PRD_001062

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.23Å
C1	O2	sing	1.35Å	1.37Å
O2	C2	sing	1.45Å	1.39Å
C2	C3	sing	1.51Å	1.40Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	doub	1.38Å	1.38Å	Aromatic
C3	C8	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C4	H3	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	H4	sing	1.08Å	1.08Å
C6	C7	sing	1.38Å	1.39Å	Aromatic
C6	H5	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	C9	sing	1.46Å	1.50Å
N1	H8	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.56Å
C9	C11	sing	1.53Å	1.54Å
C9	H9	sing	1.09Å	1.10Å
C10	O3	doub	1.21Å	1.24Å
C11	C12	sing	1.53Å	1.54Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.54Å
C12	C14	sing	1.53Å	1.52Å
C12	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
N2	C15	sing	1.47Å	1.50Å
N2	H19	sing	0.97Å	1.00Å
C15	C16	sing	1.51Å	1.56Å
C15	C17	sing	1.53Å	1.55Å
C15	H20	sing	1.09Å	1.10Å
C16	O4	doub	1.21Å	1.24Å
C17	C18	sing	1.51Å	1.54Å
C17	H21	sing	1.09Å	1.10Å
C17	H22	sing	1.09Å	1.10Å
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C20	sing	1.38Å	1.39Å	Aromatic
C19	C21	sing	1.38Å	1.39Å	Aromatic
C19	H23	sing	1.08Å	1.08Å
C20	C22	doub	1.38Å	1.39Å	Aromatic
C20	H24	sing	1.08Å	1.08Å
C21	C23	doub	1.38Å	1.39Å	Aromatic
C21	H25	sing	1.08Å	1.08Å
C22	C23	sing	1.38Å	1.39Å	Aromatic
C22	H26	sing	1.08Å	1.08Å
C23	H27	sing	1.08Å	1.08Å
C24	C26	sing	1.53Å	1.58Å
C26	C27	sing	1.53Å	1.57Å
C26	N3	sing	1.46Å	1.44Å
C27	N4	sing	1.47Å	1.47Å
O5	C25	doub	1.21Å	1.22Å
N4	C25	sing	1.35Å	1.34Å
C25	C28	sing	1.51Å	1.55Å
C24	O6	sing	1.43Å	1.24Å
N3	H28	sing	0.97Å	1.00Å
C26	H29	sing	1.09Å	1.10Å
C27	H30	sing	1.09Å	1.10Å
C27	H31	sing	1.09Å	1.10Å
C28	H32	sing	1.09Å	1.10Å
C28	H33	sing	1.09Å	1.10Å
C28	H34	sing	1.09Å	1.10Å
N4	H35	sing	0.97Å	1.00Å
O6	H36	sing	0.97Å	0.95Å
C24	H37	sing	1.09Å	1.10Å
C24	H38	sing	1.09Å	1.10Å
C1	N1	sing	1.35Å	1.34Å
C10	N2	sing	1.35Å	1.35Å
C16	N3	sing	1.35Å	1.29Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	112.2°	120.1°
O1	C1	N1	118.7°	120.0°
C1	O2	C2	116.8°	117.0°
O2	C1	N1	124.8°	120.0°
O2	C2	C3	102.4°	109.5°
O2	C2	H1	111.2°	109.5°
O2	C2	H2	111.2°	109.5°
