Obsolete: NEW

NEW was replaced with PCQ on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	sing	1.36Å	1.37Å
O2	HO2	sing	0.97Å	0.95Å
C9	C8	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C8	CL2	sing	1.74Å	1.51Å
C8	C7	sing	1.38Å	1.40Å	Aromatic
C10	CL4	sing	1.74Å	1.51Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C7	doub	1.39Å	1.40Å	Aromatic
C12	C3	sing	1.48Å	1.41Å
C7	H7	sing	1.08Å	1.08Å
C3	C2	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	CL5	sing	1.74Å	1.51Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C6	O1	sing	1.36Å	1.37Å
C6	C1	sing	1.39Å	1.40Å	Aromatic
O1	HO1	sing	0.97Å	0.95Å
C1	CL1	sing	1.74Å	1.51Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	O2	HO2	109.5°	106.8°
O2	C9	C8	119.8°	119.9°
O2	C9	C10	120.1°	119.9°
C8	C9	C10	120.1°	120.2°
C9	C8	CL2	119.5°	120.0°
C9	C8	C7	119.8°	120.0°
C9	C10	CL4	119.8°	120.0°
C9	C10	C11	119.7°	120.0°
CL2	C8	C7	120.6°	120.0°
C8	C7	C12	121.1°	119.9°
C8	C7	H7	119.4°	120.0°
CL4	C10	C11	120.5°	120.0°
C10	C11	C12	121.2°	119.9°
C10	C11	H11	119.4°	120.0°
C12	C11	H11	119.4°	120.1°
C11	C12	C7	118.1°	119.9°
C11	C12	C3	121.1°	120.0°
C7	C12	C3	120.8°	120.0°
C12	C7	H7	119.5°	120.1°
C12	C3	C2	121.1°	120.1°
C12	C3	C4	121.3°	120.0°
C2	C3	C4	117.6°	119.9°
C3	C2	C1	121.3°	119.9°
C3	C2	H2	119.4°	120.0°
C3	C4	C5	121.6°	119.9°
C3	C4	H4	119.2°	120.1°
C1	C2	H2	119.4°	120.0°
C2	C1	C6	120.5°	120.1°
C2	C1	CL1	118.0°	120.0°
C5	C4	H4	119.2°	120.0°
C4	C5	CL5	118.4°	119.9°
C4	C5	C6	120.3°	120.1°
CL5	C5	C6	121.3°	120.0°
C5	C6	O1	120.1°	119.9°
C5	C6	C1	118.8°	120.2°
O1	C6	C1	121.1°	120.0°
C6	O1	HO1	109.5°	106.8°
C6	C1	CL1	121.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	C8	C10	179.9°	179.7°
O2	C9	C8	CL2	0.1°	0.1°
O2	C9	C8	C7	179.7°	180.0°
O2	C9	C10	CL4	0.3°	0.3°
O2	C9	C10	C11	179.8°	179.7°
HO2	O2	C9	C8	88.9°	90.0°
HO2	O2	C9	C10	91.2°	90.3°
C9	C8	CL2	C7	179.6°	180.0°
C8	C9	C10	CL4	179.8°	180.0°
C8	C9	C10	C11	0.3°	0.6°
C9	C8	C7	C12	0.4°	0.0°
C9	C8	C7	H7	179.6°	180.0°
C10	C9	C8	CL2	179.8°	179.8°
C10	C9	C8	C7	0.1°	0.3°
C9	C10	CL4	C11	179.6°	179.4°
C9	C10	C11	C12	0.4°	0.6°
C9	C10	C11	H11	179.6°	179.7°
CL2	C8	C7	C12	179.9°	180.0°
CL2	C8	C7	H7	0.1°	0.1°
C8	C7	C12	C11	0.3°	0.0°
C8	C7	C12	H7	180.0°	180.0°
C8	C7	C12	C3	179.8°	180.0°
CL4	C10	C11	C12	180.0°	180.0°
CL4	C10	C11	H11	0.0°	0.3°
C10	C11	C12	H11	180.0°	179.7°
C10	C11	C12	C7	0.1°	0.3°
C10	C11	C12	C3	179.8°	179.7°
C11	C12	C7	C3	179.9°	179.9°
C11	C12	C7	H7	179.7°	180.0°
C11	C12	C3	C2	46.2°	140.0°
C11	C12	C3	C4	133.8°	39.8°
H11	C11	C12	C7	179.9°	180.0°
H11	C11	C12	C3	0.2°	0.0°
C7	C12	C3	C2	134.0°	39.9°
C7	C12	C3	C4	46.0°	140.3°
C3	C12	C7	H7	0.2°	0.1°
C12	C3	C2	C4	180.0°	179.8°
C12	C3	C2	C1	179.9°	179.7°
C12	C3	C2	H2	0.1°	0.2°
C12	C3	C4	C5	179.9°	180.0°
C12	C3	C4	H4	0.1°	0.0°
C3	C2	C1	H2	180.0°	179.5°
C2	C3	C4	C5	0.1°	0.2°
C2	C3	C4	H4	179.9°	179.8°
C3	C2	C1	C6	0.2°	0.6°
C3	C2	C1	CL1	179.6°	179.8°
C4	C3	C2	C1	0.1°	0.5°
C4	C3	C2	H2	179.8°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	CL5	179.9°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C2	C1	C6	C5	0.1°	0.3°
C2	C1	C6	O1	179.9°	179.7°
C2	C1	C6	CL1	179.7°	179.7°
H2	C2	C1	C6	179.8°	180.0°
H2	C2	C1	CL1	0.4°	0.3°
C4	C5	CL5	C6	179.8°	180.0°
C4	C5	C6	O1	179.8°	180.0°
C4	C5	C6	C1	0.3°	0.0°
H4	C4	C5	CL5	0.1°	0.0°
H4	C4	C5	C6	179.7°	180.0°
CL5	C5	C6	O1	0.0°	0.0°
CL5	C5	C6	C1	179.9°	180.0°
C5	C6	O1	C1	179.8°	180.0°
C5	C6	O1	HO1	44.6°	90.0°
C5	C6	C1	CL1	179.8°	180.0°
O1	C6	C1	CL1	0.3°	0.0°
C1	C6	O1	HO1	135.3°	89.9°

Definition date:	2006-02-24
Last modified:	2008-10-14
Release status:	OBS
Processing site:	RCSB
Replaced by:	PCQ
Derived from:	2G5U