Q18

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.46Å	1.55Å
C1	C7	sing	1.54Å	1.55Å
C2	C3	sing	1.54Å	1.55Å
C3	N4	sing	1.44Å	1.49Å
N4	C5	sing	1.48Å	1.48Å
N4	C8	sing	1.47Å	1.51Å
C5	C6	sing	1.54Å	1.55Å
C6	C7	sing	1.51Å	1.54Å
C8	C9	sing	1.51Å	1.55Å
C9	C10	doub	1.39Å	1.40Å	Aromatic
C9	C14	sing	1.39Å	1.51Å	Aromatic
C10	C11	sing	1.41Å	1.38Å	Aromatic
C10	O15	sing	1.35Å	1.44Å
C11	C12	doub	1.39Å	1.37Å	Aromatic
C11	C17	sing	1.47Å	1.45Å
C12	C13	sing	1.37Å	1.40Å	Aromatic
C13	C14	doub	1.39Å	1.41Å	Aromatic
C14	O29	sing	1.36Å	1.37Å
O15	C16	sing	1.35Å	1.37Å
C16	C17	sing	1.42Å	1.49Å
C16	C18	doub	1.36Å	1.50Å
C17	O28	doub	1.22Å	1.28Å
C18	C19	sing	1.46Å	1.48Å
C19	C20	sing	1.48Å	1.44Å	Aromatic
C19	C23	doub	1.38Å	1.39Å	Aromatic
C20	C21	doub	1.40Å	1.39Å	Aromatic
C20	C24	sing	1.39Å	1.39Å	Aromatic
C21	N22	sing	1.38Å	1.38Å	Aromatic
C21	C27	sing	1.39Å	1.38Å	Aromatic
N22	C23	sing	1.36Å	1.36Å	Aromatic
C24	C25	doub	1.38Å	1.39Å	Aromatic
C25	C26	sing	1.39Å	1.41Å	Aromatic
C26	C27	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
N22	HN22	sing	0.97Å	1.00Å
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
O29	HO29	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	117.0°	111.7°
C1	C2	C3	113.0°	112.7°
C2	C1	H1	107.6°	109.1°
C2	C1	H1A	107.6°	109.0°
C1	C2	H2	108.6°	108.9°
C1	C2	H2A	108.6°	108.8°
C1	C7	C6	115.3°	108.9°
C7	C1	H1	107.5°	109.1°
C7	C1	H1A	107.6°	109.1°
C1	C7	H7	108.0°	109.6°
C1	C7	H7A	108.0°	109.6°
C2	C3	N4	107.2°	108.3°
C3	C2	H2	108.6°	108.8°
C3	C2	H2A	108.6°	108.8°
C2	C3	H3	110.1°	109.7°
C2	C3	H3A	110.0°	109.6°
C3	N4	C5	116.2°	113.6°
C3	N4	C8	119.1°	111.0°
N4	C3	H3	110.0°	109.7°
N4	C3	H3A	110.1°	109.7°
C5	N4	C8	122.9°	111.0°
N4	C5	C6	107.5°	113.4°
N4	C5	H5	110.0°	108.7°
N4	C5	H5A	109.9°	108.7°
N4	C8	C9	118.5°	109.5°
N4	C8	H8	107.2°	109.4°
N4	C8	H8A	107.2°	109.4°
C5	C6	C7	114.2°	112.9°
C6	C5	H5	110.0°	108.7°
C6	C5	H5A	110.0°	108.7°
C5	C6	H6	108.3°	108.8°
C5	C6	H6A	108.3°	108.8°
C7	C6	H6	108.3°	108.8°
C7	C6	H6A	108.3°	108.8°
C6	C7	H7	108.0°	109.5°
C6	C7	H7A	108.0°	109.6°
C8	C9	C10	122.7°	120.0°
C8	C9	C14	121.4°	120.1°
C9	C8	H8	107.2°	109.5°
C9	C8	H8A	107.2°	109.5°
C10	C9	C14	115.9°	119.9°
C9	C10	C11	119.4°	119.0°
C9	C10	O15	126.4°	132.2°
C9	C14	C13	120.5°	120.6°
C9	C14	O29	121.0°	119.7°
C11	C10	O15	114.2°	108.7°
C10	C11	C12	126.1°	120.4°
C10	C11	C17	103.0°	106.1°
C10	O15	C16	106.6°	111.5°