C3	C2	H1	111.2°	109.5°
C3	C2	H2	111.2°	109.5°
C2	C3	C4	115.6°	120.0°
C2	C3	C8	126.7°	120.0°
H1	C2	H2	109.5°	109.5°
C4	C3	C8	117.4°	120.0°
C3	C4	C5	122.0°	120.0°
C3	C4	H3	119.0°	120.0°
C3	C8	C7	121.2°	120.0°
C3	C8	H7	119.4°	120.0°
C5	C4	H3	119.0°	120.0°
C4	C5	C6	119.9°	120.0°
C4	C5	H4	120.0°	120.0°
C6	C5	H4	120.0°	120.0°
C5	C6	C7	119.0°	120.0°
C5	C6	H5	120.5°	120.0°
C7	C6	H5	120.5°	120.0°
C6	C7	C8	120.3°	120.0°
C6	C7	H6	119.8°	120.0°
C8	C7	H6	119.9°	120.0°
C7	C8	H7	119.4°	120.0°
C9	N1	H8	118.9°	120.0°
N1	C9	C10	118.9°	109.5°
N1	C9	C11	110.1°	109.5°
N1	C9	H9	109.0°	109.4°
C9	N1	C1	122.2°	120.0°
H8	N1	C1	118.9°	120.0°
C10	C9	C11	101.5°	109.5°
C10	C9	H9	108.2°	109.4°
C9	C10	O3	121.4°	120.0°
C9	C10	N2	115.7°	120.0°
C11	C9	H9	108.5°	109.5°
C9	C11	C12	115.4°	109.4°
C9	C11	H10	108.0°	109.5°
C9	C11	H11	108.0°	109.5°
O3	C10	N2	122.0°	120.1°
C12	C11	H10	108.0°	109.5°
C12	C11	H11	108.0°	109.5°
C11	C12	C13	111.3°	109.5°
C11	C12	C14	109.8°	109.5°
C11	C12	H12	109.2°	109.5°
H10	C11	H11	109.5°	109.5°
C13	C12	C14	107.8°	109.5°
C13	C12	H12	109.2°	109.5°
C12	C13	H13	109.5°	109.5°
C12	C13	H14	109.5°	109.5°
C12	C13	H15	109.4°	109.4°
C14	C12	H12	109.5°	109.5°
C12	C14	H16	109.5°	109.5°
C12	C14	H17	109.5°	109.4°
C12	C14	H18	109.4°	109.5°
H13	C13	H14	109.4°	109.5°
H13	C13	H15	109.5°	109.4°
H14	C13	H15	109.5°	109.5°
H16	C14	H17	109.5°	109.5°
H16	C14	H18	109.5°	109.4°
H17	C14	H18	109.5°	109.5°
C15	N2	H19	120.6°	120.0°
N2	C15	C16	108.4°	109.4°
N2	C15	C17	117.0°	109.5°
N2	C15	H20	107.9°	109.5°
C15	N2	C10	118.7°	119.9°
H19	N2	C10	120.7°	120.1°
C16	C15	C17	108.8°	109.4°
C16	C15	H20	107.1°	109.5°
C15	C16	O4	127.0°	120.0°
C15	C16	N3	109.3°	120.0°
C17	C15	H20	107.2°	109.5°
C15	C17	C18	115.9°	109.4°
C15	C17	H21	107.8°	109.5°
C15	C17	H22	107.8°	109.5°
O4	C16	N3	123.6°	120.0°
C18	C17	H21	107.8°	109.5°
C18	C17	H22	107.9°	109.5°
C17	C18	C19	121.1°	120.0°
C17	C18	C20	119.5°	120.1°
H21	C17	H22	109.5°	109.5°
C19	C18	C20	119.3°	120.0°
C18	C19	C21	120.3°	120.0°
C18	C19	H23	119.9°	120.0°
C18	C20	C22	120.4°	120.1°
C18	C20	H24	119.8°	119.9°
C21	C19	H23	119.8°	120.0°
C19	C21	C23	119.9°	120.0°
