D80

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAF	CAD	sing	1.36Å	1.38Å	Aromatic
CAF	CAE	doub	1.39Å	1.39Å	Aromatic
CAD	CAB	doub	1.40Å	1.37Å	Aromatic
OAM	CAL	sing	1.34Å	1.36Å	Aromatic
OAM	CAJ	sing	1.34Å	1.32Å	Aromatic
CAN	CAO	sing	1.53Å	1.51Å
CAN	CAL	sing	1.51Å	1.49Å
CAO	CAP	sing	1.53Å	1.52Å
CAE	CAC	sing	1.36Å	1.38Å	Aromatic
CAL	NAK	doub	1.30Å	1.34Å	Aromatic
CAB	CAJ	sing	1.41Å	1.39Å	Aromatic
CAB	CAA	sing	1.42Å	1.39Å	Aromatic
CAJ	CAH	doub	1.39Å	1.47Å	Aromatic
CAC	CAA	doub	1.40Å	1.38Å	Aromatic
CAA	NAI	sing	1.34Å	1.34Å	Aromatic
NAK	CAH	sing	1.36Å	1.36Å	Aromatic
CAH	CAG	sing	1.41Å	1.48Å	Aromatic
CAP	CAQ	sing	1.53Å	1.51Å
NAI	CAG	doub	1.32Å	1.35Å	Aromatic
CAG	NAR	sing	1.38Å	1.34Å
NAR	H1	sing	0.97Å	1.00Å
NAR	H2	sing	0.97Å	1.00Å
CAC	H3	sing	1.08Å	1.08Å
CAE	H4	sing	1.08Å	1.08Å
CAF	H5	sing	1.08Å	1.08Å
CAD	H6	sing	1.08Å	1.08Å
CAN	H7	sing	1.09Å	1.10Å
CAN	H8	sing	1.09Å	1.10Å
CAO	H9	sing	1.09Å	1.10Å
CAO	H10	sing	1.09Å	1.10Å
CAP	H11	sing	1.09Å	1.10Å
CAP	H12	sing	1.09Å	1.10Å
CAQ	H13	sing	1.09Å	1.10Å
CAQ	H14	sing	1.09Å	1.10Å
CAQ	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CAD	CAF	CAE	120.2°	120.8°
CAF	CAD	CAB	120.6°	119.7°
CAD	CAF	H5	119.9°	119.6°
CAF	CAD	H6	119.7°	120.1°
CAF	CAE	CAC	119.4°	120.9°
CAF	CAE	H4	120.3°	119.5°
CAE	CAF	H5	119.9°	119.6°
CAD	CAB	CAJ	121.3°	121.5°
CAD	CAB	CAA	118.9°	119.7°
CAB	CAD	H6	119.7°	120.1°
CAL	OAM	CAJ	110.0°	108.1°
OAM	CAL	CAN	127.7°	125.0°
OAM	CAL	NAK	108.9°	110.0°
OAM	CAJ	CAB	133.6°	135.1°
OAM	CAJ	CAH	106.3°	106.5°
CAO	CAN	CAL	109.8°	109.5°
CAN	CAO	CAP	115.9°	109.5°
CAO	CAN	H7	109.4°	109.5°
CAO	CAN	H8	109.4°	109.5°
CAN	CAO	H9	107.9°	109.4°
CAN	CAO	H10	107.9°	109.5°
CAN	CAL	NAK	123.2°	124.9°
CAL	CAN	H7	109.4°	109.4°
CAL	CAN	H8	109.4°	109.5°
CAO	CAP	CAQ	114.0°	109.5°
CAP	CAO	H9	107.8°	109.4°
CAP	CAO	H10	107.8°	109.5°
CAO	CAP	H11	108.3°	109.4°
CAO	CAP	H12	108.3°	109.5°
CAE	CAC	CAA	119.5°	119.9°
CAE	CAC	H3	120.2°	120.0°
CAC	CAE	H4	120.3°	119.6°
CAL	NAK	CAH	109.4°	108.7°
CAJ	CAB	CAA	119.8°	118.8°
CAB	CAJ	CAH	120.1°	118.4°
