PU2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	O2	sing	1.43Å	1.44Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.11Å
N2	C12	sing	1.35Å	1.30Å	Aromatic
N2	C10	doub	1.30Å	1.34Å	Aromatic
C12	N4	doub	1.34Å	1.31Å	Aromatic
C12	C11	sing	1.40Å	1.35Å	Aromatic
N4	C14	sing	1.32Å	1.32Å	Aromatic
C14	N3	doub	1.32Å	1.33Å	Aromatic
C14	F1	sing	1.35Å	1.61Å
C9	C10	sing	1.51Å	1.50Å
C9	C6	sing	1.51Å	1.51Å
C9	H9C1	sing	1.09Å	1.12Å
C9	H9C2	sing	1.09Å	1.11Å
N3	C13	sing	1.33Å	1.32Å	Aromatic
C11	C13	doub	1.40Å	1.38Å	Aromatic
C11	N1	sing	1.38Å	1.33Å	Aromatic
C13	N5	sing	1.38Å	1.42Å
N5	H5N1	sing	0.97Å	1.02Å
N5	H5N2	sing	0.97Å	1.02Å
N1	C10	sing	1.35Å	1.35Å	Aromatic
N1	H1	sing	0.97Å	1.02Å
C1	C6	doub	1.39Å	1.39Å	Aromatic
C1	C2	sing	1.39Å	1.38Å	Aromatic
C1	O2	sing	1.36Å	1.39Å
C6	C5	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	O1	sing	1.36Å	1.43Å
O1	C7	sing	1.43Å	1.43Å
C7	H7C1	sing	1.09Å	1.12Å
C7	H7C2	sing	1.09Å	1.11Å
C7	H7C3	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C18	H181	119.4°	109.5°
O2	C18	H182	108.7°	109.4°
O2	C18	H183	108.6°	109.4°
C18	O2	C1	119.4°	106.8°
H181	C18	H182	108.6°	109.5°
H181	C18	H183	108.6°	109.5°
H182	C18	H183	101.4°	109.5°
C12	N2	C10	105.7°	109.8°
N2	C12	N4	127.2°	134.5°
N2	C12	C11	110.1°	106.8°
N2	C10	C9	120.5°	124.9°
N2	C10	N1	111.0°	110.1°
N4	C12	C11	122.6°	118.7°
C12	N4	C14	114.8°	120.5°
C12	C11	C13	119.0°	118.7°
C12	C11	N1	108.8°	106.1°
N4	C14	N3	127.5°	122.5°
N4	C14	F1	115.5°	118.8°
N3	C14	F1	116.9°	118.7°
C14	N3	C13	116.8°	121.0°
C10	C9	C6	113.2°	109.5°
C10	C9	H9C1	110.8°	109.5°
C10	C9	H9C2	110.8°	109.5°
C9	C10	N1	128.4°	124.9°
C6	C9	H9C1	110.8°	109.5°
C6	C9	H9C2	110.8°	109.5°
C9	C6	C1	119.9°	120.0°
C9	C6	C5	119.7°	120.0°
H9C1	C9	H9C2	99.4°	109.4°
N3	C13	C11	119.2°	118.5°
N3	C13	N5	117.1°	120.8°
C13	C11	N1	132.1°	135.2°
C11	C13	N5	123.7°	120.7°
C11	N1	C10	104.4°	107.1°
C11	N1	H1	127.8°	126.4°
C13	N5	H5N1	123.7°	120.0°
C13	N5	H5N2	117.1°	120.1°
H5N1	N5	H5N2	119.2°	120.0°
C10	N1	H1	127.8°	126.5°
C6	C1	C2	122.5°	120.0°
C6	C1	O2	118.0°	120.0°
C1	C6	C5	120.4°	120.0°
C2	C1	O2	119.4°	120.0°
C1	C2	C3	117.9°	120.0°
C1	C2	H2	121.0°	120.0°
C6	C5	C4	117.8°	120.0°
C6	C5	H5	121.1°	120.0°
C4	C5	H5	121.1°	120.0°
C5	C4	C3	121.9°	120.0°
C5	C4	O1	116.4°	120.1°
C3	C2	H2	121.1°	120.0°
C2	C3	C4	119.5°	120.0°
C2	C3	H3	120.3°	120.0°
C4	C3	H3	120.3°	120.0°
C3	C4	O1	121.7°	120.0°
C4	O1	C7	122.4°	106.9°
O1	C7	H7C1	122.4°	109.5°
O1	C7	H7C2	107.6°	109.5°
O1	C7	H7C3	107.6°	109.4°
H7C1	C7	H7C2	107.6°	109.5°
H7C1	C7	H7C3	107.6°	109.5°
H7C2	C7	H7C3	102.2°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C18	H181	H182	125.3°	120.0°
O2	C18	H181	H183	125.3°	120.0°
O2	C18	H182	H183	114.3°	119.9°
C18	O2	C1	C6	163.7°	180.0°
C18	O2	C1	C2	17.0°	0.0°