C19	C21	H25	120.0°	120.0°
C22	C20	H24	119.8°	120.0°
C20	C22	C23	120.1°	120.0°
C20	C22	H26	119.9°	120.0°
C23	C21	H25	120.1°	120.0°
C21	C23	C22	119.9°	120.0°
C21	C23	H27	120.1°	120.0°
C23	C22	H26	119.9°	120.0°
C22	C23	H27	120.0°	120.0°
C24	C26	C27	120.2°	109.4°
C24	C26	N3	112.4°	109.5°
C26	C24	O6	126.4°	109.5°
C24	C26	H29	105.2°	109.4°
C26	C24	H37	105.1°	109.4°
C26	C24	H38	105.1°	109.5°
C27	C26	N3	106.0°	109.5°
C26	C27	N4	108.2°	109.4°
C27	C26	H29	105.3°	109.5°
C26	C27	H30	109.8°	109.5°
C26	C27	H31	109.8°	109.5°
C26	N3	H28	118.2°	120.0°
N3	C26	H29	106.8°	109.5°
C26	N3	C16	123.7°	120.0°
C27	N4	C25	119.8°	120.0°
N4	C27	H30	109.8°	109.5°
N4	C27	H31	109.8°	109.5°
C27	N4	H35	120.1°	120.0°
O5	C25	N4	122.2°	120.0°
O5	C25	C28	118.7°	120.0°
N4	C25	C28	117.6°	120.0°
C25	N4	H35	120.1°	120.0°
C25	C28	H32	109.5°	109.5°
C25	C28	H33	109.5°	109.5°
C25	C28	H34	109.4°	109.5°
C24	O6	H36	109.5°	114.0°
O6	C24	H37	105.1°	109.5°
O6	C24	H38	105.1°	109.5°
H28	N3	C16	118.2°	120.0°
H30	C27	H31	109.5°	109.5°
H32	C28	H33	109.5°	109.4°
H32	C28	H34	109.5°	109.5°
H33	C28	H34	109.5°	109.4°
H37	C24	H38	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	N1	156.3°	179.7°
O1	C1	O2	C2	154.2°	0.0°
O1	C1	N1	C9	25.3°	5.0°
O1	C1	N1	H8	154.7°	175.0°
C1	O2	C2	C3	87.6°	180.0°
C1	O2	C2	H1	153.5°	60.0°
C1	O2	C2	H2	31.2°	60.0°
O2	C1	N1	C9	179.9°	174.7°
O2	C1	N1	H8	0.2°	5.3°
O2	C2	C3	H1	118.8°	120.0°
O2	C2	C3	H2	118.8°	120.0°
O2	C2	H1	H2	123.3°	120.0°
O2	C2	C3	C4	9.5°	90.0°
O2	C2	C3	C8	164.5°	90.3°
C2	O2	C1	N1	2.1°	179.7°
C3	C2	H1	H2	123.3°	120.0°
C2	C3	C4	C8	174.6°	179.7°
C2	C3	C4	C5	177.9°	180.0°
C2	C3	C4	H3	2.1°	0.0°
C2	C3	C8	C7	177.4°	179.8°
C2	C3	C8	H7	2.6°	0.1°
H1	C2	C3	C4	128.4°	30.0°
H1	C2	C3	C8	45.6°	149.7°
H2	C2	C3	C4	109.3°	150.0°
H2	C2	C3	C8	76.7°	29.7°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	1.7°	0.0°
C3	C4	C5	H4	178.3°	180.0°
C4	C3	C8	C7	3.5°	0.5°
C4	C3	C8	H7	176.5°	179.8°
C8	C3	C4	C5	3.4°	0.3°
C8	C3	C4	H3	176.6°	179.7°
C3	C8	C7	C6	2.0°	0.4°
C3	C8	C7	H7	180.0°	179.7°
C3	C8	C7	H6	178.0°	179.6°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	0.1°	0.1°
