JPA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CLL2	C4	sing	1.74Å	1.78Å
C4	C3	sing	1.38Å	1.44Å	Aromatic
C4	C5	doub	1.38Å	1.42Å	Aromatic
C3	C2	doub	1.38Å	1.43Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C1	doub	1.39Å	1.45Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C1	C2	sing	1.39Å	1.41Å	Aromatic
C1	O1	sing	1.36Å	1.41Å
C2	CLL1	sing	1.74Å	1.79Å
O1	C9	sing	1.36Å	1.36Å
C9	C8	sing	1.39Å	1.42Å	Aromatic
C9	C10	doub	1.39Å	1.43Å	Aromatic
C8	O2	sing	1.36Å	1.37Å
C8	C7	doub	1.38Å	1.40Å	Aromatic
O2	HO2	sing	0.97Å	0.95Å
C7	C12	sing	1.39Å	1.44Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C12	C11	doub	1.39Å	1.43Å	Aromatic
C12	C17	sing	1.48Å	1.42Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C17	C18	sing	1.39Å	1.36Å	Aromatic
C17	C22	doub	1.39Å	1.18Å	Aromatic
C18	C23	sing	1.51Å	1.55Å
C18	C19	doub	1.38Å	1.40Å	Aromatic
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C23	H233	sing	1.09Å	1.10Å
C19	C20	sing	1.38Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	C21	doub	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	C22	sing	1.38Å	1.36Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CLL2	C4	C3	119.6°	120.0°
CLL2	C4	C5	119.7°	119.9°
C3	C4	C5	120.3°	120.1°
C4	C3	C2	120.0°	120.1°
C4	C3	H3	120.0°	120.0°
C4	C5	C6	119.5°	120.1°
C4	C5	H5	120.2°	120.0°
C2	C3	H3	120.0°	120.0°
C3	C2	C1	119.9°	119.9°
C3	C2	CLL1	122.5°	120.1°
C6	C5	H5	120.3°	120.0°
C5	C6	C1	120.7°	120.0°
C5	C6	H6	119.6°	120.0°
C1	C6	H6	119.7°	120.0°
C6	C1	C2	119.6°	119.9°
C6	C1	O1	123.5°	120.0°
C2	C1	O1	116.9°	120.1°
C1	C2	CLL1	117.6°	120.0°
C1	O1	C9	116.9°	106.8°
O1	C9	C8	118.5°	119.9°
O1	C9	C10	119.3°	119.9°
C8	C9	C10	122.1°	120.1°
C9	C8	O2	121.0°	120.0°
C9	C8	C7	118.3°	120.0°
C9	C10	C11	119.6°	120.1°
C9	C10	H10	120.2°	120.0°
O2	C8	C7	120.7°	120.0°
C8	O2	HO2	109.5°	106.8°
C8	C7	C12	120.4°	119.9°
C8	C7	H7	119.8°	120.0°
C12	C7	H7	119.8°	120.1°
C7	C12	C11	121.0°	119.9°
C7	C12	C17	119.9°	120.0°
C11	C12	C17	118.9°	120.1°
C12	C11	C10	118.5°	120.0°
C12	C11	H11	120.8°	119.9°
C12	C17	C18	119.2°	120.1°
C12	C17	C22	118.8°	120.1°
C10	C11	H11	120.8°	120.0°
C11	C10	H10	120.2°	119.9°
C18	C17	C22	121.9°	119.8°
C17	C18	C23	122.0°	120.1°
C17	C18	C19	120.3°	119.9°
C17	C22	C21	124.3°	119.9°
C17	C22	H22	117.8°	120.1°
C23	C18	C19	117.7°	120.0°
C18	C23	H231	109.5°	109.5°
C18	C23	H232	109.5°	109.5°
C18	C23	H233	109.5°	109.5°
C18	C19	C20	117.5°	120.1°
C18	C19	H19	121.2°	119.9°
H231	C23	H232	109.5°	109.4°
H231	C23	H233	109.4°	109.4°
H232	C23	H233	109.4°	109.5°
C20	C19	H19	121.2°	120.0°
C19	C20	C21	115.9°	120.3°
C19	C20	H20	122.0°	119.8°
C21	C20	H20	122.0°	119.9°
C20	C21	C22	120.0°	120.1°
C20	C21	H21	120.0°	119.9°
C22	C21	H21	120.0°	120.0°
C21	C22	H22	117.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CLL2	C4	C3	C5	172.7°	179.9°
CLL2	C4	C3	C2	172.4°	179.8°
CLL2	C4	C3	H3	7.6°	0.1°
CLL2	C4	C5	C6	171.8°	180.0°
CLL2	C4	C5	H5	8.2°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C3	C4	C5	C6	0.9°	0.0°
