PRD_002526

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.47Å	1.47Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
C1	C2	sing	1.51Å	1.52Å
C1	C3	sing	1.53Å	1.50Å
C1	H3	sing	1.09Å	1.10Å
C2	O1	doub	1.21Å	1.23Å
C3	C4	sing	1.51Å	1.49Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	C5	doub	1.38Å	1.41Å	Aromatic
C4	C6	sing	1.38Å	1.40Å	Aromatic
C5	C7	sing	1.38Å	1.42Å	Aromatic
C5	H6	sing	1.08Å	1.08Å
C6	C8	doub	1.38Å	1.40Å	Aromatic
C6	H7	sing	1.08Å	1.08Å
C7	C9	doub	1.38Å	1.38Å	Aromatic
C7	H8	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.37Å	Aromatic
C8	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
N2	C10	sing	1.47Å	1.47Å
N2	H11	sing	0.97Å	1.00Å
C10	C11	sing	1.51Å	1.50Å
C10	C12	sing	1.53Å	1.54Å
C10	H12	sing	1.09Å	1.10Å
C11	O2	doub	1.21Å	1.23Å
C12	C13	sing	1.51Å	1.47Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	C15	sing	1.38Å	1.39Å	Aromatic
C14	C16	sing	1.38Å	1.39Å	Aromatic
C14	H15	sing	1.08Å	1.08Å
C15	C17	doub	1.38Å	1.41Å	Aromatic
C15	H16	sing	1.08Å	1.08Å
C16	C18	doub	1.38Å	1.39Å	Aromatic
C16	H17	sing	1.08Å	1.08Å
C17	C18	sing	1.38Å	1.38Å	Aromatic
C17	H18	sing	1.08Å	1.08Å
C18	H19	sing	1.08Å	1.08Å
N3	C19	sing	1.47Å	1.46Å
N3	H20	sing	0.97Å	1.00Å
C19	C20	sing	1.53Å	1.53Å
C19	C24	sing	1.51Å	1.50Å
C19	H21	sing	1.09Å	1.10Å
C20	C21	sing	1.53Å	1.54Å
C20	H22	sing	1.09Å	1.10Å
C20	H23	sing	1.09Å	1.10Å
C21	C22	sing	1.53Å	1.53Å
C21	H24	sing	1.09Å	1.10Å
C21	H25	sing	1.09Å	1.10Å
C22	N4	sing	1.46Å	1.47Å
C22	H26	sing	1.09Å	1.10Å
C22	H27	sing	1.09Å	1.10Å
N4	C23	sing	1.37Å	1.34Å
N4	H28	sing	0.97Å	1.00Å
C23	N5	doub	1.30Å	1.34Å
C23	N6	sing	1.37Å	1.30Å
N5	H29	sing	0.97Å	1.00Å
N6	H30	sing	0.97Å	1.00Å
N6	H31	sing	0.97Å	1.00Å
C24	O3	doub	1.21Å	1.24Å
C24	C25	sing	1.51Å	1.53Å
C25	H32	sing	1.09Å	1.10Å
C25	H33	sing	1.09Å	1.10Å
C25	H34	sing	1.09Å	1.10Å
C2	N2	sing	1.35Å	1.33Å
C11	N3	sing	1.35Å	1.31Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	H1	109.5°	111.0°
C1	N1	H2	109.5°	111.0°
N1	C1	C2	109.7°	109.5°
N1	C1	C3	110.4°	109.5°
N1	C1	H3	111.0°	109.5°
H1	N1	H2	109.5°	111.0°
C2	C1	C3	104.7°	109.5°
C2	C1	H3	110.4°	109.4°
C1	C2	O1	120.4°	120.0°
C1	C2	N2	116.5°	120.0°
C3	C1	H3	110.5°	109.5°
C1	C3	C4	114.3°	109.5°
C1	C3	H4	108.3°	109.5°
C1	C3	H5	108.2°	109.5°
O1	C2	N2	123.0°	120.0°
