PRD_001054

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	1.36Å
O2	C2	sing	1.45Å	1.44Å
C2	C3	sing	1.51Å	1.41Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C8	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	H3	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.40Å	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	1.47Å	1.46Å
N1	H8	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.55Å
C9	C11	sing	1.53Å	1.53Å
C9	H9	sing	1.09Å	1.10Å
C10	O3	doub	1.21Å	1.23Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
N2	C12	sing	1.46Å	1.48Å
N2	H13	sing	0.97Å	1.00Å
C12	C13	sing	1.51Å	1.55Å
C12	C14	sing	1.53Å	1.56Å
C12	H14	sing	1.09Å	1.10Å
C13	O4	doub	1.21Å	1.23Å
C14	C15	sing	1.53Å	1.57Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C15	C16	sing	1.53Å	1.56Å
C15	C17	sing	1.53Å	1.56Å
C15	H17	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C16	H20	sing	1.09Å	1.10Å
C17	H21	sing	1.09Å	1.10Å
C17	H22	sing	1.09Å	1.10Å
C17	H23	sing	1.09Å	1.10Å
O5	C19	doub	1.21Å	1.23Å
C22	N4	sing	1.47Å	1.48Å
C19	N4	sing	1.35Å	1.34Å
C19	C20	sing	1.51Å	1.52Å
N4	C21	sing	1.47Å	1.48Å
C24	C20	sing	1.53Å	1.55Å
C24	C23	sing	1.53Å	1.55Å
C18	C23	sing	1.53Å	1.55Å
C18	O6	sing	1.43Å	1.25Å
C23	N3	sing	1.46Å	1.49Å
C20	H24	sing	1.09Å	1.10Å
C20	H25	sing	1.09Å	1.10Å
N3	H26	sing	0.97Å	1.00Å
C21	H27	sing	1.09Å	1.10Å
C21	H28	sing	1.09Å	1.10Å
C21	H29	sing	1.09Å	1.10Å
C22	H30	sing	1.09Å	1.10Å
C22	H31	sing	1.09Å	1.10Å
C22	H32	sing	1.09Å	1.10Å
C23	H33	sing	1.09Å	1.10Å
C24	H34	sing	1.09Å	1.10Å
C24	H35	sing	1.09Å	1.10Å
O6	H36	sing	0.97Å	0.95Å
C18	H37	sing	1.09Å	1.10Å
C18	H38	sing	1.09Å	1.10Å
C1	N1	sing	1.35Å	1.33Å
C10	N2	sing	1.35Å	1.34Å
C13	N3	sing	1.35Å	1.35Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	119.4°	120.0°
O1	C1	N1	123.2°	120.1°
C1	O2	C2	116.7°	117.0°
O2	C1	N1	115.8°	119.9°
O2	C2	C3	108.9°	109.5°
O2	C2	H1	109.6°	109.5°
O2	C2	H2	109.6°	109.5°
C3	C2	H1	109.6°	109.5°
C3	C2	H2	109.6°	109.4°
C2	C3	C4	124.7°	120.0°
C2	C3	C8	116.0°	120.0°
H1	C2	H2	109.5°	109.4°
C4	C3	C8	119.2°	120.0°
C3	C4	C5	119.4°	120.0°
C3	C4	H3	120.3°	120.0°
C3	C8	C7	121.5°	120.0°
C3	C8	H7	119.3°	120.0°
C5	C4	H3	120.3°	120.0°
C4	C5	C6	120.9°	120.0°
C4	C5	H4	119.6°	120.0°
C6	C5	H4	119.6°	120.0°
C5	C6	C7	119.4°	120.1°
C5	C6	H5	120.3°	120.0°
C7	C6	H5	120.3°	120.0°
C6	C7	C8	119.6°	120.0°
C6	C7	H6	120.2°	120.1°
C8	C7	H6	120.2°	120.0°
C7	C8	H7	119.3°	120.0°
