PU6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C17	sing	1.53Å	1.53Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
C18	H183	sing	1.09Å	1.11Å
C17	C16	sing	1.53Å	1.54Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.11Å
C16	C15	sing	1.53Å	1.54Å
C16	H161	sing	1.09Å	1.12Å
C16	H162	sing	1.09Å	1.12Å
C15	N2	sing	1.46Å	1.47Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.12Å
N2	C12	sing	1.37Å	1.36Å	Aromatic
N2	C10	sing	1.36Å	1.36Å	Aromatic
C12	N4	doub	1.33Å	1.36Å	Aromatic
C12	C11	sing	1.40Å	1.39Å	Aromatic
N4	C14	sing	1.32Å	1.35Å	Aromatic
C14	N3	doub	1.32Å	1.35Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
N3	C13	sing	1.33Å	1.36Å	Aromatic
C11	C13	doub	1.40Å	1.37Å	Aromatic
C11	N1	sing	1.36Å	1.35Å	Aromatic
C13	N5	sing	1.38Å	1.37Å
N5	H5N1	sing	0.97Å	1.02Å
N5	H5N2	sing	0.97Å	1.02Å
N1	C10	doub	1.30Å	1.35Å	Aromatic
C10	C9	sing	1.51Å	1.51Å
C9	C1	sing	1.51Å	1.52Å
C9	H9C1	sing	1.09Å	1.12Å
C9	H9C2	sing	1.09Å	1.11Å
C1	C6	doub	1.38Å	1.41Å	Aromatic
C1	C2	sing	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	O3	sing	1.37Å	1.39Å
C5	C4	doub	1.39Å	1.37Å	Aromatic
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
O3	C7	sing	1.44Å	1.44Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	O1	sing	1.36Å	1.39Å
O1	C7	sing	1.44Å	1.43Å
C7	H7C1	sing	1.09Å	1.11Å
C7	H7C2	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C18	H181	114.4°	109.5°
C17	C18	H182	110.4°	109.5°
C17	C18	H183	110.4°	109.5°
C18	C17	C16	114.3°	109.5°
C18	C17	H171	110.4°	109.5°
C18	C17	H172	110.4°	109.5°
H181	C18	H182	110.4°	109.5°
H181	C18	H183	110.4°	109.5°
H182	C18	H183	99.8°	109.4°
C16	C17	H171	110.4°	109.5°
C16	C17	H172	110.4°	109.5°
C17	C16	C15	114.1°	109.5°
C17	C16	H161	110.5°	109.5°
C17	C16	H162	110.5°	109.4°
H171	C17	H172	99.8°	109.4°
C15	C16	H161	110.5°	109.5°
C15	C16	H162	110.5°	109.5°
C16	C15	N2	107.5°	109.5°
C16	C15	H151	112.9°	109.5°
C16	C15	H152	113.0°	109.5°
H161	C16	H162	99.8°	109.5°
N2	C15	H151	113.0°	109.5°
N2	C15	H152	113.0°	109.4°
C15	N2	C12	126.3°	126.3°
C15	N2	C10	126.2°	126.2°
H151	C15	H152	97.5°	109.5°
C12	N2	C10	107.5°	107.5°
N2	C12	N4	129.5°	134.9°
N2	C12	C11	108.8°	106.0°
N2	C10	N1	107.5°	110.0°
N2	C10	C9	124.2°	125.1°
N4	C12	C11	121.7°	119.1°
C12	N4	C14	117.3°	120.6°
C12	C11	C13	120.3°	118.2°
C12	C11	N1	105.4°	107.1°
N4	C14	N3	121.5°	122.5°
N4	C14	H14	119.3°	118.7°
N3	C14	H14	119.3°	118.8°
C14	N3	C13	122.6°	121.2°
N3	C13	C11	116.7°	118.4°
N3	C13	N5	120.4°	120.7°
C13	C11	N1	134.3°	134.7°
C11	C13	N5	122.9°	120.8°
C11	N1	C10	110.7°	109.4°
C13	N5	H5N1	120.4°	120.0°
C13	N5	H5N2	122.9°	119.9°
