DWW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CBB	CAV	sing	1.51Å	1.39Å
CAV	NAS	sing	1.47Å	1.47Å
NAS	CAT	sing	1.47Å	1.48Å
NAS	CAR	sing	1.47Å	1.48Å
CAT	CAU	sing	1.53Å	1.51Å
CAU	NAP	sing	1.47Å	1.47Å
CAR	CAQ	sing	1.53Å	1.52Å
CAQ	NAP	sing	1.47Å	1.48Å
NAP	CAJ	sing	1.37Å	1.34Å
CAJ	SAI	sing	1.77Å	1.65Å
CAJ	NAK	doub	1.31Å	1.34Å
SAI	CAH	sing	1.78Å	1.69Å
NAK	CAL	sing	1.31Å	1.35Å
CAL	OAO	doub	1.22Å	1.23Å
CAL	CAH	sing	1.47Å	1.34Å
CAH	CAG	doub	1.36Å	1.34Å
CAG	CAF	sing	1.47Å	1.40Å
CAF	CAA	doub	1.40Å	1.39Å	Aromatic
CAF	CAE	sing	1.40Å	1.39Å	Aromatic
CAA	CAB	sing	1.38Å	1.39Å	Aromatic
CAB	CAC	doub	1.39Å	1.39Å	Aromatic
CAC	CAD	sing	1.39Å	1.39Å	Aromatic
CAD	CAE	doub	1.38Å	1.39Å	Aromatic
CAB	CLN	sing	1.74Å	1.73Å
CAC	CLM	sing	1.74Å	1.77Å
CAV	H4	sing	1.09Å	1.10Å
CAV	H5	sing	1.09Å	1.10Å
CAT	H7	sing	1.09Å	1.10Å
CAT	H8	sing	1.09Å	1.10Å
CAU	H9	sing	1.09Å	1.10Å
CAU	H10	sing	1.09Å	1.10Å
CAR	H11	sing	1.09Å	1.10Å
CAR	H12	sing	1.09Å	1.10Å
CAQ	H13	sing	1.09Å	1.10Å
CAQ	H14	sing	1.09Å	1.10Å
CAG	H15	sing	1.08Å	1.08Å
CAA	H17	sing	1.08Å	1.08Å
CAD	H24	sing	1.08Å	1.08Å
CAE	H25	sing	1.08Å	1.08Å
CBB	C1	sing	1.38Å	49.27Å	Aromatic
C1	C2	doub	1.38Å	0.00Å	Aromatic
C2	C3	sing	1.38Å	0.00Å	Aromatic
C3	C4	doub	1.38Å	0.00Å	Aromatic
C4	C5	sing	1.39Å	0.00Å	Aromatic
C5	CBB	doub	1.39Å	49.27Å	Aromatic
C5	B1	sing	1.57Å	0.00Å
B1	O1	sing	1.42Å	0.00Å
B1	O2	sing	1.42Å	0.00Å
C1	H1	sing	1.08Å	0.00Å
C2	H2	sing	1.08Å	0.00Å
C3	H3	sing	1.08Å	0.00Å
C4	H6	sing	1.08Å	0.00Å
O1	H16	sing	0.97Å	0.00Å
O2	H18	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CBB	CAV	NAS	112.3°	109.5°
CBB	CAV	H4	108.8°	109.5°
CBB	CAV	H5	108.7°	109.5°
CAV	CBB	C1	71.1°	120.0°
CAV	CBB	C5	71.1°	120.1°
CAV	NAS	CAT	106.1°	111.0°
CAV	NAS	CAR	105.2°	111.0°
NAS	CAV	H4	108.7°	109.5°
NAS	CAV	H5	108.8°	109.4°
CAT	NAS	CAR	100.3°	111.3°
NAS	CAT	CAU	110.9°	109.3°
NAS	CAT	H7	109.1°	109.5°
NAS	CAT	H8	109.1°	109.5°
NAS	CAR	CAQ	110.0°	109.3°
NAS	CAR	H11	109.4°	109.5°
NAS	CAR	H12	109.3°	109.5°
CAT	CAU	NAP	110.1°	108.5°
CAU	CAT	H7	109.1°	109.5°
CAU	CAT	H8	109.1°	109.6°
CAT	CAU	H9	109.3°	109.6°
CAT	CAU	H10	109.3°	109.6°
CAU	NAP	CAQ	114.6°	118.3°
CAU	NAP	CAJ	122.3°	120.9°
NAP	CAU	H9	109.3°	109.6°
NAP	CAU	H10	109.3°	109.6°
CAR	CAQ	NAP	110.5°	108.5°