C4	C3	H4	108.2°	109.5°
C4	C3	H5	108.3°	109.5°
C3	C4	C5	120.8°	120.0°
C3	C4	C6	120.0°	120.0°
H4	C3	H5	109.5°	109.5°
C5	C4	C6	119.2°	120.0°
C4	C5	C7	120.4°	120.0°
C4	C5	H6	119.8°	120.0°
C4	C6	C8	119.7°	120.0°
C4	C6	H7	120.2°	120.0°
C7	C5	H6	119.8°	120.0°
C5	C7	C9	118.5°	120.0°
C5	C7	H8	120.8°	120.1°
C8	C6	H7	120.2°	120.0°
C6	C8	C9	120.7°	120.0°
C6	C8	H9	119.6°	119.9°
C9	C7	H8	120.8°	120.0°
C7	C9	C8	121.4°	120.0°
C7	C9	H10	119.3°	120.0°
C9	C8	H9	119.6°	120.0°
C8	C9	H10	119.3°	120.0°
C10	N2	H11	119.2°	120.0°
N2	C10	C11	112.4°	109.4°
N2	C10	C12	108.2°	109.5°
N2	C10	H12	107.4°	109.5°
C10	N2	C2	121.6°	120.0°
H11	N2	C2	119.2°	120.1°
C11	C10	C12	115.0°	109.4°
C11	C10	H12	106.9°	109.5°
C10	C11	O2	120.8°	120.0°
C10	C11	N3	115.6°	120.0°
C12	C10	H12	106.5°	109.5°
C10	C12	C13	110.6°	109.4°
C10	C12	H13	109.2°	109.5°
C10	C12	H14	109.2°	109.5°
O2	C11	N3	123.6°	120.0°
C13	C12	H13	109.2°	109.5°
C13	C12	H14	109.2°	109.5°
C12	C13	C14	120.3°	119.9°
C12	C13	C15	120.0°	120.0°
H13	C12	H14	109.5°	109.5°
C14	C13	C15	119.4°	120.0°
C13	C14	C16	120.1°	119.9°
C13	C14	H15	120.0°	120.0°
C13	C15	C17	120.3°	120.0°
C13	C15	H16	119.8°	120.0°
C16	C14	H15	119.9°	120.0°
C14	C16	C18	120.2°	120.1°
C14	C16	H17	119.9°	120.0°
C17	C15	H16	119.8°	120.0°
C15	C17	C18	119.5°	120.0°
C15	C17	H18	120.2°	120.0°
C18	C16	H17	119.9°	120.0°
C16	C18	C17	120.4°	119.9°
C16	C18	H19	119.8°	120.1°
C18	C17	H18	120.2°	120.0°
C17	C18	H19	119.8°	120.0°
C19	N3	H20	119.1°	120.0°
N3	C19	C20	104.1°	109.4°
N3	C19	C24	118.7°	109.5°
N3	C19	H21	108.3°	109.4°
C19	N3	C11	121.7°	120.0°
H20	N3	C11	119.1°	120.0°
C20	C19	C24	110.0°	109.5°
C20	C19	H21	107.4°	109.6°
C19	C20	C21	110.2°	109.4°
C19	C20	H22	109.3°	109.5°
C19	C20	H23	109.3°	109.4°
C24	C19	H21	107.8°	109.5°
C19	C24	O3	120.2°	120.0°
C19	C24	C25	115.1°	120.0°
C21	C20	H22	109.3°	109.5°
C21	C20	H23	109.3°	109.5°
C20	C21	C22	109.5°	109.5°
C20	C21	H24	109.5°	109.5°
C20	C21	H25	109.5°	109.5°
H22	C20	H23	109.5°	109.5°
C22	C21	H24	109.5°	109.4°
C22	C21	H25	109.5°	109.5°
C21	C22	N4	109.1°	109.5°
C21	C22	H26	109.5°	109.4°
C21	C22	H27	109.6°	109.5°
H24	C21	H25	109.5°	109.4°
N4	C22	H26	109.6°	109.5°
N4	C22	H27	109.6°	109.4°
C22	N4	C23	123.6°	120.0°
C22	N4	H28	118.2°	120.0°
H26	C22	H27	109.5°	109.5°
C23	N4	H28	118.2°	120.0°
