PFQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N1	doub	1.32Å	1.32Å	Aromatic
C2	N3	sing	1.32Å	1.32Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C10	C11	sing	1.48Å	1.39Å	Aromatic
C10	O6	sing	1.35Å	1.36Å	Aromatic
C10	C1	doub	1.37Å	1.40Å	Aromatic
C11	C12	doub	1.40Å	1.39Å	Aromatic
C11	C16	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	sing	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.40Å	Aromatic
C19	C18	sing	1.39Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C21	sing	1.38Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C21	C22	doub	1.38Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C17	sing	1.38Å	1.40Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
N1	C6	sing	1.33Å	1.34Å	Aromatic
C6	O6	sing	1.34Å	1.36Å	Aromatic
C6	C5	doub	1.40Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.40Å	Aromatic
C5	C1	sing	1.47Å	1.40Å	Aromatic
N9	C4	sing	1.38Å	1.34Å
N9	C8	sing	1.47Å	1.48Å
N9	H9	sing	0.97Å	1.02Å
C4	N3	doub	1.33Å	1.35Å	Aromatic
C17	C18	doub	1.39Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C1	C18	sing	1.48Å	1.40Å	Aromatic
C23	C8	sing	1.53Å	1.54Å
C23	O24	sing	1.43Å	1.43Å
C23	H231	sing	1.09Å	1.12Å
C23	H232	sing	1.09Å	1.11Å
C8	H8C1	sing	1.09Å	1.11Å
C8	H8C2	sing	1.09Å	1.12Å
O24	H24	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	N3	120.8°	122.8°
N1	C2	H2	119.6°	118.7°
C2	N1	C6	120.5°	120.8°
N3	C2	H2	119.6°	118.6°
C2	N3	C4	122.3°	120.8°
C11	C10	O6	118.4°	125.3°
C11	C10	C1	132.7°	125.2°
C10	C11	C12	124.3°	120.1°
C10	C11	C16	115.7°	120.2°
O6	C10	C1	108.9°	109.5°
C10	O6	C6	108.7°	111.3°
C10	C1	C5	106.5°	105.7°
C10	C1	C18	129.9°	127.2°
C12	C11	C16	119.9°	119.7°
C11	C12	C13	118.9°	119.8°
C11	C12	H12	120.6°	120.1°
C11	C16	C15	121.7°	119.8°
C11	C16	H16	119.1°	120.1°
C13	C12	H12	120.6°	120.1°
C12	C13	C14	120.6°	120.2°
C12	C13	H13	119.7°	119.9°
C14	C13	H13	119.7°	119.9°
C13	C14	C15	120.6°	120.3°
C13	C14	H14	119.7°	119.8°
C15	C14	H14	119.7°	119.9°
C14	C15	C16	118.3°	120.2°
C14	C15	H15	120.9°	119.9°
C16	C15	H15	120.8°	120.0°
C15	C16	H16	119.2°	120.1°
C20	C19	C18	119.2°	119.9°
C20	C19	H19	120.4°	120.0°
C19	C20	C21	121.4°	120.1°
C19	C20	H20	119.3°	120.0°
C18	C19	H19	120.4°	120.1°
C19	C18	C17	119.2°	119.7°
C19	C18	C1	121.1°	120.2°
C21	C20	H20	119.3°	119.9°
C20	C21	C22	119.3°	120.3°
C20	C21	H21	120.3°	119.8°
C22	C21	H21	120.4°	119.9°