C4	C5	C6	H5	179.9°	180.0°
H3	C4	C5	C6	178.3°	180.0°
H3	C4	C5	H4	1.7°	0.0°
C5	C6	C7	H5	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.2°
C5	C6	C7	H6	179.8°	179.9°
H4	C5	C6	C7	179.9°	179.9°
H4	C5	C6	H5	0.1°	0.0°
C6	C7	C8	H6	180.0°	179.9°
C6	C7	C8	H7	178.0°	179.8°
H5	C6	C7	C8	179.8°	179.8°
H5	C6	C7	H6	0.2°	0.1°
H6	C7	C8	H7	2.0°	0.1°
C9	N1	H8	C1	180.0°	180.0°
N1	C9	C10	C11	120.9°	120.0°
N1	C9	C10	H9	125.0°	119.9°
N1	C9	C11	H9	119.3°	120.0°
N1	C9	C10	O3	54.2°	13.4°
N1	C9	C11	C12	55.5°	173.9°
N1	C9	C11	H10	65.3°	53.9°
N1	C9	C11	H11	176.4°	66.1°
N1	C9	C10	N2	136.4°	166.7°
H8	N1	C9	C10	78.2°	28.5°
H8	N1	C9	C11	38.3°	91.5°
H8	N1	C9	H9	157.2°	148.4°
C10	C9	C11	H9	113.9°	120.0°
C9	C10	O3	N2	168.7°	179.9°
C10	C9	C11	C12	177.6°	66.0°
C10	C9	C11	H10	61.6°	174.0°
C10	C9	C11	H11	56.7°	53.9°
C9	C10	N2	C15	180.0°	174.8°
C9	C10	N2	H19	0.0°	5.1°
C10	C9	N1	C1	101.9°	151.5°
C11	C9	C10	O3	66.7°	106.7°
C9	C11	C12	H10	120.8°	120.0°
C9	C11	C12	H11	120.9°	120.0°
C9	C11	H10	H11	117.3°	120.0°
C9	C11	C12	C13	178.7°	66.3°
C9	C11	C12	C14	62.1°	173.7°
C9	C11	C12	H12	58.0°	53.7°
C11	C9	N1	C1	141.7°	88.5°
C11	C9	C10	N2	102.7°	73.3°
H9	C9	C10	O3	179.3°	133.3°
H9	C9	C11	C12	63.7°	53.9°
H9	C9	C11	H10	175.4°	66.1°
H9	C9	C11	H11	57.1°	173.9°
H9	C9	N1	C1	22.8°	31.6°
H9	C9	C10	N2	11.4°	46.8°
O3	C10	N2	C15	10.7°	5.2°
O3	C10	N2	H19	169.3°	174.8°
C12	C11	H10	H11	117.3°	120.0°
C11	C12	C13	C14	120.5°	120.0°
C11	C12	C13	H12	120.7°	120.0°
C11	C12	C14	H12	119.9°	120.0°
C11	C12	C13	H13	180.0°	175.9°
C11	C12	C13	H14	60.0°	55.8°
C11	C12	C13	H15	60.0°	64.2°
C11	C12	C14	H16	180.0°	60.0°
C11	C12	C14	H17	60.0°	180.0°
C11	C12	C14	H18	60.0°	60.0°
H10	C11	C12	C13	57.8°	53.7°
H10	C11	C12	C14	177.1°	66.3°
H10	C11	C12	H12	62.8°	173.7°
H11	C11	C12	C13	60.4°	173.8°
H11	C11	C12	C14	58.8°	53.8°
H11	C11	C12	H12	178.9°	66.3°
C13	C12	C14	H12	118.7°	120.0°
C12	C13	H13	H14	120.0°	120.0°
C12	C13	H13	H15	120.0°	119.9°
C12	C13	H14	H15	120.0°	120.0°
C13	C12	C14	H16	58.6°	180.0°
C13	C12	C14	H17	61.4°	60.0°
C13	C12	C14	H18	178.6°	60.0°
C14	C12	C13	H13	59.5°	64.1°
C14	C12	C13	H14	179.5°	175.8°
C14	C12	C13	H15	60.5°	55.8°