CAB	CAA	CAC	121.3°	119.0°
CAB	CAA	NAI	122.0°	120.4°
CAJ	CAH	NAK	105.1°	106.6°
CAJ	CAH	CAG	115.8°	119.3°
CAC	CAA	NAI	116.7°	120.6°
CAA	CAC	H3	120.2°	120.1°
CAA	NAI	CAG	123.0°	122.0°
NAK	CAH	CAG	139.1°	134.1°
CAH	CAG	NAI	119.4°	121.1°
CAH	CAG	NAR	119.4°	119.5°
CAQ	CAP	H11	108.3°	109.4°
CAQ	CAP	H12	108.3°	109.5°
CAP	CAQ	H13	109.5°	109.5°
CAP	CAQ	H14	109.4°	109.5°
CAP	CAQ	H15	109.5°	109.5°
NAI	CAG	NAR	121.2°	119.5°
CAG	NAR	H1	109.5°	120.0°
CAG	NAR	H2	109.5°	120.0°
H1	NAR	H2	109.5°	120.0°
H7	CAN	H8	109.5°	109.5°
H9	CAO	H10	109.5°	109.5°
H11	CAP	H12	109.5°	109.5°
H13	CAQ	H14	109.5°	109.5°
H13	CAQ	H15	109.5°	109.4°
H14	CAQ	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CAD	CAF	CAE	H5	180.0°	179.9°
CAF	CAD	CAB	H6	180.0°	180.0°
CAD	CAF	CAE	CAC	1.3°	0.0°
CAF	CAD	CAB	CAJ	179.6°	180.0°
CAF	CAD	CAB	CAA	1.8°	0.0°
CAD	CAF	CAE	H4	178.8°	180.0°
CAE	CAF	CAD	CAB	1.9°	0.0°
CAF	CAE	CAC	H4	180.0°	180.0°
CAF	CAE	CAC	CAA	0.6°	0.0°
CAF	CAE	CAC	H3	179.4°	180.0°
CAE	CAF	CAD	H6	178.1°	180.0°
CAD	CAB	CAJ	OAM	0.7°	0.0°
CAD	CAB	CAJ	CAA	178.5°	180.0°
CAD	CAB	CAJ	CAH	179.3°	179.8°
CAD	CAB	CAA	CAC	1.2°	0.0°
CAD	CAB	CAA	NAI	179.1°	180.0°
CAB	CAD	CAF	H5	178.1°	180.0°
OAM	CAL	CAN	CAO	59.3°	90.0°
OAM	CAL	CAN	NAK	174.8°	179.8°
CAL	OAM	CAJ	CAB	177.4°	180.0°
CAL	OAM	CAJ	CAH	3.9°	0.3°
OAM	CAL	NAK	CAH	5.0°	0.0°
OAM	CAL	CAN	H7	179.3°	30.0°
OAM	CAL	CAN	H8	60.8°	150.0°
CAJ	OAM	CAL	CAN	178.9°	180.0°
CAJ	OAM	CAL	NAK	5.7°	0.2°
OAM	CAJ	CAB	CAH	178.6°	179.7°
OAM	CAJ	CAB	CAA	177.8°	180.0°
OAM	CAJ	CAH	NAK	0.9°	0.2°
OAM	CAJ	CAH	CAG	179.0°	179.7°
CAO	CAN	CAL	H7	120.1°	120.0°
CAO	CAN	CAL	H8	120.0°	120.1°
CAN	CAO	CAP	H9	120.9°	119.9°
CAN	CAO	CAP	H10	120.9°	120.1°
CAO	CAN	CAL	NAK	125.9°	90.2°
CAN	CAO	CAP	CAQ	170.2°	NaN°
CAO	CAN	H7	H8	119.8°	120.0°
CAN	CAO	H9	H10	117.1°	120.0°
CAN	CAO	CAP	H11	49.6°	60.1°
CAN	CAO	CAP	H12	69.1°	59.9°
CAL	CAN	CAO	CAP	38.2°	180.0°
CAN	CAL	NAK	CAH	179.3°	179.9°
CAL	CAN	H7	H8	119.9°	120.0°
CAL	CAN	CAO	H9	82.7°	60.1°
CAL	CAN	CAO	H10	159.1°	60.0°
CAO	CAP	CAQ	H11	120.7°	119.9°
