PRD_000252

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.22Å
C1	C2	sing	1.51Å	1.51Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
N1	C3	sing	1.46Å	1.45Å
N1	H4	sing	0.97Å	1.00Å
C3	C4	sing	1.51Å	1.49Å
C3	C5	sing	1.53Å	1.51Å
C3	H5	sing	1.09Å	1.10Å
C4	O2	doub	1.21Å	1.22Å
C5	C6	sing	1.51Å	1.50Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C8	sing	1.38Å	1.39Å	Aromatic
C7	C9	sing	1.38Å	1.39Å	Aromatic
C7	H8	sing	1.08Å	1.08Å
C8	C10	doub	1.38Å	1.39Å	Aromatic
C8	H9	sing	1.08Å	1.08Å
C9	C11	doub	1.39Å	1.40Å	Aromatic
C9	H10	sing	1.08Å	1.08Å
C10	C11	sing	1.39Å	1.40Å	Aromatic
C10	H11	sing	1.08Å	1.08Å
C11	O3	sing	1.36Å	1.38Å
O3	H12	sing	0.97Å	0.95Å
N2	C12	sing	1.47Å	1.45Å
N2	H13	sing	0.97Å	1.00Å
C12	C13	sing	1.51Å	1.50Å
C12	C14	sing	1.53Å	1.55Å
C12	H14	sing	1.09Å	1.10Å
C13	O4	doub	1.21Å	1.22Å
C14	C15	sing	1.53Å	1.53Å
C14	C16	sing	1.53Å	1.52Å
C14	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C16	H20	sing	1.09Å	1.10Å
C16	H21	sing	1.09Å	1.10Å
N3	C17	sing	1.46Å	1.45Å
N3	H22	sing	0.97Å	1.00Å
C17	C18	sing	1.51Å	1.49Å
C17	C19	sing	1.53Å	1.51Å
C17	H23	sing	1.09Å	1.10Å
C18	O5	doub	1.21Å	1.22Å
C19	H24	sing	1.09Å	1.10Å
C19	H25	sing	1.09Å	1.10Å
C19	H26	sing	1.09Å	1.10Å
N4	C20	sing	1.46Å	1.47Å
N4	H27	sing	0.97Å	1.00Å
C20	C21	sing	1.51Å	1.55Å
C20	C22	sing	1.53Å	1.52Å
C20	H28	sing	1.09Å	1.10Å
C21	O6	doub	1.21Å	1.44Å
C21	H29	sing	1.08Å	1.08Å
C22	C23	sing	1.51Å	1.49Å
C22	H30	sing	1.09Å	1.10Å
C22	H31	sing	1.09Å	1.10Å
C23	O7	doub	1.21Å	1.24Å
C23	O8	sing	1.34Å	1.23Å
O8	H32	sing	0.97Å	0.95Å
C1	N1	sing	1.35Å	1.34Å
C18	N4	sing	1.35Å	1.32Å
C4	N2	sing	1.35Å	1.32Å
C13	N3	sing	1.35Å	1.32Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.1°	120.1°
O1	C1	N1	121.1°	119.9°
C1	C2	H1	109.5°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H3	109.5°	109.5°
C2	C1	N1	118.8°	120.0°
H1	C2	H2	109.5°	109.4°
H1	C2	H3	109.5°	109.5°
H2	C2	H3	109.5°	109.4°
C3	N1	H4	118.3°	120.0°
N1	C3	C4	112.3°	109.5°
N1	C3	C5	108.4°	109.5°
N1	C3	H5	109.1°	109.5°
C3	N1	C1	123.3°	120.0°
H4	N1	C1	118.4°	119.9°
C4	C3	C5	110.1°	109.4°
C4	C3	H5	108.6°	109.5°
C3	C4	O2	121.6°	120.0°
C3	C4	N2	114.5°	120.0°
C5	C3	H5	108.3°	109.5°
C3	C5	C6	105.3°	109.4°