N4	C23	N5	116.1°	119.9°
N4	C23	N6	123.0°	120.0°
N5	C23	N6	120.9°	120.0°
C23	N5	H29	112.0°	119.9°
C23	N6	H30	120.0°	120.0°
C23	N6	H31	120.0°	120.0°
H30	N6	H31	120.0°	120.0°
O3	C24	C25	105.0°	120.0°
C24	C25	H32	109.5°	109.4°
C24	C25	H33	109.4°	109.5°
C24	C25	H34	109.4°	109.5°
H32	C25	H33	109.5°	109.4°
H32	C25	H34	109.5°	109.5°
H33	C25	H34	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	H1	H2	120.0°	124.0°
N1	C1	C2	C3	118.5°	120.0°
N1	C1	C2	H3	122.6°	120.0°
N1	C1	C3	H3	123.2°	120.1°
N1	C1	C2	O1	30.9°	20.1°
N1	C1	C3	C4	60.5°	65.0°
N1	C1	C3	H4	178.8°	175.0°
N1	C1	C3	H5	60.2°	55.0°
N1	C1	C2	N2	152.6°	160.0°
H1	N1	C1	C2	180.0°	60.0°
H1	N1	C1	C3	65.1°	60.0°
H1	N1	C1	H3	57.8°	180.0°
H2	N1	C1	C2	60.0°	64.0°
H2	N1	C1	C3	54.9°	176.0°
H2	N1	C1	H3	177.8°	56.0°
C2	C1	C3	H3	118.8°	119.9°
C1	C2	O1	N2	176.3°	179.9°
C2	C1	C3	C4	178.5°	175.0°
C2	C1	C3	H4	60.8°	55.0°
C2	C1	C3	H5	57.8°	65.0°
C1	C2	N2	C10	178.9°	180.0°
C1	C2	N2	H11	1.1°	0.1°
C3	C1	C2	O1	87.6°	100.0°
C1	C3	C4	H4	120.7°	120.0°
C1	C3	C4	H5	120.7°	120.0°
C1	C3	H4	H5	117.8°	120.0°
C1	C3	C4	C5	100.7°	90.0°
C1	C3	C4	C6	77.6°	90.3°
C3	C1	C2	N2	88.9°	80.0°
H3	C1	C2	O1	153.4°	140.1°
H3	C1	C3	C4	62.7°	55.1°
H3	C1	C3	H4	58.0°	65.0°
H3	C1	C3	H5	176.6°	175.0°
H3	C1	C2	N2	30.0°	40.0°
O1	C2	N2	C10	2.5°	0.1°
O1	C2	N2	H11	177.5°	180.0°
C4	C3	H4	H5	117.8°	120.0°
C3	C4	C5	C6	178.3°	179.7°
C3	C4	C5	C7	178.6°	180.0°
C3	C4	C5	H6	1.4°	0.1°
C3	C4	C6	C8	179.6°	180.0°
C3	C4	C6	H7	0.4°	0.0°
H4	C3	C4	C5	138.6°	30.0°
H4	C3	C4	C6	43.1°	149.7°
H5	C3	C4	C5	20.0°	150.0°
H5	C3	C4	C6	161.7°	29.7°
C4	C5	C7	H6	180.0°	179.9°
C5	C4	C6	C8	1.3°	0.3°
C5	C4	C6	H7	178.7°	179.7°
C4	C5	C7	C9	3.0°	0.1°
C4	C5	C7	H8	177.0°	179.9°
C6	C4	C5	C7	3.1°	0.3°
C6	C4	C5	H6	176.9°	179.8°
C4	C6	C8	H7	180.0°	179.9°
C4	C6	C8	C9	0.5°	0.0°
C4	C6	C8	H9	179.5°	180.0°
C5	C7	C9	H8	180.0°	180.0°
C5	C7	C9	C8	1.2°	0.2°
C5	C7	C9	H10	178.8°	180.0°
H6	C5	C7	C9	176.9°	180.0°
H6	C5	C7	H8	3.0°	0.0°
C6	C8	C9	C7	0.6°	0.2°
C6	C8	C9	H9	180.0°	180.0°
C6	C8	C9	H10	179.4°	179.9°
H7	C6	C8	C9	179.5°	179.9°
H7	C6	C8	H9	0.5°	0.0°
C7	C9	C8	H10	180.0°	179.9°
C7	C9	C8	H9	179.4°	179.8°
H8	C7	C9	C8	178.8°	179.8°
H8	C7	C9	H10	1.1°	0.1°
H9	C8	C9	H10	0.6°	0.1°
C10	N2	H11	C2	180.0°	179.9°
N2	C10	C11	C12	124.4°	119.9°
