JPM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	O2	sing	1.36Å	1.36Å
C2	C1	sing	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	O1	sing	1.36Å	1.38Å
C4	C5	doub	1.38Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.41Å	Aromatic
C7	C8	doub	1.39Å	1.41Å	Aromatic
C7	C12	sing	1.38Å	1.41Å	Aromatic
C7	CL1	sing	1.74Å	1.53Å
C8	C9	sing	1.39Å	1.41Å	Aromatic
C8	O1	sing	1.36Å	1.38Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.42Å	Aromatic
C11	C12	doub	1.38Å	1.41Å	Aromatic
C11	CL5	sing	1.74Å	1.52Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C18	C6	sing	1.51Å	1.52Å
C18	C13	sing	1.51Å	1.51Å
C19	C13	sing	1.38Å	1.39Å	Aromatic
C19	C14	doub	1.38Å	1.40Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C13	C17	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C19	H19	sing	1.08Å	1.08Å
O2	HO2	sing	0.97Å	0.95Å
C1	H1	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	O2	116.0°	120.1°
C3	C2	C1	121.1°	119.9°
C2	C3	C4	120.6°	119.8°
C2	C3	O1	115.4°	120.1°
O2	C2	C1	122.9°	120.1°
C2	O2	HO2	109.5°	114.0°
C2	C1	C6	118.7°	120.0°
C2	C1	H1	120.7°	120.0°
C4	C3	O1	124.0°	120.0°
C3	C4	C5	118.6°	120.0°
C3	C4	H4	120.7°	120.0°
C3	O1	C8	122.8°	118.0°
C4	C5	C6	120.7°	120.1°
C5	C4	H4	120.7°	120.0°
C4	C5	H5	119.6°	120.0°
C5	C6	C18	120.6°	119.9°
C5	C6	C1	120.3°	120.2°
C6	C5	H5	119.6°	119.9°
C8	C7	C12	118.7°	119.9°
C8	C7	CL1	121.2°	120.0°
C7	C8	C9	120.1°	119.9°
C7	C8	O1	119.3°	120.1°
C12	C7	CL1	120.1°	120.0°
C7	C12	C11	122.2°	120.0°
C7	C12	H12	118.9°	120.0°
C9	C8	O1	120.7°	120.0°
C8	C9	C10	120.3°	119.9°
C8	C9	H9	119.9°	120.0°
C9	C10	C11	120.8°	120.1°
C10	C9	H9	119.8°	120.0°
C9	C10	H10	119.6°	119.9°
C10	C11	C12	118.0°	120.1°
C10	C11	CL5	121.8°	119.9°
C11	C10	H10	119.6°	120.0°
C12	C11	CL5	120.1°	120.0°
C11	C12	H12	118.9°	120.0°
C16	C15	C14	120.2°	120.0°
C15	C16	C17	119.1°	120.0°
C16	C15	H15	119.9°	120.0°
C15	C16	H16	120.5°	120.0°
C15	C14	C19	120.2°	120.0°
C14	C15	H15	119.9°	120.0°
C15	C14	H14	119.9°	120.0°
C16	C17	C13	121.3°	120.0°
C17	C16	H16	120.4°	120.0°
C16	C17	H17	119.4°	120.0°
C6	C18	C13	113.1°	109.5°
C18	C6	C1	119.1°	119.9°
C6	C18	H18	108.2°	109.5°
C6	C18	H18A	107.5°	109.5°
C18	C13	C19	120.1°	120.0°
C18	C13	C17	120.3°	120.0°
C13	C18	H18	108.3°	109.5°
C13	C18	H18A	107.4°	109.5°
C13	C19	C14	119.6°	120.0°
C19	C13	C17	119.6°	120.0°
C13	C19	H19	120.2°	120.0°
C14	C19	H19	120.2°	120.0°
C19	C14	H14	119.9°	120.0°
C6	C1	H1	120.6°	120.0°
C13	C17	H17	119.4°	120.0°
H18	C18	H18A	112.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	O2	C1	179.6°	179.7°
C2	C3	C4	O1	179.2°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	O1	C8	105.9°	81.0°
C3	C2	C1	C6	0.3°	0.5°
C2	C3	C4	H4	178.7°	180.0°
C3	C2	O2	HO2	78.0°	90.0°
C3	C2	C1	H1	179.7°	180.0°
O2	C2	C3	C4	179.5°	180.0°
O2	C2	C3	O1	0.3°	0.0°
O2	C2	C1	C6	179.3°	179.8°
O2	C2	C1	H1	0.7°	0.3°
C1	C2	C3	C4	0.8°	0.3°