CAQ	CAR	H11	109.4°	109.6°
CAQ	CAR	H12	109.4°	109.4°
CAR	CAQ	H13	109.2°	109.6°
CAR	CAQ	H14	109.2°	109.6°
CAQ	NAP	CAJ	120.8°	120.8°
NAP	CAQ	H13	109.2°	109.6°
NAP	CAQ	H14	109.2°	109.7°
NAP	CAJ	SAI	124.3°	126.5°
NAP	CAJ	NAK	125.6°	126.5°
SAI	CAJ	NAK	110.1°	107.0°
CAJ	SAI	CAH	94.2°	94.3°
CAJ	NAK	CAL	112.7°	120.5°
SAI	CAH	CAL	107.6°	103.6°
SAI	CAH	CAG	130.3°	128.2°
NAK	CAL	OAO	122.5°	122.7°
NAK	CAL	CAH	115.4°	114.6°
OAO	CAL	CAH	122.1°	122.7°
CAL	CAH	CAG	122.1°	128.2°
CAH	CAG	CAF	124.4°	120.0°
CAH	CAG	H15	117.8°	120.0°
CAG	CAF	CAA	111.7°	120.2°
CAG	CAF	CAE	126.7°	120.1°
CAF	CAG	H15	117.8°	120.0°
CAA	CAF	CAE	119.7°	119.7°
CAF	CAA	CAB	120.0°	119.8°
CAF	CAA	H17	120.0°	120.0°
CAF	CAE	CAD	119.7°	119.8°
CAF	CAE	H25	120.1°	120.1°
CAA	CAB	CAC	119.8°	120.1°
CAA	CAB	CLN	121.0°	119.9°
CAB	CAA	H17	120.0°	120.1°
CAB	CAC	CAD	119.9°	120.4°
CAC	CAB	CLN	119.3°	119.9°
CAB	CAC	CLM	118.7°	119.9°
CAC	CAD	CAE	120.0°	120.1°
CAD	CAC	CLM	121.4°	119.8°
CAC	CAD	H24	120.0°	119.9°
CAE	CAD	H24	120.0°	119.9°
CAD	CAE	H25	120.1°	120.1°
H4	CAV	H5	109.5°	109.5°
H7	CAT	H8	109.4°	109.5°
H9	CAU	H10	109.5°	109.7°
H11	CAR	H12	109.4°	109.5°
H13	CAQ	H14	109.5°	109.8°
CBB	C1	C2	90.0°	120.1°
C1	CBB	C5	0.0°	119.8°
CBB	C1	H1	90.0°	120.0°
C1	C2	C3	90.0°	120.3°
C2	C1	H1	90.0°	119.9°
C1	C2	H2	90.0°	119.8°
C2	C3	C4	90.0°	120.1°
C3	C2	H2	90.0°	119.9°
C2	C3	H3	90.0°	119.9°
C3	C4	C5	90.0°	119.9°
C4	C3	H3	90.0°	120.0°
C3	C4	H6	90.0°	120.1°
C4	C5	CBB	90.0°	119.8°
C4	C5	B1	90.0°	120.2°
C5	C4	H6	90.0°	120.0°
CBB	C5	B1	90.0°	120.1°
C5	B1	O1	90.0°	120.0°
C5	B1	O2	90.0°	120.0°
O1	B1	O2	90.0°	120.0°
B1	O1	H16	90.0°	114.0°
B1	O2	H18	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CBB	CAV	NAS	H4	120.4°	120.1°
CBB	CAV	NAS	H5	120.4°	120.0°
CBB	CAV	NAS	CAT	168.6°	170.0°
CBB	CAV	NAS	CAR	62.9°	65.7°
CBB	CAV	H4	H5	118.7°	120.0°
CAV	CBB	C1	C5	90.0°	179.7°
CAV	CBB	C1	C2	90.0°	180.0°
CAV	CBB	C5	C4	90.0°	179.7°
CAV	CBB	C5	B1	90.0°	0.2°
CAV	CBB	C1	H1	90.0°	0.0°
CAV	NAS	CAT	CAR	109.3°	124.2°
CAV	NAS	CAT	CAU	179.7°	172.8°
CAV	NAS	CAR	CAQ	179.6°	172.8°
NAS	CAV	H4	H5	118.7°	119.9°
CAV	NAS	CAT	H7	60.1°	67.3°
CAV	NAS	CAT	H8	59.4°	52.8°
CAV	NAS	CAR	H11	59.5°	52.7°
CAV	NAS	CAR	H12	60.3°	67.3°
NAS	CAV	CBB	C1	13.3°	100.0°
NAS	CAV	CBB	C5	13.3°	79.7°