N2	C10	C11	H12	117.6°	120.1°
N2	C10	C12	H12	115.1°	120.1°
N2	C10	C11	O2	54.6°	0.1°
N2	C10	C12	C13	66.8°	65.1°
N2	C10	C12	H13	53.4°	54.9°
N2	C10	C12	H14	173.1°	175.0°
N2	C10	C11	N3	125.5°	180.0°
H11	N2	C10	C11	106.1°	24.9°
H11	N2	C10	C12	22.0°	95.0°
H11	N2	C10	H12	136.5°	145.0°
C11	C10	C12	H12	118.2°	120.0°
C10	C11	O2	N3	180.0°	180.0°
C11	C10	C12	C13	166.6°	175.0°
C11	C10	C12	H13	73.2°	65.0°
C11	C10	C12	H14	46.4°	55.0°
C10	C11	N3	C19	170.1°	180.0°
C10	C11	N3	H20	9.9°	0.1°
C11	C10	N2	C2	73.9°	155.0°
C12	C10	C11	O2	69.9°	120.0°
C10	C12	C13	H13	120.2°	120.0°
C10	C12	C13	H14	120.2°	120.0°
C10	C12	H13	H14	119.5°	120.0°
C10	C12	C13	C14	84.6°	90.1°
C10	C12	C13	C15	88.8°	90.3°
C12	C10	N2	C2	158.0°	85.1°
C12	C10	C11	N3	110.1°	60.1°
H12	C10	C11	O2	172.1°	120.0°
H12	C10	C12	C13	48.4°	55.0°
H12	C10	C12	H13	168.5°	175.0°
H12	C10	C12	H14	71.8°	65.0°
H12	C10	N2	C2	43.5°	34.9°
H12	C10	C11	N3	7.9°	60.0°
O2	C11	N3	C19	9.9°	0.0°
O2	C11	N3	H20	170.1°	179.9°
C13	C12	H13	H14	119.5°	120.0°
C12	C13	C14	C15	173.4°	179.7°
C12	C13	C14	C16	175.7°	180.0°
C12	C13	C14	H15	4.3°	0.1°
C12	C13	C15	C17	175.7°	179.9°
C12	C13	C15	H16	4.3°	0.0°
H13	C12	C13	C14	155.3°	30.0°
H13	C12	C13	C15	31.3°	149.7°
H14	C12	C13	C14	35.6°	150.0°
H14	C12	C13	C15	151.0°	29.7°
C13	C14	C16	H15	180.0°	180.0°
C14	C13	C15	C17	2.3°	0.3°
C14	C13	C15	H16	177.7°	179.7°
C13	C14	C16	C18	2.8°	0.0°
C13	C14	C16	H17	177.1°	179.9°
C15	C13	C14	C16	2.3°	0.3°
C15	C13	C14	H15	177.7°	179.8°
C13	C15	C17	H16	180.0°	179.9°
C13	C15	C17	C18	2.8°	0.0°
C13	C15	C17	H18	177.3°	180.0°
C14	C16	C18	H17	180.0°	179.9°
C14	C16	C18	C17	3.3°	0.3°
C14	C16	C18	H19	176.7°	180.0°
H15	C14	C16	C18	177.2°	180.0°
H15	C14	C16	H17	2.9°	0.1°
C15	C17	C18	C16	3.3°	0.3°
C15	C17	C18	H18	180.0°	180.0°
C15	C17	C18	H19	176.7°	180.0°
H16	C15	C17	C18	177.2°	180.0°
H16	C15	C17	H18	2.7°	0.1°
C16	C18	C17	H19	180.0°	179.7°
C16	C18	C17	H18	176.8°	179.7°
H17	C16	C18	C17	176.6°	179.8°
H17	C16	C18	H19	3.4°	0.1°
H18	C17	C18	H19	3.2°	0.0°
C19	N3	H20	C11	180.0°	179.9°
N3	C19	C20	C24	128.3°	120.0°
N3	C19	C20	H21	114.7°	120.0°
N3	C19	C24	H21	123.5°	119.9°
N3	C19	C20	C21	74.2°	65.0°
N3	C19	C20	H22	45.9°	55.0°
N3	C19	C20	H23	165.7°	175.0°
N3	C19	C24	O3	170.2°	15.0°
N3	C19	C24	C25	43.2°	165.0°
H20	N3	C19	C20	37.9°	25.0°
