PRD_000559

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.39Å	1.40Å
N1	C2	sing	1.47Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
C1	N2	doub	1.30Å	1.36Å
C1	N3	sing	1.39Å	1.36Å
C2	C4	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
N2	H4	sing	0.97Å	1.00Å
C3	C4	sing	1.53Å	1.55Å
C3	N3	sing	1.47Å	1.37Å
C3	C5	sing	1.53Å	1.56Å
C3	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
N3	H8	sing	0.97Å	1.00Å
N4	C5	sing	1.47Å	1.47Å
N4	H9	sing	0.97Å	1.00Å
C5	C6	sing	1.51Å	1.52Å
C5	H10	sing	1.09Å	1.10Å
C6	O1	doub	1.21Å	1.23Å
C7	O2	doub	1.22Å	0.00Å
C7	O3	sing	1.35Å	0.00Å
O3	H11	sing	0.97Å	0.00Å
N4	C7	sing	1.35Å	26.00Å
N5	C8	sing	1.46Å	1.46Å
N5	H12	sing	0.97Å	1.00Å
C8	C9	sing	1.51Å	1.52Å
C8	C10	sing	1.53Å	1.53Å
C8	H13	sing	1.09Å	1.10Å
C9	O4	doub	1.21Å	1.23Å
C10	C11	sing	1.53Å	1.52Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	1.52Å
C11	C13	sing	1.53Å	1.52Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
C12	H19	sing	1.09Å	1.10Å
C13	H20	sing	1.09Å	1.10Å
C13	H21	sing	1.09Å	1.10Å
C13	H22	sing	1.09Å	1.10Å
N6	C14	sing	1.47Å	1.46Å
N6	H23	sing	0.97Å	1.00Å
C14	C15	sing	1.51Å	1.53Å
C14	C16	sing	1.53Å	1.52Å
C14	H24	sing	1.09Å	1.10Å
C15	O5	doub	1.21Å	1.44Å
C15	H25	sing	1.08Å	1.08Å
C16	C17	sing	1.51Å	1.52Å
C16	H26	sing	1.09Å	1.10Å
C16	H27	sing	1.09Å	1.10Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
C17	C19	sing	1.38Å	1.39Å	Aromatic
C18	C20	sing	1.38Å	1.39Å	Aromatic
C18	H28	sing	1.08Å	1.08Å
C19	C21	doub	1.38Å	1.38Å	Aromatic
C19	H29	sing	1.08Å	1.08Å
C20	C22	doub	1.38Å	1.39Å	Aromatic
C20	H30	sing	1.08Å	1.08Å
C21	C22	sing	1.38Å	1.39Å	Aromatic
C21	H31	sing	1.08Å	1.08Å
C22	H32	sing	1.08Å	1.08Å
C6	N5	sing	1.35Å	1.33Å
C9	N6	sing	1.35Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	119.5°	117.4°
C1	N1	H1	120.2°	121.3°
N1	C1	N2	112.5°	121.7°
N1	C1	N3	124.8°	116.5°
C2	N1	H1	120.3°	121.3°
N1	C2	C4	110.7°	108.6°
N1	C2	H2	109.1°	109.5°
N1	C2	H3	109.2°	109.6°
N2	C1	N3	115.0°	121.8°
C1	N2	H4	112.0°	120.0°
C1	N3	C3	111.4°	117.4°
C1	N3	H8	124.3°	121.3°
C4	C2	H2	109.2°	109.6°
C4	C2	H3	109.2°	109.7°
C2	C4	C3	104.6°	109.2°
C2	C4	H6	110.7°	109.5°
C2	C4	H7	110.7°	109.5°
H2	C2	H3	109.5°	109.7°
C4	C3	N3	121.3°	108.7°
C4	C3	C5	107.5°	109.6°
C4	C3	H5	108.4°	109.6°