C3	C5	H6	110.5°	109.4°
C3	C5	H7	110.5°	109.5°
O2	C4	N2	123.9°	120.0°
C6	C5	H6	110.5°	109.5°
C6	C5	H7	110.5°	109.5°
C5	C6	C7	120.2°	120.0°
C5	C6	C8	119.7°	119.9°
H6	C5	H7	109.4°	109.5°
C7	C6	C8	120.0°	120.1°
C6	C7	C9	119.5°	120.1°
C6	C7	H8	120.2°	120.0°
C6	C8	C10	120.7°	120.1°
C6	C8	H9	119.7°	120.0°
C9	C7	H8	120.3°	119.9°
C7	C9	C11	120.5°	119.9°
C7	C9	H10	119.7°	120.1°
C10	C8	H9	119.7°	119.9°
C8	C10	C11	119.6°	119.9°
C8	C10	H11	120.2°	120.0°
C11	C9	H10	119.7°	120.0°
C9	C11	C10	119.7°	119.9°
C9	C11	O3	119.5°	120.1°
C11	C10	H11	120.2°	120.1°
C10	C11	O3	120.6°	120.1°
C11	O3	H12	109.5°	114.0°
C12	N2	H13	119.9°	120.0°
N2	C12	C13	105.1°	109.4°
N2	C12	C14	108.4°	109.4°
N2	C12	H14	110.9°	109.5°
C12	N2	C4	120.1°	120.0°
H13	N2	C4	119.9°	120.1°
C13	C12	C14	112.5°	109.5°
C13	C12	H14	110.2°	109.5°
C12	C13	O4	120.2°	120.0°
C12	C13	N3	115.7°	120.0°
C14	C12	H14	109.6°	109.5°
C12	C14	C15	113.9°	109.4°
C12	C14	C16	107.3°	109.5°
C12	C14	H15	109.8°	109.5°
O4	C13	N3	124.1°	120.0°
C15	C14	C16	105.4°	109.5°
C15	C14	H15	110.1°	109.5°
C14	C15	H16	109.5°	109.4°
C14	C15	H17	109.5°	109.4°
C14	C15	H18	109.5°	109.5°
C16	C14	H15	110.3°	109.5°
C14	C16	H19	109.5°	109.5°
C14	C16	H20	109.5°	109.4°
C14	C16	H21	109.5°	109.5°
H16	C15	H17	109.5°	109.5°
H16	C15	H18	109.5°	109.5°
H17	C15	H18	109.5°	109.5°
H19	C16	H20	109.4°	109.5°
H19	C16	H21	109.5°	109.5°
H20	C16	H21	109.4°	109.5°
C17	N3	H22	121.0°	120.0°
N3	C17	C18	110.8°	109.5°
N3	C17	C19	110.1°	109.4°
N3	C17	H23	109.5°	109.5°
C17	N3	C13	118.0°	120.0°
H22	N3	C13	121.0°	120.0°
C18	C17	C19	109.0°	109.5°
C18	C17	H23	108.8°	109.5°
C17	C18	O5	119.3°	120.0°
C17	C18	N4	113.6°	120.1°
C19	C17	H23	108.5°	109.5°
C17	C19	H24	109.5°	109.5°
C17	C19	H25	109.5°	109.4°
C17	C19	H26	109.4°	109.5°
O5	C18	N4	127.0°	120.0°
H24	C19	H25	109.5°	109.4°
H24	C19	H26	109.4°	109.5°
H25	C19	H26	109.5°	109.5°
C20	N4	H27	116.1°	120.0°
N4	C20	C21	110.4°	109.5°
N4	C20	C22	106.9°	109.5°
N4	C20	H28	110.4°	109.5°
C20	N4	C18	127.8°	120.0°
H27	N4	C18	116.1°	120.0°
C21	C20	C22	110.3°	109.5°
C21	C20	H28	109.2°	109.5°
C20	C21	O6	115.5°	120.0°
C20	C21	H29	122.3°	120.0°
C22	C20	H28	109.6°	109.4°
C20	C22	C23	113.1°	109.5°