C9	N1	H8	118.4°	120.0°
N1	C9	C10	108.7°	109.5°
N1	C9	C11	106.8°	109.5°
N1	C9	H9	111.2°	109.5°
C9	N1	C1	123.2°	120.0°
H8	N1	C1	118.4°	120.0°
C10	C9	C11	109.9°	109.5°
C10	C9	H9	110.0°	109.4°
C9	C10	O3	119.8°	120.0°
C9	C10	N2	117.2°	120.0°
C11	C9	H9	110.2°	109.5°
C9	C11	H10	109.5°	109.5°
C9	C11	H11	109.5°	109.5°
C9	C11	H12	109.4°	109.5°
O3	C10	N2	122.9°	120.0°
H10	C11	H11	109.5°	109.4°
H10	C11	H12	109.5°	109.5°
H11	C11	H12	109.5°	109.4°
C12	N2	H13	120.7°	120.0°
N2	C12	C13	106.5°	109.4°
N2	C12	C14	121.1°	109.5°
N2	C12	H14	108.6°	109.5°
C12	N2	C10	118.6°	120.0°
H13	N2	C10	120.7°	120.0°
C13	C12	C14	104.8°	109.5°
C13	C12	H14	107.6°	109.5°
C12	C13	O4	121.3°	120.1°
C12	C13	N3	116.1°	120.0°
C14	C12	H14	107.5°	109.5°
C12	C14	C15	119.6°	109.5°
C12	C14	H15	106.9°	109.5°
C12	C14	H16	106.9°	109.5°
O4	C13	N3	122.5°	120.0°
C15	C14	H15	106.9°	109.5°
C15	C14	H16	106.9°	109.4°
C14	C15	C16	113.8°	109.5°
C14	C15	C17	123.0°	109.5°
C14	C15	H17	97.2°	109.5°
H15	C14	H16	109.5°	109.4°
C16	C15	C17	118.6°	109.4°
C16	C15	H17	97.2°	109.4°
C15	C16	H18	109.5°	109.5°
C15	C16	H19	109.5°	109.5°
C15	C16	H20	109.4°	109.5°
C17	C15	H17	97.2°	109.5°
C15	C17	H21	109.5°	109.5°
C15	C17	H22	109.5°	109.4°
C15	C17	H23	109.4°	109.5°
H18	C16	H19	109.5°	109.5°
H18	C16	H20	109.5°	109.4°
H19	C16	H20	109.5°	109.4°
H21	C17	H22	109.5°	109.5°
H21	C17	H23	109.5°	109.5°
H22	C17	H23	109.5°	109.4°
O5	C19	N4	124.0°	120.0°
O5	C19	C20	121.2°	120.0°
C22	N4	C19	119.7°	120.0°
C22	N4	C21	121.2°	120.0°
N4	C22	H30	109.5°	109.5°
N4	C22	H31	109.5°	109.4°
N4	C22	H32	109.4°	109.5°
N4	C19	C20	114.6°	120.0°
C19	N4	C21	118.9°	120.0°
C19	C20	C24	110.7°	109.5°
C19	C20	H24	109.1°	109.5°
C19	C20	H25	109.2°	109.5°
N4	C21	H27	109.5°	109.5°
N4	C21	H28	109.5°	109.5°
N4	C21	H29	109.5°	109.4°
C20	C24	C23	107.8°	109.5°
C24	C20	H24	109.2°	109.5°
C24	C20	H25	109.1°	109.5°
C20	C24	H34	109.9°	109.5°
C20	C24	H35	109.9°	109.4°
C24	C23	C18	112.7°	109.5°
C24	C23	N3	115.4°	109.5°
C24	C23	H33	103.2°	109.4°
C23	C24	H34	109.9°	109.5°
C23	C24	H35	109.9°	109.5°
C23	C18	O6	121.6°	109.5°
C18	C23	N3	116.4°	109.5°
C18	C23	H33	103.1°	109.5°
C23	C18	H37	106.3°	109.5°
C23	C18	H38	106.3°	109.5°
C18	O6	H36	109.5°	114.1°
O6	C18	H37	106.3°	109.5°
O6	C18	H38	106.4°	109.4°
C23	N3	H26	121.3°	120.0°
N3	C23	H33	103.6°	109.5°
C23	N3	C13	117.5°	120.0°
H24	C20	H25	109.5°	109.5°
H26	N3	C13	121.2°	120.0°