NAS	CAT	CAU	H7	120.2°	119.9°
NAS	CAT	CAU	H8	120.2°	120.0°
NAS	CAT	CAU	NAP	59.7°	53.8°
CAT	NAS	CAR	CAQ	70.5°	63.0°
CAT	NAS	CAV	H4	48.2°	70.0°
CAT	NAS	CAV	H5	71.0°	50.0°
NAS	CAT	H7	H8	119.3°	120.0°
NAS	CAT	CAU	H9	179.8°	173.5°
NAS	CAT	CAU	H10	60.4°	65.9°
CAT	NAS	CAR	H11	169.4°	176.9°
CAT	NAS	CAR	H12	49.6°	56.8°
CAR	NAS	CAT	CAU	71.1°	63.1°
NAS	CAR	CAQ	H11	120.1°	120.0°
NAS	CAR	CAQ	H12	120.1°	119.9°
NAS	CAR	CAQ	NAP	59.6°	53.8°
CAR	NAS	CAV	H4	57.5°	54.4°
CAR	NAS	CAV	H5	176.7°	174.3°
CAR	NAS	CAT	H7	49.2°	56.9°
CAR	NAS	CAT	H8	168.7°	176.9°
NAS	CAR	H11	H12	119.7°	120.0°
NAS	CAR	CAQ	H13	60.5°	65.9°
NAS	CAR	CAQ	H14	179.8°	173.5°
CAT	CAU	NAP	H9	120.1°	119.7°
CAT	CAU	NAP	H10	120.1°	119.7°
CAT	CAU	NAP	CAQ	44.3°	51.2°
CAT	CAU	NAP	CAJ	152.9°	128.8°
CAU	CAT	H7	H8	119.4°	120.1°
CAT	CAU	H9	H10	119.8°	120.5°
CAU	NAP	CAQ	CAR	44.6°	51.2°
CAU	NAP	CAQ	CAJ	163.0°	180.0°
CAU	NAP	CAJ	SAI	3.6°	180.0°
CAU	NAP	CAJ	NAK	179.9°	0.3°
NAP	CAU	CAT	H7	60.5°	66.1°
NAP	CAU	CAT	H8	179.9°	173.8°
NAP	CAU	H9	H10	119.7°	120.5°
CAU	NAP	CAQ	H13	75.5°	68.5°
CAU	NAP	CAQ	H14	164.8°	170.9°
CAR	CAQ	NAP	H13	120.2°	119.7°
CAR	CAQ	NAP	H14	120.1°	119.7°
CAR	CAQ	NAP	CAJ	152.4°	128.8°
CAQ	CAR	H11	H12	119.8°	120.0°
CAR	CAQ	H13	H14	119.5°	120.4°
CAQ	NAP	CAJ	SAI	158.0°	0.0°
CAQ	NAP	CAJ	NAK	18.2°	179.7°
CAQ	NAP	CAU	H9	164.4°	170.9°
CAQ	NAP	CAU	H10	75.7°	68.5°
NAP	CAQ	CAR	H11	179.7°	173.8°
NAP	CAQ	CAR	H12	60.5°	66.1°
NAP	CAQ	H13	H14	119.6°	120.6°
NAP	CAJ	SAI	NAK	176.8°	179.7°
NAP	CAJ	SAI	CAH	176.7°	180.0°
NAP	CAJ	NAK	CAL	176.4°	180.0°
CAJ	NAP	CAU	H9	32.9°	9.1°
CAJ	NAP	CAU	H10	87.0°	111.5°
CAJ	NAP	CAQ	H13	87.5°	111.5°
CAJ	NAP	CAQ	H14	32.2°	9.1°
SAI	CAJ	NAK	CAL	0.3°	0.3°
CAJ	SAI	CAH	CAL	0.1°	0.2°
CAJ	SAI	CAH	CAG	177.8°	180.0°
NAK	CAJ	SAI	CAH	0.1°	0.3°
CAJ	NAK	CAL	OAO	179.9°	180.0°
CAJ	NAK	CAL	CAH	0.4°	0.1°
SAI	CAH	CAL	NAK	0.3°	0.1°
SAI	CAH	CAL	OAO	179.8°	179.8°
SAI	CAH	CAL	CAG	177.9°	179.8°
SAI	CAH	CAG	CAF	7.1°	7.5°
SAI	CAH	CAG	H15	172.9°	172.5°
NAK	CAL	OAO	CAH	179.4°	179.8°
NAK	CAL	CAH	CAG	178.2°	179.9°
OAO	CAL	CAH	CAG	2.3°	0.0°
CAL	CAH	CAG	CAF	175.5°	172.8°
CAL	CAH	CAG	H15	4.4°	7.2°
CAH	CAG	CAF	H15	180.0°	180.0°
CAH	CAG	CAF	CAA	146.2°	20.6°
CAH	CAG	CAF	CAE	18.2°	159.1°
CAG	CAF	CAA	CAE	165.7°	179.7°