C20	C22	H30	108.6°	109.5°
C20	C22	H31	108.6°	109.5°
O6	C21	H29	122.3°	120.0°
C23	C22	H30	108.5°	109.5°
C23	C22	H31	108.5°	109.5°
C22	C23	O7	119.6°	120.0°
C22	C23	O8	115.3°	120.0°
H30	C22	H31	109.5°	109.4°
O7	C23	O8	125.2°	120.0°
C23	O8	H32	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	179.8°	179.8°
O1	C1	C2	H1	0.0°	90.0°
O1	C1	C2	H2	120.0°	150.0°
O1	C1	C2	H3	120.0°	30.0°
O1	C1	N1	C3	132.3°	0.0°
O1	C1	N1	H4	47.7°	180.0°
C1	C2	H1	H2	120.0°	120.1°
C1	C2	H1	H3	120.0°	120.0°
C1	C2	H2	H3	120.0°	120.0°
C2	C1	N1	C3	47.5°	179.7°
C2	C1	N1	H4	132.5°	0.3°
H1	C2	H2	H3	120.0°	119.9°
H1	C2	C1	N1	179.7°	89.7°
H2	C2	C1	N1	59.8°	30.3°
H3	C2	C1	N1	60.2°	150.3°
C3	N1	H4	C1	180.0°	180.0°
N1	C3	C4	C5	120.8°	120.0°
N1	C3	C4	H5	120.7°	120.0°
N1	C3	C5	H5	118.2°	120.0°
N1	C3	C4	O2	44.8°	20.0°
N1	C3	C5	C6	87.2°	65.0°
N1	C3	C5	H6	32.2°	54.9°
N1	C3	C5	H7	153.5°	175.0°
N1	C3	C4	N2	134.5°	160.0°
H4	N1	C3	C4	97.7°	120.0°
H4	N1	C3	C5	24.1°	120.0°
H4	N1	C3	H5	141.8°	0.0°
C4	C3	C5	H5	118.6°	120.0°
C3	C4	O2	N2	179.3°	180.0°
C4	C3	C5	C6	149.7°	175.0°
C4	C3	C5	H6	90.9°	65.0°
C4	C3	C5	H7	30.4°	55.0°
C3	C4	N2	C12	179.4°	180.0°
C3	C4	N2	H13	0.6°	0.0°
C4	C3	N1	C1	82.3°	60.0°
C5	C3	C4	O2	76.0°	100.0°
C3	C5	C6	H6	119.4°	119.9°
C3	C5	C6	H7	119.4°	120.0°
C3	C5	H6	H7	121.9°	120.0°
C3	C5	C6	C7	87.1°	90.0°
C3	C5	C6	C8	89.3°	90.3°
C5	C3	N1	C1	155.9°	60.0°
C5	C3	C4	N2	104.7°	80.0°
H5	C3	C4	O2	165.6°	140.0°
H5	C3	C5	C6	31.1°	55.0°
H5	C3	C5	H6	150.4°	175.0°
H5	C3	C5	H7	88.3°	65.0°
H5	C3	N1	C1	38.2°	180.0°
H5	C3	C4	N2	13.7°	40.0°
O2	C4	N2	C12	0.1°	0.1°
O2	C4	N2	H13	179.9°	180.0°
C6	C5	H6	H7	121.9°	120.0°
C5	C6	C7	C8	176.4°	179.7°
C5	C6	C7	C9	173.9°	180.0°
C5	C6	C7	H8	6.1°	0.0°
C5	C6	C8	C10	173.8°	180.0°
C5	C6	C8	H9	6.3°	0.0°
H6	C5	C6	C7	32.2°	30.0°
H6	C5	C6	C8	151.3°	149.8°
H7	C5	C6	C7	153.5°	150.0°
H7	C5	C6	C8	30.0°	29.7°
C6	C7	C9	H8	180.0°	179.9°
C7	C6	C8	C10	2.7°	0.3°
C7	C6	C8	H9	177.3°	179.8°
C6	C7	C9	C11	1.9°	0.1°
C6	C7	C9	H10	178.1°	180.0°
C8	C6	C7	C9	2.5°	0.3°
C8	C6	C7	H8	177.5°	179.7°
C6	C8	C10	H9	180.0°	179.9°
C6	C8	C10	C11	2.2°	0.0°
C6	C8	C10	H11	177.8°	179.9°
C7	C9	C11	H10	180.0°	179.9°
C7	C9	C11	C10	1.4°	0.3°
C7	C9	C11	O3	175.5°	180.0°