CAO	CAP	CAQ	H12	120.7°	120.0°
CAP	CAO	CAN	H7	81.8°	60.0°
CAP	CAO	CAN	H8	158.3°	60.0°
CAP	CAO	H9	H10	117.1°	120.0°
CAO	CAP	H11	H12	117.9°	120.0°
CAO	CAP	CAQ	H13	180.0°	180.0°
CAO	CAP	CAQ	H14	60.0°	60.0°
CAO	CAP	CAQ	H15	60.0°	60.0°
CAE	CAC	CAA	CAB	0.6°	0.0°
CAE	CAC	CAA	H3	180.0°	179.9°
CAE	CAC	CAA	NAI	179.7°	180.0°
CAC	CAE	CAF	H5	178.7°	180.0°
CAL	NAK	CAH	CAJ	2.5°	0.1°
CAL	NAK	CAH	CAG	177.7°	179.5°
NAK	CAL	CAN	H7	5.8°	149.8°
NAK	CAL	CAN	H8	114.1°	29.8°
CAJ	CAB	CAA	CAC	179.7°	180.0°
CAJ	CAB	CAA	NAI	0.6°	0.0°
CAB	CAJ	CAH	NAK	179.8°	180.0°
CAB	CAJ	CAH	CAG	0.0°	0.5°
CAJ	CAB	CAD	H6	0.4°	0.1°
CAA	CAB	CAJ	CAH	0.7°	0.3°
CAB	CAA	CAC	NAI	179.7°	180.0°
CAB	CAA	NAI	CAG	0.5°	0.0°
CAB	CAA	CAC	H3	179.4°	180.0°
CAA	CAB	CAD	H6	178.2°	180.0°
CAJ	CAH	NAK	CAG	179.8°	179.3°
CAJ	CAH	CAG	NAI	1.0°	0.5°
CAJ	CAH	CAG	NAR	179.7°	179.7°
CAC	CAA	NAI	CAG	179.2°	180.0°
CAA	CAC	CAE	H4	179.4°	180.0°
CAA	NAI	CAG	CAH	1.3°	0.3°
CAA	NAI	CAG	NAR	179.5°	180.0°
NAI	CAA	CAC	H3	0.3°	0.0°
NAK	CAH	CAG	NAI	178.8°	179.8°
NAK	CAH	CAG	NAR	0.5°	0.5°
CAH	CAG	NAI	NAR	179.2°	179.8°
CAH	CAG	NAR	H1	179.2°	179.7°
CAH	CAG	NAR	H2	60.8°	0.5°
CAQ	CAP	CAO	H9	68.8°	60.1°
CAQ	CAP	CAO	H10	49.3°	59.9°
CAQ	CAP	H11	H12	117.9°	120.0°
CAP	CAQ	H13	H14	120.0°	120.0°
CAP	CAQ	H13	H15	120.0°	120.0°
CAP	CAQ	H14	H15	120.0°	120.0°
NAI	CAG	NAR	H1	0.0°	0.1°
NAI	CAG	NAR	H2	120.0°	179.8°
CAG	NAR	H1	H2	120.0°	179.8°
H3	CAC	CAE	H4	0.6°	0.0°
H4	CAE	CAF	H5	1.2°	0.0°
H5	CAF	CAD	H6	1.9°	0.0°
H7	CAN	CAO	H9	157.2°	180.0°
H7	CAN	CAO	H10	39.1°	60.0°
H8	CAN	CAO	H9	37.4°	60.0°
H8	CAN	CAO	H10	80.8°	180.0°
H9	CAO	CAP	H11	170.5°	NaN°
H9	CAO	CAP	H12	51.8°	60.0°
H10	CAO	CAP	H11	71.4°	60.0°
H10	CAO	CAP	H12	170.0°	180.0°
H11	CAP	CAQ	H13	59.3°	60.0°
H11	CAP	CAQ	H14	179.3°	180.0°
H11	CAP	CAQ	H15	60.7°	60.0°
H12	CAP	CAQ	H13	59.3°	60.0°
H12	CAP	CAQ	H14	60.6°	60.0°
H12	CAP	CAQ	H15	179.3°	NaN°
H13	CAQ	H14	H15	120.0°	119.9°

Release date:	2014-10-22
Definition date:	2014-05-15
Last modified:	2014-10-17
Release status:	REL
Processing site:	PDBJ
Derived from:	4QBZ