H5N1	N5	H5N2	116.7°	120.0°
N1	C10	C9	128.3°	124.9°
C10	C9	C1	108.4°	109.5°
C10	C9	H9C1	112.6°	109.5°
C10	C9	H9C2	112.6°	109.4°
C1	C9	H9C1	112.6°	109.5°
C1	C9	H9C2	112.6°	109.5°
C9	C1	C6	121.2°	120.0°
C9	C1	C2	118.2°	119.9°
H9C1	C9	H9C2	97.8°	109.4°
C6	C1	C2	120.6°	120.1°
C1	C6	C5	117.2°	120.1°
C1	C6	H6	121.4°	120.0°
C1	C2	C3	120.5°	120.2°
C1	C2	H2	119.7°	119.9°
C5	C6	H6	121.4°	120.0°
C6	C5	O3	129.6°	131.5°
C6	C5	C4	121.9°	119.8°
O3	C5	C4	108.6°	108.7°
C5	O3	C7	109.3°	105.5°
C5	C4	C3	122.0°	119.9°
C5	C4	O1	109.2°	108.7°
C3	C2	H2	119.7°	119.9°
C2	C3	C4	117.8°	120.0°
C2	C3	H3	121.1°	120.0°
O3	C7	O1	104.3°	103.7°
O3	C7	H7C1	114.2°	110.5°
O3	C7	H7C2	114.2°	110.6°
C4	C3	H3	121.1°	120.0°
C3	C4	O1	128.8°	131.5°
C4	O1	C7	108.6°	105.5°
O1	C7	H7C1	114.1°	110.6°
O1	C7	H7C2	114.1°	110.6°
H7C1	C7	H7C2	96.3°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C18	H181	H182	125.3°	120.0°
C17	C18	H181	H183	125.3°	120.0°
C17	C18	H182	H183	116.3°	120.0°
C18	C17	C16	H171	125.3°	120.1°
C18	C17	C16	H172	125.3°	120.0°
C18	C17	H171	H172	116.3°	119.9°
C18	C17	C16	C15	69.0°	180.0°
C18	C17	C16	H161	165.7°	60.0°
C18	C17	C16	H162	56.2°	60.0°
H181	C18	H182	H183	116.3°	120.0°
H181	C18	C17	C16	180.0°	180.0°
H181	C18	C17	H171	54.7°	60.0°
H181	C18	C17	H172	54.7°	59.9°
H182	C18	C17	C16	54.7°	60.0°
H182	C18	C17	H171	180.0°	60.1°
H182	C18	C17	H172	70.5°	180.0°
H183	C18	C17	C16	54.7°	60.0°
H183	C18	C17	H171	70.5°	180.0°
H183	C18	C17	H172	180.0°	60.1°
C16	C17	H171	H172	116.3°	120.0°
C17	C16	C15	H161	125.2°	120.0°
C17	C16	C15	H162	125.3°	120.0°
C17	C16	H161	H162	116.4°	120.0°
C17	C16	C15	N2	76.7°	180.0°
C17	C16	C15	H151	158.0°	60.0°
C17	C16	C15	H152	48.6°	60.0°
H171	C17	C16	C15	56.2°	59.9°
H171	C17	C16	H161	69.0°	179.9°
H171	C17	C16	H162	178.5°	60.1°
H172	C17	C16	C15	165.7°	60.0°
H172	C17	C16	H161	40.5°	60.0°
H172	C17	C16	H162	69.0°	180.0°
C15	C16	H161	H162	116.4°	120.0°
C16	C15	N2	H151	125.3°	120.0°
C16	C15	N2	H152	125.3°	120.1°
C16	C15	H151	H152	118.9°	120.0°
C16	C15	N2	C12	77.3°	90.2°
C16	C15	N2	C10	104.0°	89.9°
H161	C16	C15	N2	48.5°	60.0°
H161	C16	C15	H151	76.7°	180.0°
H161	C16	C15	H152	173.8°	60.0°
H162	C16	C15	N2	158.1°	60.0°
H162	C16	C15	H151	32.8°	60.0°
H162	C16	C15	H152	76.7°	180.0°
N2	C15	H151	H152	118.9°	119.9°
C15	N2	C12	C10	178.9°	179.9°
C15	N2	C12	N4	0.2°	0.6°
C15	N2	C12	C11	179.2°	179.8°
C15	N2	C10	N1	178.8°	179.9°
C15	N2	C10	C9	0.5°	0.1°
H151	C15	N2	C12	48.0°	149.8°
H151	C15	N2	C10	130.7°	30.1°
H152	C15	N2	C12	157.4°	29.8°
H152	C15	N2	C10	21.3°	150.0°
N2	C12	N4	C11	179.4°	179.1°
N2	C12	N4	C14	179.7°	179.7°