H20	N3	C19	C24	84.8°	94.9°
H20	N3	C19	H21	152.0°	145.1°
C20	C19	C24	H21	116.8°	120.1°
C19	C20	C21	H22	120.1°	120.0°
C19	C20	C21	H23	120.1°	119.9°
C19	C20	H22	H23	119.7°	120.0°
C19	C20	C21	C22	170.4°	179.9°
C19	C20	C21	H24	69.6°	60.0°
C19	C20	C21	H25	50.4°	60.0°
C20	C19	C24	O3	70.1°	105.0°
C20	C19	C24	C25	162.9°	75.1°
C20	C19	N3	C11	142.1°	155.0°
C24	C19	C20	C21	157.5°	175.0°
C24	C19	C20	H22	82.4°	65.0°
C24	C19	C20	H23	37.4°	55.0°
C19	C24	O3	C25	131.5°	180.0°
C19	C24	C25	H32	134.4°	0.0°
C19	C24	C25	H33	105.6°	119.9°
C19	C24	C25	H34	14.4°	120.0°
C24	C19	N3	C11	95.2°	85.0°
H21	C19	C20	C21	40.5°	55.0°
H21	C19	C20	H22	160.6°	175.0°
H21	C19	C20	H23	79.6°	65.0°
H21	C19	C24	O3	46.7°	134.9°
H21	C19	C24	C25	80.3°	45.0°
H21	C19	N3	C11	28.0°	35.0°
C21	C20	H22	H23	119.6°	120.0°
C20	C21	C22	H24	120.0°	120.0°
C20	C21	C22	H25	120.0°	120.1°
C20	C21	H24	H25	120.0°	120.0°
C20	C21	C22	N4	179.8°	180.0°
C20	C21	C22	H26	59.9°	60.1°
C20	C21	C22	H27	60.2°	60.0°
H22	C20	C21	C22	50.3°	60.0°
H22	C20	C21	H24	170.3°	180.0°
H22	C20	C21	H25	69.7°	60.0°
H23	C20	C21	C22	69.5°	60.0°
H23	C20	C21	H24	50.5°	60.0°
H23	C20	C21	H25	170.5°	179.9°
C22	C21	H24	H25	120.0°	120.0°
C21	C22	N4	H26	119.9°	119.9°
C21	C22	N4	H27	119.9°	120.0°
C21	C22	H26	H27	120.1°	120.0°
C21	C22	N4	C23	173.0°	180.0°
C21	C22	N4	H28	7.0°	0.0°
H24	C21	C22	N4	60.2°	60.0°
H24	C21	C22	H26	179.8°	180.0°
H24	C21	C22	H27	59.7°	60.0°
H25	C21	C22	N4	59.8°	60.0°
H25	C21	C22	H26	60.1°	60.0°
H25	C21	C22	H27	179.8°	179.9°
N4	C22	H26	H27	120.2°	120.0°
C22	N4	C23	H28	180.0°	179.9°
C22	N4	C23	N5	169.7°	0.0°
C22	N4	C23	N6	11.6°	180.0°
H26	C22	N4	C23	53.1°	60.0°
H26	C22	N4	H28	126.9°	119.9°
H27	C22	N4	C23	67.0°	60.0°
H27	C22	N4	H28	113.0°	120.0°
N4	C23	N5	N6	178.7°	180.0°
N4	C23	N5	H29	178.7°	180.0°
N4	C23	N6	H30	178.6°	0.0°
N4	C23	N6	H31	1.5°	180.0°
H28	N4	C23	N5	10.3°	180.0°
H28	N4	C23	N6	168.4°	0.0°
N5	C23	N6	H30	0.0°	180.0°
N5	C23	N6	H31	180.0°	0.0°
N6	C23	N5	H29	0.0°	0.0°
C23	N6	H30	H31	179.9°	180.0°
O3	C24	C25	H32	0.0°	180.0°
O3	C24	C25	H33	120.0°	60.1°
O3	C24	C25	H34	120.0°	60.0°
C24	C25	H32	H33	120.0°	120.0°
C24	C25	H32	H34	120.0°	120.0°
C24	C25	H33	H34	120.0°	120.1°
H32	C25	H33	H34	120.0°	120.0°

Release date:	2023-02-22
Last modified:	2023-02-22
Processing site:	RCSB