CAG	CAF	CAA	CAB	174.6°	180.0°
CAG	CAF	CAE	CAD	174.8°	179.7°
CAG	CAF	CAA	H17	5.3°	0.0°
CAG	CAF	CAE	H25	5.2°	0.0°
CAF	CAA	CAB	H17	180.0°	180.0°
CAF	CAA	CAB	CAC	2.9°	0.0°
CAA	CAF	CAE	CAD	11.5°	0.6°
CAF	CAA	CAB	CLN	176.7°	180.0°
CAA	CAF	CAG	H15	33.8°	159.4°
CAA	CAF	CAE	H25	168.5°	179.7°
CAE	CAF	CAA	CAB	9.0°	0.3°
CAF	CAE	CAD	CAC	7.8°	0.6°
CAF	CAE	CAD	H25	180.0°	179.7°
CAE	CAF	CAG	H15	161.8°	20.8°
CAE	CAF	CAA	H17	171.0°	179.7°
CAF	CAE	CAD	H24	172.2°	179.8°
CAA	CAB	CAC	CLN	179.6°	180.0°
CAA	CAB	CAC	CAD	0.8°	0.0°
CAA	CAB	CAC	CLM	179.6°	180.0°
CAB	CAC	CAD	CLM	179.7°	180.0°
CAB	CAC	CAD	CAE	1.7°	0.3°
CAC	CAB	CAA	H17	177.1°	180.0°
CAB	CAC	CAD	H24	178.3°	179.9°
CAC	CAD	CAE	H24	180.0°	179.7°
CAD	CAC	CAB	CLN	179.7°	180.0°
CAC	CAD	CAE	H25	172.2°	179.7°
CAE	CAD	CAC	CLM	177.9°	179.7°
CLN	CAB	CAC	CLM	0.0°	0.0°
CLN	CAB	CAA	H17	3.3°	0.0°
CLM	CAC	CAD	H24	2.0°	0.0°
H4	CAV	CBB	C1	133.7°	20.0°
H4	CAV	CBB	C5	133.7°	160.3°
H5	CAV	CBB	C1	107.1°	140.1°
H5	CAV	CBB	C5	107.1°	40.2°
H7	CAT	CAU	H9	59.5°	53.6°
H7	CAT	CAU	H10	179.4°	174.2°
H8	CAT	CAU	H9	60.0°	66.5°
H8	CAT	CAU	H10	59.9°	54.1°
H11	CAR	CAQ	H13	59.6°	54.1°
H11	CAR	CAQ	H14	60.1°	66.5°
H12	CAR	CAQ	H13	179.4°	174.2°
H12	CAR	CAQ	H14	59.7°	53.6°
H24	CAD	CAE	H25	7.8°	0.0°
CBB	C1	C2	H1	90.0°	179.9°
CBB	C1	C2	C3	90.0°	0.0°
C1	CBB	C5	C4	90.0°	0.5°
C1	CBB	C5	B1	90.0°	179.9°
CBB	C1	C2	H2	90.0°	180.0°
C1	C2	C3	H2	90.0°	180.0°
C1	C2	C3	C4	90.0°	0.0°
C2	C1	CBB	C5	90.0°	0.3°
C1	C2	C3	H3	90.0°	180.0°
C2	C3	C4	H3	90.0°	180.0°
C2	C3	C4	C5	90.0°	0.2°
C3	C2	C1	H1	90.0°	180.0°
C2	C3	C4	H6	90.0°	179.9°
C3	C4	C5	H6	90.0°	179.9°
C3	C4	C5	CBB	90.0°	0.5°
C3	C4	C5	B1	90.0°	180.0°
C4	C3	C2	H2	90.0°	180.0°
C4	C5	CBB	B1	90.0°	179.5°
C4	C5	B1	O1	90.0°	0.1°
C4	C5	B1	O2	90.0°	180.0°
C5	C4	C3	H3	90.0°	179.8°
CBB	C5	B1	O1	90.0°	179.4°
CBB	C5	B1	O2	90.0°	0.5°
C5	CBB	C1	H1	90.0°	179.8°
CBB	C5	C4	H6	90.0°	179.6°
C5	B1	O1	O2	90.0°	180.0°
B1	C5	C4	H6	90.0°	0.1°
C5	B1	O1	H16	90.0°	180.0°
C5	B1	O2	H18	90.0°	180.0°
O1	B1	O2	H18	90.0°	0.0°
O2	B1	O1	H16	90.0°	0.0°
H1	C1	C2	H2	90.0°	0.0°
H2	C2	C3	H3	90.0°	0.0°
H3	C3	C4	H6	90.0°	0.1°

Release date:	2013-07-31
Definition date:	2013-05-16
Last modified:	2013-07-26
Release status:	REL
Processing site:	PDBJ
Derived from:	3WAW