C12	C14	H16	H17	120.0°	120.0°
C12	C14	H16	H18	120.0°	120.0°
C12	C14	H17	H18	119.9°	120.0°
H12	C12	C13	H13	59.3°	55.9°
H12	C12	C13	H14	60.6°	64.2°
H12	C12	C13	H15	179.4°	175.8°
H12	C12	C14	H16	60.1°	60.0°
H12	C12	C14	H17	179.9°	60.0°
H12	C12	C14	H18	59.9°	180.0°
H13	C13	H14	H15	120.0°	120.0°
H16	C14	H17	H18	120.0°	120.0°
C15	N2	H19	C10	180.0°	180.0°
N2	C15	C16	C17	128.2°	120.0°
N2	C15	C16	H20	116.2°	120.0°
N2	C15	C17	H20	121.2°	120.1°
N2	C15	C16	O4	38.5°	0.0°
N2	C15	C17	C18	58.5°	65.1°
N2	C15	C17	H21	62.5°	54.9°
N2	C15	C17	H22	179.5°	175.0°
N2	C15	C16	N3	137.3°	180.0°
H19	N2	C15	C16	109.5°	25.0°
H19	N2	C15	C17	13.9°	95.0°
H19	N2	C15	H20	134.8°	145.0°
C16	C15	C17	H20	115.5°	120.0°
C15	C16	O4	N3	175.2°	179.9°
C16	C15	C17	C18	178.3°	175.0°
C16	C15	C17	H21	60.8°	65.0°
C16	C15	C17	H22	57.3°	55.0°
C15	C16	N3	C26	179.9°	180.0°
C15	C16	N3	H28	0.1°	0.1°
C16	C15	N2	C10	70.5°	155.0°
C17	C15	C16	O4	89.7°	120.0°
C15	C17	C18	H21	120.9°	120.0°
C15	C17	C18	H22	121.0°	120.0°
C15	C17	H21	H22	117.0°	120.0°
C15	C17	C18	C19	77.4°	90.0°
C15	C17	C18	C20	104.2°	90.3°
C17	C15	N2	C10	166.1°	85.0°
C17	C15	C16	N3	94.5°	60.1°
H20	C15	C16	O4	154.7°	120.0°
H20	C15	C17	C18	62.7°	55.0°
H20	C15	C17	H21	176.3°	175.0°
H20	C15	C17	H22	58.2°	65.0°
H20	C15	N2	C10	45.2°	35.1°
H20	C15	C16	N3	21.1°	59.9°
O4	C16	N3	C26	4.1°	0.1°
O4	C16	N3	H28	175.9°	NaN°
C18	C17	H21	H22	117.1°	120.0°
C17	C18	C19	C20	178.3°	179.7°
C17	C18	C19	C21	179.4°	180.0°
C17	C18	C19	H23	0.7°	0.0°
C17	C18	C20	C22	179.4°	180.0°
C17	C18	C20	H24	0.6°	0.0°
H21	C17	C18	C19	161.6°	30.0°
H21	C17	C18	C20	16.7°	149.8°
H22	C17	C18	C19	43.5°	150.0°
H22	C17	C18	C20	134.8°	29.7°
C18	C19	C21	H23	180.0°	180.0°
C19	C18	C20	C22	1.0°	0.3°
C19	C18	C20	H24	179.0°	179.7°
C18	C19	C21	C23	0.5°	0.0°
C18	C19	C21	H25	179.5°	179.9°
C20	C18	C19	C21	1.0°	0.3°
C20	C18	C19	H23	179.0°	179.8°
C18	C20	C22	H24	180.0°	180.0°
C18	C20	C22	C23	0.6°	0.0°
C18	C20	C22	H26	179.4°	180.0°
C19	C21	C23	H25	180.0°	179.9°
C19	C21	C23	C22	0.1°	0.3°
C19	C21	C23	H27	179.9°	180.0°
H23	C19	C21	C23	179.5°	180.0°
H23	C19	C21	H25	0.5°	0.0°
C20	C22	C23	C21	0.1°	0.3°