C3	C4	H6	110.7°	109.6°
C3	C4	H7	110.7°	109.5°
N3	C3	C5	99.6°	109.6°
N3	C3	H5	110.9°	109.6°
C3	N3	H8	124.3°	121.3°
C5	C3	H5	108.3°	109.7°
C3	C5	N4	109.5°	109.5°
C3	C5	C6	112.8°	109.5°
C3	C5	H10	107.4°	109.5°
H6	C4	H7	109.5°	109.5°
C5	N4	H9	109.5°	119.9°
N4	C5	C6	110.5°	109.5°
N4	C5	H10	108.6°	109.5°
C5	N4	C7	141.0°	120.0°
H9	N4	C7	109.5°	120.0°
C6	C5	H10	107.8°	109.4°
C5	C6	O1	122.0°	120.0°
C5	C6	N5	115.4°	120.0°
O1	C6	N5	122.6°	120.0°
O2	C7	O3	90.0°	120.0°
O2	C7	N4	90.0°	120.0°
C7	O3	H11	90.0°	117.0°
O3	C7	N4	90.0°	120.0°
C8	N5	H12	118.5°	120.0°
N5	C8	C9	110.4°	109.5°
N5	C8	C10	110.8°	109.5°
N5	C8	H13	109.2°	109.5°
C8	N5	C6	123.0°	120.0°
H12	N5	C6	118.5°	120.0°
C9	C8	C10	109.6°	109.5°
C9	C8	H13	108.4°	109.5°
C8	C9	O4	121.0°	120.0°
C8	C9	N6	118.3°	120.0°
C10	C8	H13	108.4°	109.4°
C8	C10	C11	120.3°	109.5°
C8	C10	H14	106.7°	109.5°
C8	C10	H15	106.7°	109.4°
O4	C9	N6	120.7°	120.0°
C11	C10	H14	106.7°	109.5°
C11	C10	H15	106.7°	109.5°
C10	C11	C12	112.9°	109.5°
C10	C11	C13	110.1°	109.5°
C10	C11	H16	108.1°	109.5°
H14	C10	H15	109.5°	109.5°
C12	C11	C13	109.2°	109.5°
C12	C11	H16	108.2°	109.4°
C11	C12	H17	109.5°	109.5°
C11	C12	H18	109.4°	109.5°
C11	C12	H19	109.5°	109.4°
C13	C11	H16	108.2°	109.5°
C11	C13	H20	109.5°	109.5°
C11	C13	H21	109.5°	109.5°
C11	C13	H22	109.5°	109.5°
H17	C12	H18	109.5°	109.5°
H17	C12	H19	109.5°	109.5°
H18	C12	H19	109.5°	109.4°
H20	C13	H21	109.5°	109.5°
H20	C13	H22	109.5°	109.5°
H21	C13	H22	109.5°	109.4°
C14	N6	H23	121.0°	120.0°
N6	C14	C15	110.4°	109.5°
N6	C14	C16	109.4°	109.4°
N6	C14	H24	108.9°	109.5°
C14	N6	C9	118.0°	120.0°
H23	N6	C9	121.0°	120.1°
C15	C14	C16	111.7°	109.4°
C15	C14	H24	108.1°	109.5°
C14	C15	O5	111.2°	120.0°
C14	C15	H25	124.4°	120.0°
C16	C14	H24	108.2°	109.5°
C14	C16	C17	113.0°	109.4°
C14	C16	H26	108.6°	109.5°
C14	C16	H27	108.6°	109.5°
O5	C15	H25	124.4°	120.0°
C17	C16	H26	108.6°	109.5°
C17	C16	H27	108.6°	109.4°
C16	C17	C18	120.5°	120.0°
C16	C17	C19	119.7°	120.0°
H26	C16	H27	109.5°	109.5°
C18	C17	C19	119.8°	120.0°
C17	C18	C20	120.3°	120.0°
C17	C18	H28	119.9°	120.0°
C17	C19	C21	120.0°	120.0°
C17	C19	H29	120.0°	120.0°
C20	C18	H28	119.9°	120.0°
C18	C20	C22	119.9°	120.0°
C18	C20	H30	120.1°	120.0°
C21	C19	H29	120.0°	120.0°