C21	C22	C17	118.9°	120.1°
C21	C22	H22	120.5°	119.9°
C17	C22	H22	120.5°	120.0°
C22	C17	C18	121.9°	119.9°
C22	C17	H17	119.0°	120.1°
N1	C6	O6	130.5°	133.9°
N1	C6	C5	120.6°	118.4°
O6	C6	C5	108.9°	107.7°
C6	C5	C4	117.1°	118.9°
C6	C5	C1	107.0°	105.8°
C4	C5	C1	135.9°	135.3°
C5	C4	N9	122.5°	120.8°
C5	C4	N3	118.7°	118.3°
C5	C1	C18	123.6°	127.1°
C4	N9	C8	120.6°	119.9°
C4	N9	H9	119.7°	120.0°
N9	C4	N3	118.8°	120.9°
C8	N9	H9	119.7°	120.1°
N9	C8	C23	110.2°	109.4°
N9	C8	H8C1	111.9°	109.5°
N9	C8	H8C2	111.9°	109.5°
C18	C17	H17	119.0°	120.0°
C17	C18	C1	119.6°	120.2°
C8	C23	O24	109.9°	109.4°
C8	C23	H231	112.1°	109.5°
C8	C23	H232	112.1°	109.5°
C23	C8	H8C1	111.9°	109.4°
C23	C8	H8C2	111.9°	109.5°
O24	C23	H231	112.0°	109.5°
O24	C23	H232	112.0°	109.5°
C23	O24	H24	110.0°	106.8°
H231	C23	H232	98.4°	109.5°
H8C1	C8	H8C2	98.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H2	180.0°	179.9°
C2	N1	C6	O6	179.7°	180.0°
C2	N1	C6	C5	0.1°	0.2°
N1	C2	N3	C4	0.1°	0.0°
N3	C2	N1	C6	0.0°	0.1°
C2	N3	C4	C5	0.1°	0.3°
C2	N3	C4	N9	179.6°	180.0°
H2	C2	N1	C6	180.0°	180.0°
H2	C2	N3	C4	179.9°	179.9°
C11	C10	O6	C1	179.9°	180.0°
C10	C11	C12	C16	178.6°	179.8°
C10	C11	C12	C13	179.6°	180.0°
C10	C11	C12	H12	0.4°	0.0°
C10	C11	C16	C15	179.4°	179.7°
C10	C11	C16	H16	0.6°	0.2°
C11	C10	O6	C6	179.5°	180.0°
C11	C10	C1	C5	179.6°	179.7°
C11	C10	C1	C18	0.2°	0.0°
O6	C10	C11	C12	175.3°	47.2°
O6	C10	C11	C16	3.3°	133.0°
C10	O6	C6	N1	179.9°	180.0°
C10	O6	C6	C5	0.3°	0.2°
O6	C10	C1	C5	0.3°	0.3°
O6	C10	C1	C18	179.9°	180.0°
C1	C10	C11	C12	4.6°	132.8°
C1	C10	C11	C16	176.8°	46.9°
C10	C1	C18	C19	80.6°	112.9°
C1	C10	O6	C6	0.4°	0.1°
C10	C1	C5	C6	0.2°	0.4°
C10	C1	C5	C4	180.0°	179.5°
C10	C1	C5	C18	179.7°	179.7°
C10	C1	C18	C17	101.5°	67.3°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.5°	0.0°
C11	C12	C13	H13	179.6°	179.9°
C12	C11	C16	C15	1.9°	0.5°
C12	C11	C16	H16	178.1°	180.0°
C16	C11	C12	C13	1.1°	0.3°
C16	C11	C12	H12	179.0°	179.8°
C11	C16	C15	C14	2.1°	0.4°
C11	C16	C15	H16	180.0°	179.5°
C11	C16	C15	H15	177.9°	179.8°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.7°	0.1°
C12	C13	C14	H14	179.3°	180.0°
H12	C12	C13	C14	179.5°	179.9°
H12	C12	C13	H13	0.4°	0.1°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	1.5°	0.2°
C13	C14	C15	H15	178.5°	180.0°
H13	C13	C14	C15	179.3°	179.9°
H13	C13	C14	H14	0.7°	0.0°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	H16	177.9°	179.9°