C12	C11	C17	130.9°	133.6°
C11	C12	C13	117.3°	119.9°
C11	C12	H12	121.3°	120.1°
C11	C17	C16	109.2°	105.2°
C11	C17	O28	122.2°	127.4°
C12	C13	C14	120.7°	120.2°
C13	C12	H12	121.4°	120.1°
C12	C13	H13	119.7°	119.9°
C13	C14	O29	118.5°	119.7°
C14	C13	H13	119.7°	119.9°
C14	O29	HO29	109.5°	114.0°
O15	C16	C17	107.0°	108.5°
O15	C16	C18	124.3°	125.8°
C17	C16	C18	128.6°	125.8°
C16	C17	O28	128.5°	127.4°
C16	C18	C19	129.6°	120.0°
C16	C18	H18	115.2°	120.0°
C18	C19	C20	125.9°	126.9°
C18	C19	C23	123.8°	126.8°
C19	C18	H18	115.2°	120.0°
C20	C19	C23	110.2°	106.3°
C19	C20	C21	102.7°	106.0°
C19	C20	C24	131.7°	133.9°
C19	C23	N22	107.0°	109.5°
C19	C23	H23	126.5°	125.3°
C21	C20	C24	125.6°	120.2°
C20	C21	N22	111.2°	107.8°
C20	C21	C27	117.7°	119.3°
C20	C24	C25	115.6°	119.7°
C20	C24	H24	122.2°	120.1°
N22	C21	C27	131.1°	132.9°
C21	N22	C23	108.9°	110.5°
C21	N22	HN22	125.6°	124.8°
C21	C27	C26	119.1°	119.9°
C21	C27	H27	120.4°	120.1°
C23	N22	HN22	125.5°	124.7°
N22	C23	H23	126.5°	125.2°
C24	C25	C26	120.5°	120.3°
C25	C24	H24	122.2°	120.2°
C24	C25	H25	119.7°	119.9°
C25	C26	C27	121.4°	120.6°
C26	C25	H25	119.7°	119.8°
C25	C26	H26	119.3°	119.7°
C27	C26	H26	119.3°	119.7°
C26	C27	H27	120.4°	120.0°
H1	C1	H1A	109.5°	108.9°
H2	C2	H2A	109.5°	108.8°
H3	C3	H3A	109.5°	109.7°
H5	C5	H5A	109.5°	108.5°
H6	C6	H6A	109.5°	108.7°
H7	C7	H7A	109.5°	109.7°
H8	C8	H8A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	H1	121.1°	120.6°
C2	C1	C7	H1A	121.1°	120.5°
C1	C2	C3	H2	120.5°	120.8°
C1	C2	C3	H2A	120.5°	120.8°
C1	C2	C3	N4	58.0°	81.4°
C2	C1	C7	C6	72.5°	77.2°
C2	C1	H1	H1A	116.6°	118.9°
C1	C2	H2	H2A	118.4°	118.5°
C1	C2	C3	H3	61.6°	38.3°
C1	C2	C3	H3A	177.6°	158.9°
C2	C1	C7	H7	48.4°	42.6°
C2	C1	C7	H7A	166.7°	162.9°
C7	C1	C2	C3	82.3°	61.5°
C1	C7	C6	C5	4.3°	91.7°
C1	C7	C6	H7	120.8°	119.8°
C1	C7	C6	H7A	120.8°	119.8°
C7	C1	H1	H1A	116.6°	118.9°
C7	C1	C2	H2	157.2°	177.7°
C7	C1	C2	H2A	38.2°	59.3°
C1	C7	C6	H6	116.4°	29.1°
C1	C7	C6	H6A	125.0°	147.3°
C1	C7	H7	H7A	117.3°	120.3°
C2	C3	N4	H3	119.6°	119.7°
C2	C3	N4	H3A	119.6°	119.7°
C2	C3	N4	C5	75.8°	95.4°
C2	C3	N4	C8	118.7°	138.6°
C3	C2	C1	H1	156.7°	177.9°
C3	C2	C1	H1A	38.8°	59.1°
C3	C2	H2	H2A	118.4°	118.4°
C2	C3	H3	H3A	121.1°	120.5°
C3	N4	C5	C8	165.0°	126.0°
C3	N4	C5	C6	103.2°	41.8°
C3	N4	C8	C9	173.3°	170.0°
N4	C3	C2	H2	178.5°	157.8°
N4	C3	C2	H2A	62.6°	39.4°
N4	C3	H3	H3A	121.1°	120.6°
C3	N4	C5	H5	16.5°	79.2°