H27	C21	H28	109.5°	109.5°
H27	C21	H29	109.5°	109.5°
H28	C21	H29	109.4°	109.5°
H30	C22	H31	109.5°	109.5°
H30	C22	H32	109.5°	109.4°
H31	C22	H32	109.5°	109.5°
H34	C24	H35	109.4°	109.4°
H37	C18	H38	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	N1	166.3°	179.7°
O1	C1	O2	C2	14.8°	0.0°
O1	C1	N1	C9	14.3°	0.0°
O1	C1	N1	H8	165.7°	180.0°
C1	O2	C2	C3	117.1°	180.0°
C1	O2	C2	H1	123.0°	60.0°
C1	O2	C2	H2	2.7°	60.0°
O2	C1	N1	C9	180.0°	179.7°
O2	C1	N1	H8	0.0°	0.3°
O2	C2	C3	H1	119.9°	120.1°
O2	C2	C3	H2	119.9°	120.0°
O2	C2	H1	H2	120.3°	120.0°
O2	C2	C3	C4	133.7°	90.0°
O2	C2	C3	C8	44.6°	90.2°
C2	O2	C1	N1	178.9°	179.8°
C3	C2	H1	H2	120.3°	119.9°
C2	C3	C4	C8	178.2°	179.8°
C2	C3	C4	C5	179.1°	179.9°
C2	C3	C4	H3	0.9°	0.1°
C2	C3	C8	C7	179.3°	179.7°
C2	C3	C8	H7	0.6°	0.0°
H1	C2	C3	C4	106.4°	30.1°
H1	C2	C3	C8	75.3°	149.7°
H2	C2	C3	C4	13.8°	150.0°
H2	C2	C3	C8	164.5°	29.8°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C5	H4	179.6°	180.0°
C4	C3	C8	C7	1.0°	0.5°
C4	C3	C8	H7	179.0°	179.8°
C8	C3	C4	C5	1.0°	0.3°
C8	C3	C4	H3	179.1°	179.7°
C3	C8	C7	C6	0.5°	0.4°
C3	C8	C7	H7	180.0°	179.7°
C3	C8	C7	H6	179.6°	179.7°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	0.2°	0.0°
C4	C5	C6	H5	179.8°	180.0°
H3	C4	C5	C6	179.6°	180.0°
H3	C4	C5	H4	0.4°	0.0°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C8	0.1°	0.2°
C5	C6	C7	H6	179.8°	180.0°
H4	C5	C6	C7	179.8°	180.0°
H4	C5	C6	H5	0.2°	0.1°
C6	C7	C8	H6	180.0°	179.8°
C6	C7	C8	H7	179.5°	179.8°
H5	C6	C7	C8	179.8°	179.8°
H5	C6	C7	H6	0.2°	0.0°
H6	C7	C8	H7	0.5°	0.0°
C9	N1	H8	C1	180.0°	180.0°
N1	C9	C10	C11	116.6°	120.0°
N1	C9	C10	H9	121.9°	119.9°
N1	C9	C11	H9	120.9°	120.0°
N1	C9	C10	O3	34.8°	0.1°
N1	C9	C11	H10	180.0°	60.0°
N1	C9	C11	H11	60.0°	60.0°
N1	C9	C11	H12	60.0°	180.0°
N1	C9	C10	N2	142.9°	180.0°
H8	N1	C9	C10	66.7°	25.0°
H8	N1	C9	C11	51.9°	95.0°
H8	N1	C9	H9	172.1°	145.0°
C10	C9	C11	H9	121.3°	120.0°
C9	C10	O3	N2	177.5°	179.9°
C10	C9	C11	H10	62.2°	180.0°
C10	C9	C11	H11	177.8°	60.0°
C10	C9	C11	H12	57.7°	59.9°
C9	C10	N2	C12	179.9°	180.0°
C9	C10	N2	H13	0.0°	0.0°
C10	C9	N1	C1	113.3°	154.9°
C11	C9	C10	O3	81.8°	120.0°
C9	C11	H10	H11	120.0°	120.0°
C9	C11	H10	H12	120.0°	120.1°
C9	C11	H11	H12	120.0°	120.0°
C11	C9	N1	C1	128.1°	85.0°
C11	C9	C10	N2	100.5°	59.9°
H9	C9	C10	O3	156.7°	120.0°
H9	C9	C11	H10	59.1°	60.0°
H9	C9	C11	H11	60.9°	180.0°
H9	C9	C11	H12	179.1°	60.0°
H9	C9	N1	C1	7.9°	35.0°
H9	C9	C10	N2	21.0°	60.1°