H14	C14	C15	C16	178.5°	179.7°
H14	C14	C15	H15	1.5°	0.1°
H15	C15	C16	H16	2.1°	0.3°
C20	C19	C18	H19	180.0°	179.5°
C19	C20	C21	H20	180.0°	179.8°
C19	C20	C21	C22	0.0°	0.2°
C19	C20	C21	H21	179.9°	179.8°
C20	C19	C18	C17	0.7°	0.5°
C20	C19	C18	C1	178.5°	179.7°
C18	C19	C20	C21	0.3°	0.5°
C18	C19	C20	H20	179.7°	179.7°
C19	C18	C17	C22	0.6°	0.2°
C19	C18	C1	C5	99.7°	67.4°
C19	C18	C17	C1	177.9°	179.8°
C19	C18	C17	H17	179.4°	179.8°
H19	C19	C20	C21	179.6°	180.0°
H19	C19	C20	H20	0.4°	0.2°
H19	C19	C18	C17	179.3°	180.0°
H19	C19	C18	C1	1.5°	0.3°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C17	0.1°	0.1°
C20	C21	C22	H22	179.9°	180.0°
H20	C20	C21	C22	179.9°	180.0°
H20	C20	C21	H21	0.1°	0.0°
C21	C22	C17	H22	180.0°	179.9°
C21	C22	C17	C18	0.2°	0.1°
C21	C22	C17	H17	179.8°	179.9°
H21	C21	C22	C17	179.9°	180.0°
H21	C21	C22	H22	0.1°	0.0°
C22	C17	C18	H17	180.0°	180.0°
C22	C17	C18	C1	178.5°	180.0°
H22	C22	C17	C18	179.8°	180.0°
H22	C22	C17	H17	0.2°	0.0°
N1	C6	O6	C5	179.6°	179.8°
N1	C6	C5	C4	0.1°	0.6°
N1	C6	C5	C1	179.7°	179.8°
O6	C6	C5	C4	179.8°	179.6°
O6	C6	C5	C1	0.1°	0.4°
C6	C5	C4	C1	179.8°	179.0°
C6	C5	C4	N9	179.7°	179.7°
C6	C5	C4	N3	0.0°	0.6°
C6	C5	C1	C18	179.9°	179.9°
C5	C4	N9	N3	179.7°	179.7°
C5	C4	N9	C8	164.4°	179.7°
C5	C4	N9	H9	15.6°	0.3°
C4	C5	C1	C18	0.3°	0.8°
C1	C5	C4	N9	0.1°	0.8°
C1	C5	C4	N3	179.8°	179.6°
C5	C1	C18	C17	78.2°	112.3°
C4	N9	C8	H9	180.0°	180.0°
C4	N9	C8	C23	92.9°	180.0°
C4	N9	C8	H8C1	141.8°	60.1°
C4	N9	C8	H8C2	32.3°	60.0°
C8	N9	C4	N3	15.9°	0.0°
N9	C8	C23	H8C1	125.2°	119.9°
N9	C8	C23	H8C2	125.3°	120.0°
N9	C8	C23	O24	91.3°	60.0°
N9	C8	C23	H231	33.9°	60.0°
N9	C8	C23	H232	143.4°	180.0°
N9	C8	H8C1	H8C2	117.8°	120.1°
H9	N9	C4	N3	164.1°	180.0°
H9	N9	C8	C23	87.1°	0.0°
H9	N9	C8	H8C1	38.2°	119.9°
H9	N9	C8	H8C2	147.7°	120.0°
H17	C17	C18	C1	1.5°	0.1°
C8	C23	O24	H231	125.3°	120.0°
C8	C23	O24	H232	125.3°	120.0°
C8	C23	H231	H232	118.0°	120.0°
C23	C8	H8C1	H8C2	117.8°	120.0°
C8	C23	O24	H24	180.0°	179.9°
O24	C23	H231	H232	117.9°	120.1°
O24	C23	C8	H8C1	143.4°	179.9°
O24	C23	C8	H8C2	33.9°	60.0°
H231	C23	C8	H8C1	91.3°	60.0°
H231	C23	C8	H8C2	159.2°	180.0°
H231	C23	O24	H24	54.7°	60.1°
H232	C23	C8	H8C1	18.1°	60.0°
H232	C23	C8	H8C2	91.4°	60.0°
H232	C23	O24	H24	54.7°	59.9°

Definition date:	2005-05-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BRB