H8	C7	C9	C11	178.1°	180.0°
H8	C7	C9	H10	1.9°	0.1°
C8	C10	C11	C9	1.5°	0.3°
C8	C10	C11	H11	180.0°	179.9°
C8	C10	C11	O3	175.6°	180.0°
H9	C8	C10	C11	177.8°	180.0°
H9	C8	C10	H11	2.2°	0.1°
C9	C11	C10	O3	174.0°	179.7°
C9	C11	C10	H11	178.5°	179.6°
C9	C11	O3	H12	180.0°	90.0°
H10	C9	C11	C10	178.6°	179.8°
H10	C9	C11	O3	4.5°	0.1°
C10	C11	O3	H12	6.0°	89.7°
H11	C10	C11	O3	4.5°	0.1°
C12	N2	H13	C4	180.0°	180.0°
N2	C12	C13	C14	117.7°	119.9°
N2	C12	C13	H14	119.6°	120.0°
N2	C12	C14	H14	121.2°	120.0°
N2	C12	C13	O4	28.8°	0.0°
N2	C12	C14	C15	168.4°	60.0°
N2	C12	C14	C16	75.4°	60.0°
N2	C12	C14	H15	44.5°	180.0°
N2	C12	C13	N3	150.6°	180.0°
H13	N2	C12	C13	52.6°	25.0°
H13	N2	C12	C14	67.9°	95.0°
H13	N2	C12	H14	171.7°	145.0°
C13	C12	C14	H14	123.0°	120.1°
C12	C13	O4	N3	179.4°	180.0°
C13	C12	C14	C15	52.6°	180.0°
C13	C12	C14	C16	168.8°	60.0°
C13	C12	C14	H15	71.3°	60.0°
C12	C13	N3	C17	173.8°	180.0°
C12	C13	N3	H22	6.2°	0.0°
C13	C12	N2	C4	127.4°	155.0°
C14	C12	C13	O4	88.9°	120.0°
C12	C14	C15	C16	117.4°	120.0°
C12	C14	C15	H15	123.8°	120.0°
C12	C14	C16	H15	119.6°	120.0°
C12	C14	C15	H16	180.0°	180.0°
C12	C14	C15	H17	60.0°	60.0°
C12	C14	C15	H18	60.0°	60.0°
C12	C14	C16	H19	180.0°	60.1°
C12	C14	C16	H20	60.0°	180.0°
C12	C14	C16	H21	60.0°	60.0°
C14	C12	N2	C4	112.1°	85.1°
C14	C12	C13	N3	91.7°	60.0°
H14	C12	C13	O4	148.4°	120.0°
H14	C12	C14	C15	70.4°	60.0°
H14	C12	C14	C16	45.8°	180.0°
H14	C12	C14	H15	165.7°	60.0°
H14	C12	N2	C4	8.3°	35.0°
H14	C12	C13	N3	31.0°	60.0°
O4	C13	N3	C17	6.8°	0.0°
O4	C13	N3	H22	173.2°	180.0°
C15	C14	C16	H15	118.7°	120.0°
C14	C15	H16	H17	120.0°	120.0°
C14	C15	H16	H18	120.0°	120.0°
C14	C15	H17	H18	120.0°	120.0°
C15	C14	C16	H19	58.3°	180.0°
C15	C14	C16	H20	61.7°	60.0°
C15	C14	C16	H21	178.3°	60.0°
C16	C14	C15	H16	62.7°	60.0°
C16	C14	C15	H17	177.3°	180.0°
C16	C14	C15	H18	57.3°	60.0°
C14	C16	H19	H20	120.0°	119.9°
C14	C16	H19	H21	120.0°	120.0°
C14	C16	H20	H21	120.0°	120.0°
H15	C14	C15	H16	56.2°	60.0°
H15	C14	C15	H17	63.8°	60.0°
H15	C14	C15	H18	176.2°	180.0°
H15	C14	C16	H19	60.4°	60.0°
H15	C14	C16	H20	179.6°	60.0°
H15	C14	C16	H21	59.6°	180.0°
H16	C15	H17	H18	120.0°	120.1°
H19	C16	H20	H21	120.0°	120.0°
C17	N3	H22	C13	180.0°	180.0°