H181	C18	H182	H183	114.3°	120.0°
H181	C18	O2	C1	180.0°	180.0°
H182	C18	O2	C1	54.8°	60.0°
H183	C18	O2	C1	54.7°	60.0°
N2	C12	N4	C11	178.5°	179.6°
N2	C12	N4	C14	178.4°	179.7°
C12	N2	C10	C9	178.3°	179.9°
N2	C12	C11	C13	176.4°	179.7°
N2	C12	C11	N1	0.6°	0.2°
C12	N2	C10	N1	1.6°	0.4°
C10	N2	C12	N4	177.3°	180.0°
C10	N2	C12	C11	1.3°	0.4°
N2	C10	C9	N1	176.1°	179.7°
N2	C10	C9	C6	78.1°	60.3°
N2	C10	C9	H9C1	156.6°	179.7°
N2	C10	C9	H9C2	47.1°	59.7°
N2	C10	N1	C11	1.2°	0.2°
N2	C10	N1	H1	178.8°	179.8°
C12	N4	C14	N3	0.9°	0.1°
C12	N4	C14	F1	178.5°	179.9°
N4	C12	C11	C13	2.3°	0.0°
N4	C12	C11	N1	178.1°	179.9°
C11	C12	N4	C14	0.0°	0.1°
C12	C11	C13	N3	3.8°	0.0°
C12	C11	C13	N1	174.6°	179.9°
C12	C11	C13	N5	179.2°	180.0°
C12	C11	N1	C10	0.3°	0.0°
C12	C11	N1	H1	179.7°	180.0°
N4	C14	N3	F1	179.4°	179.9°
N4	C14	N3	C13	0.6°	0.1°
C14	N3	C13	C11	2.9°	0.0°
C14	N3	C13	N5	179.9°	180.0°
F1	C14	N3	C13	180.0°	180.0°
C10	C9	C6	H9C1	125.3°	120.0°
C10	C9	C6	H9C2	125.3°	120.0°
C10	C9	H9C1	H9C2	116.7°	120.0°
C9	C10	N1	C11	177.6°	180.0°
C9	C10	N1	H1	2.4°	0.0°
C10	C9	C6	C1	155.6°	90.0°
C10	C9	C6	C5	23.6°	90.3°
C6	C9	H9C1	H9C2	116.7°	120.0°
C6	C9	C10	N1	98.0°	120.0°
C9	C6	C1	C5	179.1°	179.6°
C9	C6	C1	C2	178.8°	180.0°
C9	C6	C1	O2	0.5°	0.1°
C9	C6	C5	C4	178.7°	179.7°
C9	C6	C5	H5	1.3°	0.3°
H9C1	C9	C10	N1	27.3°	0.0°
H9C1	C9	C6	C1	79.1°	30.0°
H9C1	C9	C6	C5	101.7°	149.7°
H9C2	C9	C10	N1	136.7°	120.0°
H9C2	C9	C6	C1	30.3°	149.9°
H9C2	C9	C6	C5	148.9°	29.7°
N3	C13	C11	N5	177.0°	180.0°
N3	C13	C11	N1	178.4°	179.9°
N3	C13	N5	H5N1	2.9°	0.1°
N3	C13	N5	H5N2	180.0°	180.0°
C11	C13	N5	H5N1	180.0°	179.9°
C11	C13	N5	H5N2	2.9°	0.0°
C13	C11	N1	C10	174.7°	179.9°
C13	C11	N1	H1	5.3°	0.1°
N1	C11	C13	N5	4.6°	0.1°
C11	N1	C10	H1	180.0°	180.0°
C13	N5	H5N1	H5N2	177.0°	179.9°
C6	C1	C2	O2	179.3°	180.0°
C1	C6	C5	C4	2.2°	0.6°
C1	C6	C5	H5	177.8°	180.0°
C6	C1	C2	C3	1.0°	0.1°
C6	C1	C2	H2	179.0°	180.0°
C2	C1	C6	C5	2.1°	0.4°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	H3	179.8°	180.0°
O2	C1	C6	C5	178.6°	179.7°
O2	C1	C2	C3	179.7°	180.0°
O2	C1	C2	H2	0.3°	0.0°
C6	C5	C4	H5	180.0°	179.4°
C6	C5	C4	C3	1.4°	0.6°
C6	C5	C4	O1	179.6°	179.7°
C5	C4	C3	C2	0.5°	0.3°
C5	C4	C3	O1	178.1°	179.7°
C5	C4	C3	H3	179.5°	179.7°
C5	C4	O1	C7	176.7°	179.7°
H5	C5	C4	C3	178.6°	180.0°
H5	C5	C4	O1	0.4°	0.3°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	O1	178.5°	180.0°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.0°
C3	C4	O1	C7	1.5°	0.0°
H3	C3	C4	O1	1.5°	0.0°
C4	O1	C7	H7C1	180.0°	180.0°
C4	O1	C7	H7C2	54.7°	60.0°
C4	O1	C7	H7C3	54.7°	60.0°
O1	C7	H7C1	H7C2	125.3°	120.1°
O1	C7	H7C1	H7C3	125.3°	120.0°
O1	C7	H7C2	H7C3	113.1°	120.0°
H7C1	C7	H7C2	H7C3	113.2°	120.0°

Definition date:	2004-03-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1UYG