C20	C22	C23	H26	180.0°	180.0°
C20	C22	C23	H27	179.9°	180.0°
H24	C20	C22	C23	179.4°	180.0°
H24	C20	C22	H26	0.6°	0.0°
C21	C23	C22	H27	180.0°	179.7°
C21	C23	C22	H26	179.8°	179.7°
H25	C21	C23	C22	179.9°	179.8°
H25	C21	C23	H27	0.1°	0.1°
H26	C22	C23	H27	0.2°	0.0°
C24	C26	C27	N3	128.7°	120.0°
C24	C26	C27	H29	118.3°	119.9°
C24	C26	N3	H29	114.9°	120.0°
C24	C26	C27	N4	154.7°	175.0°
C26	C24	O6	H37	122.3°	119.9°
C26	C24	O6	H38	122.3°	120.0°
C24	C26	N3	H28	75.8°	95.0°
C24	C26	C27	H30	85.4°	55.0°
C24	C26	C27	H31	34.9°	65.0°
C26	C24	O6	H36	180.0°	180.0°
C26	C24	H37	H38	112.4°	120.0°
C24	C26	N3	C16	104.2°	85.0°
C27	C26	N3	H29	111.9°	120.0°
C26	C27	N4	H30	119.8°	120.0°
C26	C27	N4	H31	119.8°	120.0°
C26	C27	N4	C25	167.5°	180.0°
C27	C26	C24	O6	151.6°	55.0°
C27	C26	N3	H28	57.3°	25.0°
C26	C27	H30	H31	120.6°	120.0°
C26	C27	N4	H35	12.5°	0.0°
C27	C26	C24	H37	29.3°	175.0°
C27	C26	C24	H38	86.2°	65.0°
C27	C26	N3	C16	122.7°	155.1°
N3	C26	C27	N4	76.5°	55.0°
N3	C26	C24	O6	82.6°	65.0°
C26	N3	H28	C16	180.0°	179.9°
N3	C26	C27	H30	43.3°	65.0°
N3	C26	C27	H31	163.6°	175.0°
N3	C26	C24	H37	155.1°	55.0°
N3	C26	C24	H38	39.6°	175.0°
C27	N4	C25	O5	14.2°	0.0°
C27	N4	C25	H35	180.0°	180.0°
C27	N4	C25	C28	179.7°	180.0°
N4	C27	C26	H29	36.4°	65.1°
N4	C27	H30	H31	120.6°	120.0°
O5	C25	N4	C28	165.5°	179.9°
O5	C25	C28	H32	0.0°	90.0°
O5	C25	C28	H33	120.0°	150.0°
O5	C25	C28	H34	120.0°	30.1°
O5	C25	N4	H35	165.8°	179.9°
C25	N4	C27	H30	72.7°	60.0°
C25	N4	C27	H31	47.7°	60.0°
N4	C25	C28	H32	166.0°	90.0°
N4	C25	C28	H33	74.0°	30.0°
N4	C25	C28	H34	46.0°	150.0°
C25	C28	H32	H33	120.0°	120.0°
C25	C28	H32	H34	120.0°	120.0°
C25	C28	H33	H34	120.0°	120.0°
C28	C25	N4	H35	0.3°	0.0°
O6	C24	C26	H29	33.2°	175.0°
O6	C24	H37	H38	112.4°	120.1°
H28	N3	C26	H29	169.3°	145.1°
H29	C26	C27	H30	156.2°	175.0°
H29	C26	C27	H31	83.4°	54.9°
H29	C26	C24	H37	89.1°	65.0°
H29	C26	C24	H38	155.5°	55.0°
H29	C26	N3	C16	10.7°	35.0°
H30	C27	N4	H35	107.3°	120.0°
H31	C27	N4	H35	132.3°	119.9°
H32	C28	H33	H34	120.0°	120.0°
H36	O6	C24	H37	57.7°	60.1°
H36	O6	C24	H38	57.7°	60.0°

Release date:	2013-02-20
Last modified:	2013-06-03
Processing site:	RCSB