O3	C10	N2	C12	2.5°	0.0°
O3	C10	N2	H13	177.6°	180.0°
H10	C11	H11	H12	120.0°	120.0°
C12	N2	H13	C10	180.0°	180.0°
N2	C12	C13	C14	129.5°	120.0°
N2	C12	C13	H14	116.3°	119.9°
N2	C12	C14	H14	125.4°	120.0°
N2	C12	C13	O4	35.5°	0.0°
N2	C12	C14	C15	65.0°	65.1°
N2	C12	C14	H15	56.4°	55.0°
N2	C12	C14	H16	173.6°	175.0°
N2	C12	C13	N3	143.9°	180.0°
H13	N2	C12	C13	116.3°	25.0°
H13	N2	C12	C14	3.1°	95.0°
H13	N2	C12	H14	128.1°	144.9°
C13	C12	C14	H14	114.3°	120.0°
C12	C13	O4	N3	179.3°	179.9°
C13	C12	C14	C15	174.7°	175.0°
C13	C12	C14	H15	63.8°	64.9°
C13	C12	C14	H16	53.3°	55.1°
C12	C13	N3	C23	179.9°	180.0°
C12	C13	N3	H26	0.1°	0.0°
C13	C12	N2	C10	63.7°	155.0°
C14	C12	C13	O4	94.0°	120.0°
C12	C14	C15	H15	121.5°	120.1°
C12	C14	C15	H16	121.4°	120.0°
C12	C14	H15	H16	115.4°	120.1°
C12	C14	C15	C16	46.8°	175.0°
C12	C14	C15	C17	108.5°	65.0°
C12	C14	C15	H17	148.0°	55.0°
C14	C12	N2	C10	176.9°	85.0°
C14	C12	C13	N3	86.6°	60.0°
H14	C12	C13	O4	151.8°	119.9°
H14	C12	C14	C15	60.4°	55.0°
H14	C12	C14	H15	178.1°	175.0°
H14	C12	C14	H16	61.0°	65.0°
H14	C12	N2	C10	52.0°	35.1°
H14	C12	C13	N3	27.6°	60.0°
O4	C13	N3	C23	0.7°	0.1°
O4	C13	N3	H26	179.3°	180.0°
C15	C14	H15	H16	115.4°	119.9°
C14	C15	C16	C17	156.5°	120.0°
C14	C15	C16	H17	101.2°	120.0°
C14	C15	C17	H17	103.4°	120.0°
C14	C15	C16	H18	180.0°	60.0°
C14	C15	C16	H19	60.0°	180.0°
C14	C15	C16	H20	60.0°	60.0°
C14	C15	C17	H21	180.0°	60.0°
C14	C15	C17	H22	60.0°	60.0°
C14	C15	C17	H23	60.0°	179.9°
H15	C14	C15	C16	168.2°	54.9°
H15	C14	C15	C17	12.9°	174.9°
H15	C14	C15	H17	90.6°	65.0°
H16	C14	C15	C16	74.6°	65.0°
H16	C14	C15	C17	130.0°	55.0°
H16	C14	C15	H17	26.6°	175.0°
C16	C15	C17	H17	102.3°	119.9°
C15	C16	H18	H19	120.0°	120.1°
C15	C16	H18	H20	120.0°	120.0°
C15	C16	H19	H20	120.0°	120.0°
C16	C15	C17	H21	25.8°	60.0°
C16	C15	C17	H22	94.2°	180.0°
C16	C15	C17	H23	145.8°	60.1°
C17	C15	C16	H18	23.5°	60.0°
C17	C15	C16	H19	143.5°	60.0°
C17	C15	C16	H20	96.5°	180.0°
C15	C17	H21	H22	120.0°	120.0°
C15	C17	H21	H23	120.0°	120.1°
C15	C17	H22	H23	120.0°	120.0°
H17	C15	C16	H18	78.9°	180.0°
H17	C15	C16	H19	41.2°	60.0°
H17	C15	C16	H20	161.2°	60.0°
H17	C15	C17	H21	76.5°	180.0°
H17	C15	C17	H22	163.4°	60.0°
H17	C15	C17	H23	43.4°	59.9°
H18	C16	H19	H20	120.0°	119.9°
H21	C17	H22	H23	120.0°	120.0°
O5	C19	N4	C22	4.7°	180.0°
O5	C19	N4	C20	175.3°	180.0°
O5	C19	N4	C21	179.6°	0.0°
O5	C19	C20	C24	20.2°	0.0°
O5	C19	C20	H24	100.0°	120.0°