C19	C21	C22	120.2°	120.1°
C19	C21	H31	119.9°	120.0°
C22	C20	H30	120.0°	120.0°
C20	C22	C21	119.9°	120.0°
C20	C22	H32	120.1°	119.9°
C22	C21	H31	119.9°	120.0°
C21	C22	H32	120.1°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	H1	180.0°	179.7°
N1	C1	N2	N3	151.1°	179.9°
C1	N1	C2	C4	12.1°	49.6°
C1	N1	C2	H2	132.2°	169.4°
C1	N1	C2	H3	108.2°	70.2°
N1	C1	N2	H4	151.1°	180.0°
N1	C1	N3	C3	14.2°	42.7°
N1	C1	N3	H8	165.8°	137.3°
C2	N1	C1	N2	170.6°	137.4°
C2	N1	C1	N3	22.9°	42.7°
N1	C2	C4	H2	120.2°	119.7°
N1	C2	C4	H3	120.2°	119.7°
N1	C2	H2	H3	119.4°	120.4°
N1	C2	C4	C3	44.8°	55.8°
N1	C2	C4	H6	74.4°	64.1°
N1	C2	C4	H7	164.0°	175.7°
H1	N1	C1	N2	9.4°	42.9°
H1	N1	C1	N3	157.1°	137.0°
H1	N1	C2	C4	167.9°	130.1°
H1	N1	C2	H2	47.8°	10.4°
H1	N1	C2	H3	71.8°	110.1°
N2	C1	N3	C3	161.2°	137.3°
N2	C1	N3	H8	18.8°	42.6°
N3	C1	N2	H4	0.0°	0.0°
C1	N3	C3	C4	29.5°	49.6°
C1	N3	C3	H8	180.0°	180.0°
C1	N3	C3	C5	146.8°	169.4°
C1	N3	C3	H5	99.3°	70.1°
C4	C2	H2	H3	119.4°	120.5°
C2	C4	C3	H6	119.2°	119.9°
C2	C4	C3	H7	119.2°	119.9°
C2	C4	C3	N3	59.8°	55.9°
C2	C4	C3	C5	173.1°	175.6°
C2	C4	C3	H5	70.1°	63.9°
C2	C4	H6	H7	122.3°	120.1°
H2	C2	C4	C3	165.0°	175.5°
H2	C2	C4	H6	45.8°	55.5°
H2	C2	C4	H7	75.8°	64.6°
H3	C2	C4	C3	75.4°	63.9°
H3	C2	C4	H6	165.4°	176.1°
H3	C2	C4	H7	43.8°	56.0°
C4	C3	N3	C5	117.4°	119.7°
C4	C3	N3	H5	128.7°	119.8°
C4	C3	C5	H5	116.9°	120.4°
C3	C4	H6	H7	122.3°	120.2°
C4	C3	N3	H8	150.5°	130.4°
C4	C3	C5	N4	161.3°	63.8°
C4	C3	C5	C6	37.8°	176.2°
C4	C3	C5	H10	80.9°	56.2°
N3	C3	C5	H5	115.8°	120.4°
N3	C3	C4	H6	59.4°	64.1°
N3	C3	C4	H7	179.0°	175.7°
N3	C3	C5	N4	71.4°	55.4°
N3	C3	C5	C6	165.1°	64.6°
N3	C3	C5	H10	46.4°	175.4°
C5	C3	C4	H6	53.9°	55.6°
C5	C3	C4	H7	67.6°	64.5°
C5	C3	N3	H8	33.1°	10.7°
C3	C5	N4	C6	124.9°	120.0°
C3	C5	N4	H10	117.0°	120.0°
C3	C5	N4	H9	146.8°	54.7°
C3	C5	C6	H10	118.5°	120.0°
C3	C5	C6	O1	76.0°	100.0°
C3	C5	N4	C7	33.2°	125.3°
C3	C5	C6	N5	105.1°	80.0°
H5	C3	C4	H6	170.7°	176.1°
H5	C3	C4	H7	49.2°	55.9°
H5	C3	N3	H8	80.7°	109.8°
H5	C3	C5	N4	44.5°	175.8°
H5	C3	C5	C6	79.1°	55.8°
H5	C3	C5	H10	162.2°	64.2°
C5	N4	H9	C7	180.0°	180.0°
N4	C5	C6	H10	118.5°	120.0°
N4	C5	C6	O1	161.0°	20.0°
C5	N4	C7	O2	90.0°	4.9°
C5	N4	C7	O3	90.0°	175.1°
N4	C5	C6	N5	17.8°	160.0°
H9	N4	C5	C6	21.9°	65.4°
H9	N4	C5	H10	96.2°	174.7°
