WJ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O05	C03	doub	1.21Å	1.27Å
C03	O04	sing	1.34Å	1.26Å
C03	C02	sing	1.51Å	1.49Å
C02	CL1	sing	1.80Å	1.73Å
C02	C06	sing	1.53Å	1.50Å
C06	C07	sing	1.51Å	1.50Å
C07	C12	doub	1.38Å	1.38Å	Aromatic
C07	C08	sing	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C08	C09	doub	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.39Å	Aromatic
C09	C10	sing	1.38Å	1.38Å	Aromatic
C02	H1	sing	1.09Å	1.10Å
O04	H2	sing	0.97Å	0.95Å
C06	H3	sing	1.09Å	1.10Å
C06	H4	sing	1.09Å	1.10Å
C08	H5	sing	1.08Å	1.08Å
C09	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O05	C03	O04	121.4°	120.0°
O05	C03	C02	119.4°	120.0°
O04	C03	C02	119.3°	120.0°
C03	O04	H2	109.5°	117.0°
C03	C02	CL1	107.5°	109.5°
C03	C02	C06	112.3°	109.4°
C03	C02	H1	109.6°	109.5°
CL1	C02	C06	111.1°	109.5°
CL1	C02	H1	106.8°	109.5°
C02	C06	C07	116.3°	109.4°
C06	C02	H1	109.5°	109.5°
C02	C06	H3	107.7°	109.5°
C02	C06	H4	107.7°	109.5°
C06	C07	C12	120.1°	120.0°
C06	C07	C08	120.5°	120.0°
C07	C06	H3	107.8°	109.5°
C07	C06	H4	107.7°	109.5°
C12	C07	C08	119.3°	120.0°
C07	C12	C11	119.7°	120.0°
C07	C12	H9	120.2°	120.0°
C07	C08	C09	121.1°	120.0°
C07	C08	H5	119.4°	120.0°
C12	C11	C10	120.9°	120.0°
C12	C11	H8	119.6°	120.0°
C11	C12	H9	120.1°	120.0°
C08	C09	C10	119.5°	120.0°
C09	C08	H5	119.4°	120.0°
C08	C09	H6	120.2°	120.0°
C11	C10	C09	119.4°	120.0°
C11	C10	H7	120.3°	120.0°
C10	C11	H8	119.5°	120.0°
C10	C09	H6	120.3°	120.0°
C09	C10	H7	120.3°	120.0°
H3	C06	H4	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O05	C03	O04	C02	179.9°	180.0°
O05	C03	C02	CL1	91.6°	75.0°
O05	C03	C02	C06	146.0°	45.0°
O05	C03	C02	H1	24.1°	165.0°
O05	C03	O04	H2	0.0°	0.0°
O04	C03	C02	CL1	88.5°	105.0°
O04	C03	C02	C06	34.0°	135.0°
O04	C03	C02	H1	155.8°	15.0°
C03	C02	CL1	C06	123.2°	120.0°
C03	C02	CL1	H1	117.5°	120.0°
C03	C02	C06	H1	121.9°	120.0°
C03	C02	C06	C07	171.3°	175.0°
C02	C03	O04	H2	179.9°	180.0°
C03	C02	C06	H3	67.6°	55.0°
C03	C02	C06	H4	50.3°	65.0°
CL1	C02	C06	H1	117.7°	120.0°
CL1	C02	C06	C07	51.0°	65.0°
CL1	C02	C06	H3	172.0°	175.0°
CL1	C02	C06	H4	70.0°	55.0°
C02	C06	C07	H3	121.0°	120.0°
C02	C06	C07	H4	121.0°	120.0°
C02	C06	C07	C12	49.6°	90.1°
C02	C06	C07	C08	129.5°	89.8°
C02	C06	H3	H4	116.9°	120.0°
C06	C07	C12	C08	179.1°	179.8°
C06	C07	C12	C11	179.5°	179.8°
C06	C07	C08	C09	179.6°	180.0°
C07	C06	C02	H1	66.7°	55.0°
C07	C06	H3	H4	116.9°	120.1°
C06	C07	C08	H5	0.4°	0.0°
C06	C07	C12	H9	0.4°	0.1°
C07	C12	C11	H9	180.0°	179.9°
C12	C07	C08	C09	0.5°	0.2°
C07	C12	C11	C10	0.4°	0.4°
C12	C07	C06	H3	71.4°	29.9°
C12	C07	C06	H4	170.6°	150.0°
C12	C07	C08	H5	179.5°	179.8°
C07	C12	C11	H8	179.6°	179.7°
C08	C07	C12	C11	0.4°	0.4°
C07	C08	C09	H5	180.0°	180.0°
C07	C08	C09	C10	0.6°	0.0°
C08	C07	C06	H3	109.5°	150.3°
C08	C07	C06	H4	8.5°	30.2°
C07	C08	C09	H6	179.4°	180.0°
C08	C07	C12	H9	179.6°	179.7°
C12	C11	C10	H8	180.0°	179.9°
C12	C11	C10	C09	0.5°	0.2°
C12	C11	C10	H7	179.5°	179.8°
C08	C09	C10	C11	0.6°	0.0°
C08	C09	C10	H6	180.0°	180.0°
C08	C09	C10	H7	179.4°	179.9°
C11	C10	C09	H7	180.0°	180.0°
C11	C10	C09	H6	179.5°	180.0°
C10	C11	C12	H9	179.6°	179.7°
C10	C09	C08	H5	179.4°	180.0°
C09	C10	C11	H8	179.5°	179.9°
H1	C02	C06	H3	54.3°	65.0°
H1	C02	C06	H4	172.3°	175.0°
H5	C08	C09	H6	0.6°	0.0°
H6	C09	C10	H7	0.5°	0.0°
H7	C10	C11	H8	0.5°	0.0°
H8	C11	C12	H9	0.4°	0.1°

Release date:	2013-06-05
Definition date:	2012-09-25
Last modified:	2013-05-31
Release status:	REL
Processing site:	RCSB
Derived from:	4H81