N2	C12	C11	C13	179.3°	179.8°
N2	C12	C11	N1	0.6°	0.3°
C12	N2	C10	N1	0.0°	0.2°
C12	N2	C10	C9	179.4°	179.8°
C10	N2	C12	N4	179.1°	179.5°
C10	N2	C12	C11	0.4°	0.3°
N2	C10	N1	C11	0.4°	0.0°
N2	C10	N1	C9	179.3°	180.0°
N2	C10	C9	C1	76.8°	89.9°
N2	C10	C9	H9C1	158.0°	150.0°
N2	C10	C9	H9C2	48.5°	30.0°
C12	N4	C14	N3	0.4°	0.4°
C12	N4	C14	H14	179.5°	179.8°
N4	C12	C11	C13	1.2°	0.5°
N4	C12	C11	N1	178.9°	179.7°
C11	C12	N4	C14	0.3°	0.6°
C12	C11	C13	N3	1.2°	0.2°
C12	C11	C13	N1	179.9°	179.8°
C12	C11	C13	N5	178.7°	179.7°
C12	C11	N1	C10	0.7°	0.2°
N4	C14	N3	H14	180.0°	179.9°
N4	C14	N3	C13	0.4°	0.1°
C14	N3	C13	C11	0.5°	0.0°
C14	N3	C13	N5	179.4°	179.9°
H14	C14	N3	C13	179.6°	179.9°
N3	C13	C11	N5	179.9°	179.8°
N3	C13	C11	N1	178.9°	180.0°
N3	C13	N5	H5N1	180.0°	0.1°
N3	C13	N5	H5N2	0.1°	180.0°
C11	C13	N5	H5N1	0.1°	179.9°
C11	C13	N5	H5N2	180.0°	0.1°
C13	C11	N1	C10	179.3°	179.9°
N1	C11	C13	N5	1.2°	0.1°
C11	N1	C10	C9	179.8°	180.0°
C13	N5	H5N1	H5N2	179.9°	179.9°
N1	C10	C9	C1	102.4°	90.0°
N1	C10	C9	H9C1	22.8°	30.0°
N1	C10	C9	H9C2	132.3°	150.0°
C10	C9	C1	H9C1	125.3°	120.1°
C10	C9	C1	H9C2	125.3°	119.9°
C10	C9	H9C1	H9C2	118.5°	119.9°
C10	C9	C1	C6	42.3°	90.2°
C10	C9	C1	C2	138.9°	90.1°
C1	C9	H9C1	H9C2	118.5°	120.0°
C9	C1	C6	C2	178.8°	179.7°
C9	C1	C6	C5	178.9°	179.8°
C9	C1	C6	H6	1.1°	0.0°
C9	C1	C2	C3	179.0°	180.0°
C9	C1	C2	H2	1.0°	0.1°
H9C1	C9	C1	C6	83.0°	149.7°
H9C1	C9	C1	C2	95.8°	30.0°
H9C2	C9	C1	C6	167.5°	29.7°
H9C2	C9	C1	C2	13.6°	150.0°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	O3	179.8°	179.8°
C1	C6	C5	C4	0.4°	0.5°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	H2	179.9°	179.8°
C2	C1	C6	C5	0.1°	0.5°
C2	C1	C6	H6	179.9°	179.7°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	H3	179.6°	179.9°
C6	C5	O3	C4	179.8°	179.7°
C6	C5	O3	C7	180.0°	163.0°
C6	C5	C4	C3	0.8°	0.2°
C6	C5	C4	O1	180.0°	179.7°
H6	C6	C5	O3	0.2°	0.0°
H6	C6	C5	C4	179.6°	179.7°
O3	C5	C4	C3	179.5°	180.0°
O3	C5	C4	O1	0.3°	0.0°
C5	O3	C7	O1	0.1°	27.1°
C5	O3	C7	H7C1	125.2°	91.5°
C5	O3	C7	H7C2	125.3°	145.7°
C5	C4	C3	C2	0.7°	0.0°
C4	C5	O3	C7	0.2°	17.3°
C5	C4	C3	O1	179.0°	180.0°
C5	C4	C3	H3	179.3°	179.9°
C5	C4	O1	C7	0.2°	17.3°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	O1	179.7°	180.0°
H2	C2	C3	C4	179.6°	179.9°
H2	C2	C3	H3	0.4°	0.0°
O3	C7	O1	C4	0.1°	27.1°
O3	C7	O1	H7C1	125.3°	118.5°
O3	C7	O1	H7C2	125.3°	118.6°
O3	C7	H7C1	H7C2	120.1°	122.8°
C3	C4	O1	C7	179.3°	162.7°
H3	C3	C4	O1	0.2°	0.1°
C4	O1	C7	H7C1	125.3°	91.4°
C4	O1	C7	H7C2	125.2°	145.7°
O1	C7	H7C1	H7C2	120.0°	122.9°

Definition date:	2004-03-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1UY9