C3	C4	C5	H5	179.1°	179.9°
C4	C3	C2	C1	0.2°	0.4°
C4	C3	C2	CLL1	178.7°	180.0°
C5	C4	C3	C2	0.3°	0.2°
C5	C4	C3	H3	179.7°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C1	0.9°	0.0°
C4	C5	C6	H6	179.1°	180.0°
C3	C2	C1	C6	0.2°	0.5°
C3	C2	C1	CLL1	178.6°	179.5°
C3	C2	C1	O1	179.7°	179.8°
H3	C3	C2	C1	179.8°	179.7°
H3	C3	C2	CLL1	1.3°	0.2°
C5	C6	C1	H6	180.0°	180.0°
C5	C6	C1	C2	0.4°	0.3°
C5	C6	C1	O1	179.1°	180.0°
H5	C5	C6	C1	179.1°	180.0°
H5	C5	C6	H6	0.9°	0.0°
C6	C1	C2	O1	179.5°	179.7°
C6	C1	C2	CLL1	178.8°	180.0°
C6	C1	O1	C9	5.9°	5.3°
H6	C6	C1	C2	179.6°	179.7°
H6	C6	C1	O1	0.9°	0.0°
C2	C1	O1	C9	174.6°	174.4°
O1	C1	C2	CLL1	1.7°	0.3°
C1	O1	C9	C8	80.2°	87.2°
C1	O1	C9	C10	96.7°	92.8°
O1	C9	C8	C10	176.8°	180.0°
O1	C9	C8	O2	1.9°	0.1°
O1	C9	C8	C7	178.3°	179.8°
O1	C9	C10	C11	178.4°	179.9°
O1	C9	C10	H10	1.6°	0.0°
C9	C8	O2	C7	179.8°	179.7°
C9	C8	O2	HO2	153.5°	90.0°
C9	C8	C7	C12	0.5°	0.6°
C9	C8	C7	H7	179.5°	180.0°
C8	C9	C10	C11	1.6°	0.0°
C8	C9	C10	H10	178.4°	180.0°
C10	C9	C8	O2	178.8°	180.0°
C10	C9	C8	C7	1.4°	0.3°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	H11	179.8°	180.0°
O2	C8	C7	C12	179.3°	179.7°
O2	C8	C7	H7	0.7°	0.3°
C7	C8	O2	HO2	26.7°	89.7°
C8	C7	C12	H7	180.0°	179.4°
C8	C7	C12	C11	2.3°	0.6°
C8	C7	C12	C17	176.6°	179.7°
C7	C12	C11	C17	174.3°	179.7°
C7	C12	C11	C10	2.1°	0.4°
C7	C12	C11	H11	177.9°	179.7°
C7	C12	C17	C18	86.4°	124.9°
C7	C12	C17	C22	96.2°	55.8°
H7	C7	C12	C11	177.7°	179.9°
H7	C7	C12	C17	3.4°	0.3°
C12	C11	C10	H11	180.0°	179.9°
C12	C11	C10	H10	179.8°	179.9°
C11	C12	C17	C18	88.0°	55.5°
C11	C12	C17	C22	89.5°	123.9°
C17	C12	C11	C10	176.4°	180.0°
C17	C12	C11	H11	3.6°	0.0°
C12	C17	C18	C22	177.4°	179.4°
C12	C17	C18	C23	1.9°	0.4°
C12	C17	C18	C19	179.1°	180.0°
C12	C17	C22	C21	179.0°	180.0°
C12	C17	C22	H22	1.0°	0.3°
H11	C11	C10	H10	0.2°	0.0°
C17	C18	C23	C19	179.0°	179.7°
C17	C18	C23	H231	15.1°	94.9°
C17	C18	C23	H232	135.1°	25.1°
C17	C18	C23	H233	104.9°	145.1°
C17	C18	C19	C20	1.2°	0.3°
C17	C18	C19	H19	178.9°	179.7°
C18	C17	C22	C21	1.6°	0.6°
C18	C17	C22	H22	178.4°	179.7°
C22	C17	C18	C23	179.3°	179.7°
C22	C17	C18	C19	1.7°	0.6°
C17	C22	C21	C20	1.0°	0.3°
C17	C22	C21	H22	180.0°	179.7°
C17	C22	C21	H21	179.0°	179.7°
C18	C23	H231	H232	120.0°	120.0°
C18	C23	H231	H233	120.0°	120.0°
C18	C23	H232	H233	120.0°	120.1°
C23	C18	C19	C20	179.8°	180.0°
C23	C18	C19	H19	0.2°	0.0°
C19	C18	C23	H231	165.9°	85.4°
C19	C18	C23	H232	45.8°	154.6°
C19	C18	C23	H233	74.2°	34.5°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.6°	0.0°
C18	C19	C20	H20	179.4°	180.0°
H231	C23	H232	H233	120.0°	119.9°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.4°	0.1°
C19	C20	C21	H21	179.5°	180.0°
H19	C19	C20	C21	179.4°	180.0°
H19	C19	C20	H20	0.6°	0.0°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	H22	179.0°	179.9°
H20	C20	C21	C22	179.5°	180.0°
H20	C20	C21	H21	0.5°	0.0°
H21	C21	C22	H22	1.0°	0.0°

Definition date:	2006-01-18
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2FOI