C3	N4	C5	H5A	137.1°	162.9°
C3	N4	C8	H8	52.1°	70.0°
C3	N4	C8	H8A	65.4°	50.0°
N4	C5	C6	H5	119.7°	121.0°
N4	C5	C6	H5A	119.7°	121.0°
N4	C5	C6	C7	66.4°	42.2°
C5	N4	C8	C9	8.8°	62.6°
C5	N4	C3	H3	43.9°	24.3°
C5	N4	C3	H3A	164.6°	144.9°
N4	C5	H5	H5A	120.9°	118.0°
N4	C5	C6	H6	172.9°	78.6°
N4	C5	C6	H6A	54.3°	163.1°
C5	N4	C8	H8	112.5°	57.4°
C5	N4	C8	H8A	130.1°	177.4°
C8	N4	C5	C6	91.8°	167.8°
N4	C8	C9	H8	121.3°	120.0°
N4	C8	C9	H8A	121.3°	120.0°
N4	C8	C9	C10	96.3°	90.0°
N4	C8	C9	C14	83.0°	90.2°
C8	N4	C3	H3	121.7°	101.6°
C8	N4	C3	H3A	1.0°	19.0°
C8	N4	C5	H5	148.5°	46.8°
C8	N4	C5	H5A	27.9°	71.1°
N4	C8	H8	H8A	115.9°	120.0°
C5	C6	C7	H6	120.7°	120.8°
C5	C6	C7	H6A	120.7°	120.9°
C6	C5	H5	H5A	120.9°	118.1°
C5	C6	H6	H6A	117.9°	118.3°
C5	C6	C7	H7	116.5°	28.1°
C5	C6	C7	H7A	125.1°	148.4°
C6	C7	C1	H1	166.5°	162.2°
C6	C7	C1	H1A	48.6°	43.3°
C7	C6	C5	H5	53.4°	163.2°
C7	C6	C5	H5A	174.0°	78.8°
C7	C6	H6	H6A	117.9°	118.3°
C6	C7	H7	H7A	117.4°	120.3°
C8	C9	C10	C14	179.4°	179.8°
C8	C9	C10	C11	178.9°	180.0°
C8	C9	C10	O15	1.6°	0.0°
C8	C9	C14	C13	178.1°	179.8°
C8	C9	C14	O29	1.1°	0.1°
C9	C8	H8	H8A	116.0°	120.0°
C9	C10	C11	O15	179.6°	180.0°
C9	C10	C11	C12	0.8°	0.0°
C9	C10	C11	C17	179.6°	180.0°
C10	C9	C14	C13	1.3°	0.5°
C10	C9	C14	O29	179.5°	179.7°
C9	C10	O15	C16	179.9°	180.0°
C10	C9	C8	H8	25.0°	30.0°
C10	C9	C8	H8A	142.4°	150.0°
C14	C9	C10	C11	0.5°	0.2°
C14	C9	C10	O15	179.1°	179.7°
C9	C14	C13	C12	2.3°	0.4°
C9	C14	C13	O29	179.3°	179.9°
C14	C9	C8	H8	155.7°	149.8°
C14	C9	C8	H8A	38.3°	29.7°
C9	C14	C13	H13	177.7°	179.7°
C9	C14	O29	HO29	180.0°	90.1°
C10	C11	C12	C17	178.5°	179.9°
C10	C11	C12	C13	1.8°	0.1°
C11	C10	O15	C16	0.6°	0.1°
C10	C11	C17	C16	0.5°	0.0°
C10	C11	C17	O28	179.2°	180.0°
C10	C11	C12	H12	178.3°	180.0°
O15	C10	C11	C12	178.8°	180.0°
O15	C10	C11	C17	0.0°	0.0°
C10	O15	C16	C17	0.8°	0.1°
C10	O15	C16	C18	179.1°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	2.5°	0.2°
C12	C11	C17	C16	179.2°	179.9°
C12	C11	C17	O28	0.5°	0.0°
C11	C12	C13	H13	177.5°	180.0°
C17	C11	C12	C13	179.8°	180.0°
C11	C17	C16	O15	0.9°	0.0°
C11	C17	C16	O28	179.7°	180.0°
C11	C17	C16	C18	179.1°	180.0°
C17	C11	C12	H12	0.2°	0.1°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	O29	178.4°	179.7°
C14	C13	C12	H12	177.5°	179.8°
C13	C14	O29	HO29	0.7°	89.8°
O29	C14	C13	H13	1.6°	0.1°
O15	C16	C17	C18	178.2°	179.9°
O15	C16	C17	O28	178.8°	180.0°
O15	C16	C18	C19	4.2°	0.0°
