAU	NAN	H12	2.2°	0.1°
H4	CAM	CAL	H6	170.2°	173.4°
H4	CAM	CAL	H7	50.9°	66.7°
H5	CAM	CAL	H6	68.4°	53.5°
H5	CAM	CAL	H7	172.3°	173.4°
H8	CAJ	CAH	H9	7.9°	0.0°
H9	CAH	CAI	H10	7.4°	0.0°
H10	CAI	CAK	H11	4.9°	0.1°

Release date:	2013-12-04
Definition date:	2012-12-03
Last modified:	2013-11-29
Release status:	REL
Processing site:	PDBJ
Derived from:	3W2N