O5	C19	C20	H25	140.4°	120.0°
C22	N4	C19	C21	174.9°	180.0°
C22	N4	C19	C20	180.0°	0.0°
C22	N4	C21	H27	180.0°	89.9°
C22	N4	C21	H28	60.0°	30.1°
C22	N4	C21	H29	60.0°	150.0°
N4	C22	H30	H31	120.0°	120.0°
N4	C22	H30	H32	120.0°	120.0°
N4	C22	H31	H32	120.0°	120.0°
N4	C19	C20	C24	155.2°	180.0°
N4	C19	C20	H24	84.6°	60.0°
N4	C19	C20	H25	35.1°	60.0°
C19	N4	C21	H27	5.1°	90.0°
C19	N4	C21	H28	114.9°	150.0°
C19	N4	C21	H29	125.2°	30.0°
C19	N4	C22	H30	180.0°	0.0°
C19	N4	C22	H31	60.0°	120.0°
C19	N4	C22	H32	60.0°	120.0°
C20	C19	N4	C21	5.1°	180.0°
C19	C20	C24	H24	120.2°	120.0°
C19	C20	C24	H25	120.2°	120.0°
C19	C20	C24	C23	173.4°	180.0°
C19	C20	H24	H25	119.4°	120.0°
C19	C20	C24	H34	53.6°	60.0°
C19	C20	C24	H35	66.8°	60.0°
N4	C21	H27	H28	120.0°	120.0°
N4	C21	H27	H29	120.0°	120.0°
N4	C21	H28	H29	120.0°	120.0°
C21	N4	C22	H30	5.2°	180.0°
C21	N4	C22	H31	114.8°	60.0°
C21	N4	C22	H32	125.2°	60.0°
C20	C24	C23	H34	119.7°	120.1°
C20	C24	C23	H35	119.8°	120.0°
C20	C24	C23	C18	158.1°	175.0°
C20	C24	C23	N3	64.8°	65.0°
C24	C20	H24	H25	119.4°	120.0°
C20	C24	C23	H33	47.5°	55.0°
C20	C24	H34	H35	120.8°	120.0°
C24	C23	C18	N3	136.7°	120.0°
C24	C23	C18	H33	110.6°	120.0°
C24	C23	C18	O6	175.4°	55.0°
C24	C23	N3	H33	112.1°	120.0°
C23	C24	C20	H24	66.4°	60.0°
C23	C24	C20	H25	53.2°	60.0°
C24	C23	N3	H26	69.1°	25.0°
C23	C24	H34	H35	120.8°	120.0°
C24	C23	C18	H37	62.9°	175.0°
C24	C23	C18	H38	53.7°	65.0°
C24	C23	N3	C13	110.9°	155.0°
C23	C18	O6	H37	121.7°	120.1°
C23	C18	O6	H38	121.7°	120.0°
C18	C23	N3	H33	112.5°	120.0°
C18	C23	N3	H26	66.4°	95.0°
C18	C23	C24	H34	38.3°	55.0°
C18	C23	C24	H35	82.2°	65.0°
C23	C18	O6	H36	180.0°	180.0°
C23	C18	H37	H38	114.5°	120.0°
C18	C23	N3	C13	113.7°	85.0°
O6	C18	C23	N3	38.7°	65.0°
O6	C18	C23	H33	74.0°	175.0°
O6	C18	H37	H38	114.6°	119.9°
C23	N3	H26	C13	180.0°	180.0°
N3	C23	C24	H34	175.5°	175.0°
N3	C23	C24	H35	55.0°	55.0°
N3	C23	C18	H37	160.4°	55.0°
N3	C23	C18	H38	82.9°	175.0°
H24	C20	C24	H34	173.8°	180.0°
H24	C20	C24	H35	53.4°	60.0°
H25	C20	C24	H34	66.6°	60.0°
H25	C20	C24	H35	173.0°	180.0°
H26	N3	C23	H33	178.8°	145.0°
H27	C21	H28	H29	120.0°	120.0°
H30	C22	H31	H32	120.0°	120.0°
H33	C23	C24	H34	72.2°	65.0°
H33	C23	C24	H35	167.3°	175.0°
H33	C23	C18	H37	47.7°	65.0°
H33	C23	C18	H38	164.3°	55.0°
H33	C23	N3	C13	1.2°	35.0°
H36	O6	C18	H37	58.3°	59.9°
H36	O6	C18	H38	58.3°	60.0°

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