C1	C2	C3	O1	179.9°	179.7°
C2	C1	C6	C5	1.0°	0.4°
C2	C1	C6	C18	178.9°	179.8°
C2	C1	C6	H1	180.0°	179.5°
C1	C2	O2	HO2	101.7°	89.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.6°	0.0°
C4	C3	O1	C8	74.9°	99.1°
C3	C4	C5	H5	179.4°	180.0°
O1	C3	C4	C5	179.6°	180.0°
C3	O1	C8	C7	168.8°	174.3°
C3	O1	C8	C9	10.5°	5.7°
O1	C3	C4	H4	0.4°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C18	178.3°	180.0°
C4	C5	C6	C1	0.5°	0.2°
C5	C6	C18	C1	177.8°	179.8°
C5	C6	C18	C13	72.7°	90.0°
C6	C5	C4	H4	179.4°	180.0°
C5	C6	C18	H18	167.3°	150.0°
C5	C6	C18	H18A	45.7°	30.0°
C5	C6	C1	H1	179.0°	180.0°
C8	C7	C12	CL1	179.8°	179.7°
C7	C8	C9	O1	179.2°	180.0°
C7	C8	C9	C10	0.1°	0.0°
C8	C7	C12	C11	0.6°	0.0°
C7	C8	C9	H9	179.9°	179.9°
C8	C7	C12	H12	179.4°	180.0°
C12	C7	C8	C9	0.3°	0.0°
C12	C7	C8	O1	179.0°	180.0°
C7	C12	C11	C10	0.8°	0.0°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	CL5	179.1°	180.0°
CL1	C7	C8	C9	180.0°	179.7°
CL1	C7	C8	O1	0.8°	0.3°
CL1	C7	C12	C11	179.6°	179.8°
CL1	C7	C12	H12	0.4°	0.3°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.3°	0.1°
C8	C9	C10	H10	179.7°	180.0°
O1	C8	C9	C10	179.1°	179.9°
O1	C8	C9	H9	0.9°	0.0°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.6°	0.0°
C9	C10	C11	CL5	178.9°	179.9°
C10	C11	C12	CL5	178.3°	180.0°
C11	C10	C9	H9	179.7°	180.0°
C10	C11	C12	H12	179.2°	180.0°
C12	C11	C10	H10	179.4°	180.0°
CL5	C11	C10	H10	1.1°	0.0°
CL5	C11	C12	H12	0.9°	0.0°
C16	C15	C14	H15	180.0°	179.6°
C15	C16	C17	H16	180.0°	179.9°
C16	C15	C14	C19	0.1°	0.1°
C15	C16	C17	C13	0.0°	0.1°
C15	C16	C17	H17	180.0°	179.9°
C16	C15	C14	H14	179.9°	179.9°
C14	C15	C16	C17	0.0°	0.1°
C15	C14	C19	C13	0.3°	0.1°
C15	C14	C19	H14	180.0°	179.9°
C14	C15	C16	H16	180.0°	179.9°
C15	C14	C19	H19	179.7°	179.9°
C16	C17	C13	C18	179.8°	180.0°
C16	C17	C13	C19	0.2°	0.0°
C16	C17	C13	H17	180.0°	180.0°
C17	C16	C15	H15	180.0°	179.7°
C6	C18	C13	H18	120.0°	120.0°
C6	C18	C13	H18A	118.4°	120.0°
C6	C18	C13	C19	100.4°	90.0°
C6	C18	C13	C17	80.0°	90.0°
C18	C6	C5	H5	1.7°	0.0°
C6	C18	H18	H18A	118.5°	120.0°
C18	C6	C1	H1	1.2°	0.3°
C18	C13	C19	C17	179.6°	179.9°
C18	C13	C19	C14	180.0°	180.0°
C13	C18	C6	C1	109.5°	90.2°
C13	C18	H18	H18A	118.5°	120.0°
C18	C13	C19	H19	0.0°	0.0°
C18	C13	C17	H17	0.2°	0.0°
C13	C19	C14	H19	180.0°	180.0°
C19	C13	C18	H18	139.6°	30.0°
C19	C13	C18	H18A	18.0°	150.0°
C19	C13	C17	H17	179.8°	180.0°
C13	C19	C14	H14	179.6°	180.0°
C14	C19	C13	C17	0.4°	0.0°
C19	C14	C15	H15	179.9°	179.7°
C1	C6	C5	H5	179.5°	179.8°
C1	C6	C18	H18	10.5°	29.8°
C1	C6	C18	H18A	132.1°	149.8°
C13	C17	C16	H16	180.0°	180.0°
C17	C13	C18	H18	40.0°	150.1°
C17	C13	C18	H18A	161.6°	30.0°
C17	C13	C19	H19	179.6°	180.0°
H4	C4	C5	H5	0.6°	0.0°
H9	C9	C10	H10	0.3°	0.1°
H15	C15	C16	H16	0.0°	0.4°
H15	C15	C14	H14	0.1°	0.4°
H16	C16	C17	H17	0.0°	0.0°
H19	C19	C14	H14	0.4°	0.0°

Definition date:	2008-12-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3FNF