O15	C16	C18	H18	175.7°	180.0°
C17	C16	C18	C19	177.8°	180.0°
C17	C16	C18	H18	2.2°	0.0°
C18	C16	C17	O28	0.6°	0.1°
C16	C18	C19	H18	180.0°	180.0°
C16	C18	C19	C20	0.5°	180.0°
C16	C18	C19	C23	174.7°	0.3°
C18	C19	C20	C23	175.7°	179.8°
C18	C19	C20	C21	176.9°	180.0°
C18	C19	C20	C24	2.4°	0.1°
C18	C19	C23	N22	177.1°	179.8°
C18	C19	C23	H23	2.9°	0.0°
C19	C20	C21	C24	179.3°	179.9°
C19	C20	C21	N22	0.6°	0.0°
C19	C20	C21	C27	179.9°	179.9°
C20	C19	C23	N22	1.3°	0.4°
C19	C20	C24	C25	178.5°	179.9°
C20	C19	C18	H18	179.5°	0.0°
C20	C19	C23	H23	178.7°	179.8°
C19	C20	C24	H24	1.5°	0.1°
C23	C19	C20	C21	1.2°	0.2°
C23	C19	C20	C24	178.0°	179.7°
C19	C23	N22	C21	0.9°	0.4°
C19	C23	N22	H23	180.0°	179.8°
C23	C19	C18	H18	5.4°	179.7°
C19	C23	N22	HN22	179.1°	179.8°
C20	C21	N22	C27	179.2°	180.0°
C20	C21	N22	C23	0.1°	0.3°
C21	C20	C24	C25	0.6°	0.0°
C20	C21	C27	C26	0.8°	0.0°
C20	C21	N22	HN22	179.9°	180.0°
C21	C20	C24	H24	179.4°	180.0°
C20	C21	C27	H27	179.2°	180.0°
C24	C20	C21	N22	178.7°	180.0°
C24	C20	C21	C27	0.6°	0.0°
C20	C24	C25	H24	180.0°	180.0°
C20	C24	C25	C26	1.7°	0.0°
C20	C24	C25	H25	178.3°	179.9°
C21	N22	C23	HN22	180.0°	179.8°
N22	C21	C27	C26	178.4°	180.0°
C21	N22	C23	H23	179.1°	179.7°
N22	C21	C27	H27	1.6°	0.0°
C27	C21	N22	C23	179.0°	179.7°
C21	C27	C26	C25	0.3°	0.1°
C21	C27	C26	H27	180.0°	180.0°
C27	C21	N22	HN22	0.9°	0.1°
C21	C27	C26	H26	179.7°	180.0°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	C27	1.6°	0.1°
C24	C25	C26	H26	178.4°	180.0°
C25	C26	C27	H26	180.0°	180.0°
C26	C25	C24	H24	178.3°	180.0°
C25	C26	C27	H27	179.7°	179.9°
C27	C26	C25	H25	178.4°	180.0°
H1	C1	C2	H2	36.1°	57.1°
H1	C1	C2	H2A	82.8°	61.3°
H1	C1	C7	H7	72.7°	78.0°
H1	C1	C7	H7A	45.6°	42.3°
H1A	C1	C2	H2	81.7°	61.7°
H1A	C1	C2	H2A	159.3°	179.9°
H1A	C1	C7	H7	169.5°	163.1°
H1A	C1	C7	H7A	72.2°	76.5°
H2	C2	C3	H3	58.9°	82.5°
H2	C2	C3	H3A	61.9°	38.1°
H2A	C2	C3	H3	177.8°	159.1°
H2A	C2	C3	H3A	57.1°	80.3°
H5	C5	C6	H6	67.3°	42.4°
H5	C5	C6	H6A	174.0°	75.8°
H5A	C5	C6	H6	53.3°	160.3°
H5A	C5	C6	H6A	65.4°	42.1°
H6	C6	C7	H7	122.8°	148.9°
H6	C6	C7	H7A	4.4°	90.7°
H6A	C6	C7	H7	4.1°	92.9°
H6A	C6	C7	H7A	114.2°	27.5°
H12	C12	C13	H13	2.5°	0.1°
HN22	N22	C23	H23	0.9°	0.0°
H24	C24	C25	H25	1.7°	0.1°
H25	C25	C26	H26	1.6°	0.1°
H26	C26	C27	H27	0.3°	0.0°

Definition date:	2011-12-01
Last modified:	2012-08-03
Release status:	REL
Processing site:	PDBJ
Derived from:	3UMX