N3	C17	C18	C19	121.4°	120.0°
N3	C17	C18	H23	120.4°	120.0°
N3	C17	C19	H23	119.8°	120.0°
N3	C17	C18	O5	19.8°	0.0°
N3	C17	C19	H24	180.0°	60.0°
N3	C17	C19	H25	60.0°	180.0°
N3	C17	C19	H26	60.0°	60.0°
N3	C17	C18	N4	160.8°	180.0°
H22	N3	C17	C18	85.6°	25.0°
H22	N3	C17	C19	35.1°	95.0°
H22	N3	C17	H23	154.3°	145.0°
C18	C17	C19	H23	118.4°	120.0°
C17	C18	O5	N4	179.3°	180.0°
C18	C17	C19	H24	58.2°	60.0°
C18	C17	C19	H25	178.3°	59.9°
C18	C17	C19	H26	61.8°	180.0°
C17	C18	N4	C20	155.2°	180.0°
C17	C18	N4	H27	24.8°	0.0°
C18	C17	N3	C13	94.4°	155.0°
C19	C17	C18	O5	101.5°	120.0°
C17	C19	H24	H25	120.0°	119.9°
C17	C19	H24	H26	120.0°	120.0°
C17	C19	H25	H26	120.0°	120.1°
C19	C17	C18	N4	77.9°	60.0°
C19	C17	N3	C13	144.9°	85.0°
H23	C17	C18	O5	140.2°	120.0°
H23	C17	C19	H24	60.2°	180.0°
H23	C17	C19	H25	59.8°	60.1°
H23	C17	C19	H26	179.8°	60.0°
H23	C17	C18	N4	40.4°	60.0°
H23	C17	N3	C13	25.7°	35.0°
O5	C18	N4	C20	25.5°	0.0°
O5	C18	N4	H27	154.5°	180.0°
H24	C19	H25	H26	120.0°	120.0°
C20	N4	H27	C18	180.0°	180.0°
N4	C20	C21	C22	118.0°	120.0°
N4	C20	C21	H28	121.5°	120.0°
N4	C20	C22	H28	119.7°	120.0°
N4	C20	C21	O6	98.4°	0.0°
N4	C20	C21	H29	81.6°	179.9°
N4	C20	C22	C23	145.9°	65.0°
N4	C20	C22	H30	25.4°	55.1°
N4	C20	C22	H31	93.5°	175.0°
H27	N4	C20	C21	50.6°	95.0°
H27	N4	C20	C22	69.4°	25.1°
H27	N4	C20	H28	171.5°	145.0°
C21	C20	C22	H28	120.3°	120.0°
C20	C21	O6	H29	180.0°	179.9°
C21	C20	C22	C23	94.0°	175.0°
C21	C20	C22	H30	145.5°	65.0°
C21	C20	C22	H31	26.6°	54.9°
C21	C20	N4	C18	129.4°	85.0°
C22	C20	C21	O6	143.6°	120.1°
C22	C20	C21	H29	36.4°	60.0°
C20	C22	C23	H30	120.5°	120.0°
C20	C22	C23	H31	120.5°	120.0°
C20	C22	H30	H31	118.4°	120.0°
C20	C22	C23	O7	16.7°	0.0°
C20	C22	C23	O8	164.4°	180.0°
C22	C20	N4	C18	110.6°	155.0°
H28	C20	C21	O6	23.1°	120.0°
H28	C20	C21	H29	156.9°	59.9°
H28	C20	C22	C23	26.3°	55.0°
H28	C20	C22	H30	94.2°	175.0°
H28	C20	C22	H31	146.8°	65.1°
H28	C20	N4	C18	8.5°	35.0°
C23	C22	H30	H31	118.3°	120.0°
C22	C23	O7	O8	178.7°	180.0°
C22	C23	O8	H32	178.7°	180.0°
H30	C22	C23	O7	137.3°	120.0°
H30	C22	C23	O8	43.9°	60.0°
H31	C22	C23	O7	103.8°	120.0°
H31	C22	C23	O8	75.0°	60.0°
O7	C23	O8	H32	0.0°	0.1°

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