H9	N4	C7	O2	90.0°	175.1°
H9	N4	C7	O3	90.0°	4.9°
C5	C6	O1	N5	178.7°	180.0°
C6	C5	N4	C7	158.1°	114.7°
C5	C6	N5	C8	177.4°	175.1°
C5	C6	N5	H12	2.6°	5.0°
H10	C5	C6	O1	42.4°	140.0°
H10	C5	N4	C7	83.8°	5.3°
H10	C5	C6	N5	136.4°	40.0°
O1	C6	N5	C8	1.4°	4.9°
O1	C6	N5	H12	178.6°	175.1°
O2	C7	O3	N4	90.0°	180.0°
O2	C7	O3	H11	90.0°	0.0°
H11	O3	C7	N4	90.0°	180.0°
C8	N5	H12	C6	180.0°	180.0°
N5	C8	C9	C10	122.3°	120.0°
N5	C8	C9	H13	119.6°	120.0°
N5	C8	C10	H13	119.8°	120.0°
N5	C8	C9	O4	50.1°	21.7°
N5	C8	C10	C11	89.0°	177.5°
N5	C8	C10	H14	32.5°	57.4°
N5	C8	C10	H15	149.5°	62.6°
N5	C8	C9	N6	130.3°	158.4°
H12	N5	C8	C9	111.6°	28.4°
H12	N5	C8	C10	10.0°	91.7°
H12	N5	C8	H13	129.3°	148.4°
C9	C8	C10	H13	118.1°	120.0°
C8	C9	O4	N6	179.6°	179.9°
C9	C8	C10	C11	148.9°	62.5°
C9	C8	C10	H14	89.6°	177.4°
C9	C8	C10	H15	27.4°	57.4°
C8	C9	N6	C14	177.8°	174.4°
C8	C9	N6	H23	2.2°	5.6°
C9	C8	N5	C6	68.4°	151.6°
C10	C8	C9	O4	72.2°	98.3°
C8	C10	C11	H14	121.5°	120.0°
C8	C10	C11	H15	121.5°	119.9°
C8	C10	H14	H15	115.1°	119.9°
C8	C10	C11	C12	29.6°	66.1°
C8	C10	C11	C13	151.9°	173.9°
C8	C10	C11	H16	90.2°	53.9°
C10	C8	N5	C6	170.0°	88.3°
C10	C8	C9	N6	107.4°	81.6°
H13	C8	C9	O4	169.7°	141.7°
H13	C8	C10	C11	30.8°	57.4°
H13	C8	C10	H14	152.3°	62.6°
H13	C8	C10	H15	90.7°	177.4°
H13	C8	N5	C6	50.7°	31.7°
H13	C8	C9	N6	10.7°	38.4°
O4	C9	N6	C14	1.8°	5.7°
O4	C9	N6	H23	178.2°	174.4°
C11	C10	H14	H15	115.1°	120.0°
C10	C11	C12	C13	122.8°	120.0°
C10	C11	C12	H16	119.7°	120.0°
C10	C11	C13	H16	117.9°	120.1°
C10	C11	C12	H17	180.0°	63.8°
C10	C11	C12	H18	60.0°	176.2°
C10	C11	C12	H19	60.0°	56.2°
C10	C11	C13	H20	180.0°	60.0°
C10	C11	C13	H21	60.0°	180.0°
C10	C11	C13	H22	60.0°	60.0°
H14	C10	C11	C12	91.9°	53.9°
H14	C10	C11	C13	30.4°	66.1°
H14	C10	C11	H16	148.4°	173.9°
H15	C10	C11	C12	151.1°	173.9°
H15	C10	C11	C13	86.6°	54.0°
H15	C10	C11	H16	31.4°	66.1°
C12	C11	C13	H16	117.6°	120.0°
C11	C12	H17	H18	120.0°	120.0°
C11	C12	H17	H19	120.0°	120.0°
C11	C12	H18	H19	120.0°	119.9°
C12	C11	C13	H20	55.5°	180.0°
C12	C11	C13	H21	64.5°	60.0°
C12	C11	C13	H22	175.5°	60.0°
C13	C11	C12	H17	57.2°	56.2°
C13	C11	C12	H18	177.2°	63.9°
C13	C11	C12	H19	62.8°	176.2°
C11	C13	H20	H21	120.0°	120.0°
C11	C13	H20	H22	120.0°	120.0°
C11	C13	H21	H22	120.0°	120.0°
H16	C11	C12	H17	60.3°	176.2°
H16	C11	C12	H18	59.7°	56.1°
H16	C11	C12	H19	179.6°	63.8°
H16	C11	C13	H20	62.1°	60.0°
H16	C11	C13	H21	178.0°	60.0°
H16	C11	C13	H22	57.9°	180.0°
H17	C12	H18	H19	120.0°	120.0°
H20	C13	H21	H22	120.0°	120.0°
C14	N6	H23	C9	180.0°	180.0°
N6	C14	C15	C16	122.0°	119.9°
N6	C14	C15	H24	119.0°	120.0°
N6	C14	C16	H24	118.5°	120.0°
N6	C14	C15	O5	169.2°	0.1°
N6	C14	C15	H25	10.8°	179.9°
N6	C14	C16	C17	87.0°	65.0°
N6	C14	C16	H26	33.6°	55.0°
N6	C14	C16	H27	152.5°	175.0°
H23	N6	C14	C15	75.6°	95.0°
H23	N6	C14	C16	47.8°	25.0°
H23	N6	C14	H24	165.8°	145.0°
C15	C14	C16	H24	118.9°	120.0°
C14	C15	O5	H25	180.0°	179.8°
C15	C14	C16	C17	150.4°	175.0°
C15	C14	C16	H26	89.0°	64.9°
C15	C14	C16	H27	29.9°	55.1°
C15	C14	N6	C9	104.4°	85.1°
C16	C14	C15	O5	68.7°	120.0°
C16	C14	C15	H25	111.2°	60.1°
C14	C16	C17	H26	120.5°	120.0°
C14	C16	C17	H27	120.5°	119.9°
C14	C16	H26	H27	118.3°	120.0°
C14	C16	C17	C18	155.4°	90.0°
C14	C16	C17	C19	24.6°	90.3°
C16	C14	N6	C9	132.2°	155.0°
H24	C14	C15	O5	50.2°	119.9°
H24	C14	C15	H25	129.8°	59.9°
H24	C14	C16	C17	31.5°	55.0°
H24	C14	C16	H26	152.1°	175.0°
H24	C14	C16	H27	89.0°	64.9°
H24	C14	N6	C9	14.2°	35.0°
C17	C16	H26	H27	118.4°	120.0°
C16	C17	C18	C19	180.0°	179.7°
C16	C17	C18	C20	179.9°	180.0°
C16	C17	C18	H28	0.1°	0.0°
C16	C17	C19	C21	179.9°	180.0°
C16	C17	C19	H29	0.0°	0.1°
H26	C16	C17	C18	34.9°	30.0°
H26	C16	C17	C19	145.2°	149.7°
H27	C16	C17	C18	84.1°	150.0°
H27	C16	C17	C19	95.9°	29.7°
C17	C18	C20	H28	180.0°	180.0°
C18	C17	C19	C21	0.0°	0.3°
C18	C17	C19	H29	180.0°	179.6°
C17	C18	C20	C22	0.2°	0.0°
C17	C18	C20	H30	179.8°	179.9°
C19	C17	C18	C20	0.1°	0.3°
C19	C17	C18	H28	179.9°	179.7°
C17	C19	C21	H29	180.0°	179.9°
C17	C19	C21	C22	0.0°	0.0°
C17	C19	C21	H31	180.0°	180.0°
C18	C20	C22	H30	180.0°	180.0°
C18	C20	C22	C21	0.2°	0.3°
C18	C20	C22	H32	179.8°	180.0°
H28	C18	C20	C22	179.8°	180.0°
H28	C18	C20	H30	0.2°	0.0°
C19	C21	C22	C20	0.1°	0.3°
C19	C21	C22	H31	180.0°	180.0°
C19	C21	C22	H32	179.9°	180.0°
H29	C19	C21	C22	180.0°	179.9°
H29	C19	C21	H31	0.0°	0.1°
C20	C22	C21	H32	180.0°	179.7°
C20	C22	C21	H31	179.9°	179.7°
H30	C20	C22	C21	179.8°	179.8°
H30	C20	C22	H32	0.2°	0.0°
H31	C21	C22	H32	0.1°	0.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE