PRD_000424

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.24Å
C1	H1	sing	1.08Å	1.08Å
N1	C2	sing	1.47Å	1.46Å
N1	H2	sing	0.97Å	1.00Å
C2	C3	sing	1.51Å	1.53Å
C2	C4	sing	1.53Å	1.53Å
C2	H3	sing	1.09Å	1.10Å
C3	O2	doub	1.21Å	1.23Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
N2	C5	sing	1.47Å	1.46Å
N2	H7	sing	0.97Å	1.00Å
C5	C6	sing	1.51Å	1.53Å
C5	C7	sing	1.53Å	1.52Å
C5	H8	sing	1.09Å	1.10Å
C6	O3	doub	1.21Å	1.23Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
N3	C8	sing	1.47Å	1.47Å
N3	C12	sing	1.47Å	1.48Å
C8	C9	sing	1.51Å	1.53Å
C8	C10	sing	1.54Å	1.52Å
C8	H12	sing	1.09Å	1.10Å
C9	O4	doub	1.21Å	1.23Å
C10	C11	sing	1.55Å	1.50Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C11	C12	sing	1.55Å	1.52Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å
N4	C13	sing	1.47Å	1.46Å
N4	H19	sing	0.97Å	1.00Å
C13	C14	sing	1.51Å	1.52Å
C13	C15	sing	1.53Å	1.53Å
C13	H20	sing	1.09Å	1.10Å
C14	O5	doub	1.21Å	1.23Å
C15	H21	sing	1.09Å	1.10Å
C15	H22	sing	1.09Å	1.10Å
C15	H23	sing	1.09Å	1.10Å
N5	C16	sing	1.40Å	1.40Å
N5	H24	sing	0.97Å	1.00Å
C16	C17	doub	1.39Å	1.41Å	Aromatic
C16	C24	sing	1.40Å	1.41Å	Aromatic
C17	C18	sing	1.39Å	1.40Å	Aromatic
C17	H25	sing	1.08Å	1.08Å
C18	C22	doub	1.41Å	1.43Å	Aromatic
C18	O6	sing	1.35Å	1.39Å	Aromatic
C19	C20	sing	1.41Å	1.41Å	Aromatic
C19	O6	sing	1.34Å	1.40Å	Aromatic
C19	O7	doub	1.22Å	1.37Å
C20	C21	doub	1.36Å	1.41Å	Aromatic
C20	H26	sing	1.08Å	1.08Å
C21	C22	sing	1.46Å	1.43Å	Aromatic
C21	C25	sing	1.51Å	1.40Å
C22	C23	sing	1.40Å	1.43Å	Aromatic
C23	C24	doub	1.36Å	1.41Å	Aromatic
C23	H27	sing	1.08Å	1.08Å
C24	H28	sing	1.08Å	1.08Å
C25	H29	sing	1.09Å	1.10Å
C25	H30	sing	1.09Å	1.10Å
C25	H31	sing	1.09Å	1.10Å
C1	N1	sing	1.35Å	1.33Å
C14	N5	sing	1.35Å	1.34Å
C3	N2	sing	1.35Å	1.33Å
C6	N3	sing	1.35Å	1.34Å
C9	N4	sing	1.35Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	H1	118.9°	120.0°
O1	C1	N1	122.1°	120.0°
H1	C1	N1	119.0°	120.0°
C2	N1	H2	118.7°	120.0°
N1	C2	C3	112.0°	109.5°
N1	C2	C4	110.1°	109.5°
N1	C2	H3	108.7°	109.4°
C2	N1	C1	122.5°	120.0°
H2	N1	C1	118.8°	120.0°
C3	C2	C4	110.0°	109.5°
C3	C2	H3	107.9°	109.5°
C2	C3	O2	120.4°	120.0°
C2	C3	N2	116.8°	120.0°
C4	C2	H3	107.9°	109.5°
C2	C4	H4	109.5°	109.5°
C2	C4	H5	109.5°	109.5°
C2	C4	H6	109.5°	109.5°
O2	C3	N2	122.8°	120.0°
H4	C4	H5	109.5°	109.4°
H4	C4	H6	109.4°	109.5°
H5	C4	H6	109.5°	109.4°
C5	N2	H7	119.3°	120.0°
N2	C5	C6	105.7°	109.4°
N2	C5	C7	110.2°	109.5°
N2	C5	H8	110.7°	109.5°
C5	N2	C3	121.4°	120.0°
H7	N2	C3	119.3°	120.0°
C6	C5	C7	110.4°	109.5°
C6	C5	H8	109.8°	109.5°
C5	C6	O3	120.2°	120.0°
C5	C6	N3	118.1°	120.0°
C7	C5	H8	109.9°	109.5°
C5	C7	H9	109.5°	109.5°
C5	C7	H10	109.5°	109.4°
C5	C7	H11	109.5°	109.5°
O3	C6	N3	121.7°	120.0°
H9	C7	H10	109.5°	109.4°
H9	C7	H11	109.5°	109.5°
H10	C7	H11	109.5°	109.5°
C8	N3	C12	110.3°	108.7°
N3	C8	C9	116.6°	109.9°
N3	C8	C10	102.5°	107.3°
N3	C8	H12	108.9°	109.9°
C8	N3	C6	129.3°	125.6°
N3	C12	C11	102.6°	104.7°
N3	C12	H17	111.2°	110.4°
N3	C12	H18	111.2°	110.4°
C12	N3	C6	120.4°	125.7°
C9	C8	C10	112.0°	109.9°
C9	C8	H12	108.2°	109.8°
C8	C9	O4	121.3°	120.0°
C8	C9	N4	115.4°	120.0°
C10	C8	H12	108.2°	110.0°
C8	C10	C11	101.7°	102.9°
C8	C10	H13	111.4°	110.7°
C8	C10	H14	111.4°	110.7°
O4	C9	N4	123.3°	120.0°
C11	C10	H13	111.4°	110.8°
C11	C10	H14	111.4°	110.7°
C10	C11	C12	102.1°	101.5°
C10	C11	H15	111.3°	111.0°
C10	C11	H16	111.3°	111.0°
H13	C10	H14	109.4°	110.7°
C12	C11	H15	111.3°	111.2°
C12	C11	H16	111.3°	110.9°
C11	C12	H17	111.2°	110.5°
C11	C12	H18	111.2°	110.3°
H15	C11	H16	109.5°	110.9°
H17	C12	H18	109.5°	110.4°
C13	N4	H19	118.9°	120.0°
N4	C13	C14	111.0°	109.4°
N4	C13	C15	109.8°	109.5°
N4	C13	H20	109.2°	109.5°
C13	N4	C9	122.2°	120.0°
H19	N4	C9	118.9°	120.0°
C14	C13	C15	110.0°	109.5°
C14	C13	H20	108.4°	109.5°
C13	C14	O5	120.2°	120.0°
C13	C14	N5	115.5°	120.0°
C15	C13	H20	108.3°	109.5°
C13	C15	H21	109.5°	109.5°
C13	C15	H22	109.5°	109.5°
C13	C15	H23	109.5°	109.5°
O5	C14	N5	124.3°	120.0°
H21	C15	H22	109.4°	109.4°
H21	C15	H23	109.4°	109.5°
H22	C15	H23	109.5°	109.5°
C16	N5	H24	117.5°	120.0°
N5	C16	C17	124.2°	119.7°
N5	C16	C24	116.4°	119.7°
C16	N5	C14	125.0°	120.0°
H24	N5	C14	117.5°	120.0°
C17	C16	C24	119.4°	120.5°
C16	C17	C18	120.9°	119.8°
C16	C17	H25	119.6°	120.2°
C16	C24	C23	120.8°	120.4°
C16	C24	H28	119.6°	119.8°
C18	C17	H25	119.5°	120.1°
C17	C18	C22	120.0°	119.4°
C17	C18	O6	119.7°	120.8°
C22	C18	O6	120.3°	119.8°
C18	C22	C21	118.8°	119.0°
C18	C22	C23	119.5°	120.0°
C18	O6	C19	121.7°	121.5°
C20	C19	O6	118.8°	121.6°
C20	C19	O7	121.1°	119.2°
C19	C20	C21	121.2°	119.9°
C19	C20	H26	119.4°	120.1°
O6	C19	O7	120.0°	119.2°
C21	C20	H26	119.4°	120.1°
C20	C21	C22	119.3°	118.2°
C20	C21	C25	119.1°	120.9°
C22	C21	C25	121.7°	120.9°
C21	C22	C23	121.7°	120.9°
C21	C25	H29	109.5°	109.5°
C21	C25	H30	109.5°	109.5°
C21	C25	H31	109.5°	109.5°
C22	C23	C24	119.4°	119.8°
C22	C23	H27	120.3°	120.1°
C24	C23	H27	120.3°	120.0°
C23	C24	H28	119.6°	119.8°
H29	C25	H30	109.5°	109.5°
H29	C25	H31	109.5°	109.4°
H30	C25	H31	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	H1	N1	180.0°	179.7°
O1	C1	N1	C2	11.5°	0.0°
O1	C1	N1	H2	168.5°	180.0°
H1	C1	N1	C2	168.5°	179.7°
H1	C1	N1	H2	11.5°	0.2°
C2	N1	H2	C1	180.0°	179.9°
N1	C2	C3	C4	122.8°	120.0°
N1	C2	C3	H3	119.7°	120.0°
N1	C2	C4	H3	118.5°	120.0°
N1	C2	C3	O2	175.2°	0.0°
N1	C2	C4	H4	180.0°	60.0°
N1	C2	C4	H5	60.0°	180.0°
N1	C2	C4	H6	60.0°	60.0°
N1	C2	C3	N2	5.8°	180.0°
H2	N1	C2	C3	82.3°	25.1°
H2	N1	C2	C4	40.5°	94.9°
H2	N1	C2	H3	158.5°	145.0°
C3	C2	C4	H3	117.5°	120.0°
C2	C3	O2	N2	178.9°	180.0°
C3	C2	C4	H4	56.0°	60.0°
C3	C2	C4	H5	176.1°	60.0°
C3	C2	C4	H6	63.9°	180.0°
C2	C3	N2	C5	178.4°	180.0°
C2	C3	N2	H7	1.6°	0.0°
C3	C2	N1	C1	97.7°	155.0°
C4	C2	C3	O2	62.0°	120.0°
C2	C4	H4	H5	120.0°	120.0°
C2	C4	H4	H6	120.0°	120.1°
C2	C4	H5	H6	120.0°	120.0°
C4	C2	N1	C1	139.5°	85.0°
C4	C2	C3	N2	117.0°	60.0°
H3	C2	C3	O2	55.5°	120.0°
H3	C2	C4	H4	61.5°	180.0°
H3	C2	C4	H5	58.5°	60.0°
H3	C2	C4	H6	178.5°	59.9°
H3	C2	N1	C1	21.5°	35.0°
H3	C2	C3	N2	125.5°	60.0°
O2	C3	N2	C5	2.7°	0.0°
O2	C3	N2	H7	177.3°	180.0°
H4	C4	H5	H6	120.0°	120.0°
C5	N2	H7	C3	180.0°	180.0°
N2	C5	C6	C7	119.2°	120.0°
N2	C5	C6	H8	119.5°	120.0°
N2	C5	C7	H8	122.3°	120.0°
N2	C5	C6	O3	34.0°	25.3°
N2	C5	C7	H9	180.0°	55.0°
N2	C5	C7	H10	60.0°	65.0°
N2	C5	C7	H11	60.0°	175.0°
N2	C5	C6	N3	148.4°	154.7°
H7	N2	C5	C6	82.9°	25.0°
H7	N2	C5	C7	36.4°	95.0°
H7	N2	C5	H8	158.2°	145.0°
C6	C5	C7	H8	121.3°	120.0°
C5	C6	O3	N3	177.5°	180.0°
C6	C5	C7	H9	63.6°	175.0°
C6	C5	C7	H10	176.4°	55.0°
C6	C5	C7	H11	56.4°	65.0°
C5	C6	N3	C8	0.5°	175.3°
C5	C6	N3	C12	179.1°	4.4°
C6	C5	N2	C3	97.1°	155.0°
C7	C5	C6	O3	85.1°	94.7°
C5	C7	H9	H10	120.0°	119.9°
C5	C7	H9	H11	120.0°	120.1°
C5	C7	H10	H11	120.0°	120.0°
C7	C5	N2	C3	143.5°	85.0°
C7	C5	C6	N3	92.4°	85.2°
H8	C5	C6	O3	153.5°	145.3°
H8	C5	C7	H9	57.7°	65.1°
H8	C5	C7	H10	62.3°	175.0°
H8	C5	C7	H11	177.7°	55.0°
H8	C5	N2	C3	21.8°	35.0°
H8	C5	C6	N3	28.9°	34.8°
O3	C6	N3	C8	177.0°	4.7°
O3	C6	N3	C12	3.3°	175.6°
H9	C7	H10	H11	120.0°	120.0°
C8	N3	C12	C6	179.7°	179.8°
N3	C8	C9	C10	117.7°	117.8°
N3	C8	C9	H12	123.1°	121.0°
N3	C8	C10	H12	115.0°	119.5°
N3	C8	C9	O4	41.1°	0.0°
N3	C8	C10	C11	37.5°	22.2°
N3	C8	C10	H13	156.3°	140.6°
N3	C8	C10	H14	81.2°	96.2°
C8	N3	C12	C11	12.4°	24.4°
C8	N3	C12	H17	106.5°	94.5°
C8	N3	C12	H18	131.3°	143.2°
N3	C8	C9	N4	140.0°	180.0°
C12	N3	C8	C9	107.2°	120.7°
C12	N3	C8	C10	15.4°	1.3°
C12	N3	C8	H12	130.0°	118.3°
N3	C12	C11	C10	35.8°	37.3°
N3	C12	C11	H17	118.9°	118.9°
N3	C12	C11	H18	118.9°	118.8°
N3	C12	C11	H15	83.0°	80.8°
N3	C12	C11	H16	154.6°	155.3°
N3	C12	H17	H18	123.2°	122.3°
C9	C8	C10	H12	119.2°	121.1°
C8	C9	O4	N4	178.8°	180.0°
C9	C8	C10	C11	88.3°	97.2°
C9	C8	C10	H13	30.5°	21.2°
C9	C8	C10	H14	153.0°	144.4°
C8	C9	N4	C13	179.9°	180.0°
C8	C9	N4	H19	0.1°	0.0°
C9	C8	N3	C6	72.4°	59.5°
C10	C8	C9	O4	76.5°	117.8°
C8	C10	C11	H13	118.7°	118.4°
C8	C10	C11	H14	118.8°	118.3°
C8	C10	H13	H14	123.6°	123.2°
C8	C10	C11	C12	45.6°	35.7°
C8	C10	C11	H15	73.2°	82.6°
C8	C10	C11	H16	164.4°	153.6°
C10	C8	N3	C6	164.9°	178.9°
C10	C8	C9	N4	102.3°	62.2°
H12	C8	C9	O4	164.3°	121.0°
H12	C8	C10	C11	152.6°	141.7°
H12	C8	C10	H13	88.7°	99.9°
H12	C8	C10	H14	33.8°	23.3°
H12	C8	N3	C6	50.4°	61.5°
H12	C8	C9	N4	16.9°	59.0°
O4	C9	N4	C13	1.0°	0.0°
O4	C9	N4	H19	178.9°	180.0°
C11	C10	H13	H14	123.6°	123.3°
C10	C11	C12	H15	118.8°	118.1°
C10	C11	C12	H16	118.8°	118.0°
C10	C11	H15	H16	123.4°	123.9°
C10	C11	C12	H17	83.1°	81.6°
C10	C11	C12	H18	154.7°	156.1°
H13	C10	C11	C12	164.4°	154.1°
H13	C10	C11	H15	45.6°	35.8°
H13	C10	C11	H16	76.8°	88.1°
H14	C10	C11	C12	73.1°	82.7°
H14	C10	C11	H15	168.1°	159.0°
H14	C10	C11	H16	45.7°	35.2°
C12	C11	H15	H16	123.5°	123.9°
C11	C12	H17	H18	123.2°	122.3°
C11	C12	N3	C6	167.3°	155.8°
H15	C11	C12	H17	158.1°	160.3°
H15	C11	C12	H18	35.9°	37.9°
H16	C11	C12	H17	35.7°	36.4°
H16	C11	C12	H18	86.5°	86.0°
H17	C12	N3	C6	73.8°	85.3°
H18	C12	N3	C6	48.4°	37.0°
C13	N4	H19	C9	180.0°	180.0°
N4	C13	C14	C15	121.7°	120.0°
N4	C13	C14	H20	120.0°	120.0°
N4	C13	C15	H20	119.2°	120.0°
N4	C13	C14	O5	34.9°	0.0°
N4	C13	C15	H21	180.0°	60.0°
N4	C13	C15	H22	60.0°	60.0°
N4	C13	C15	H23	60.0°	180.0°
N4	C13	C14	N5	145.9°	180.0°
H19	N4	C13	C14	111.8°	25.0°
H19	N4	C13	C15	10.0°	95.0°
H19	N4	C13	H20	128.7°	145.0°
C14	C13	C15	H20	118.3°	120.0°
C13	C14	O5	N5	179.1°	180.0°
C14	C13	C15	H21	57.6°	179.9°
C14	C13	C15	H22	177.6°	60.0°
C14	C13	C15	H23	62.4°	60.0°
C13	C14	N5	C16	179.9°	175.5°
C13	C14	N5	H24	0.1°	4.5°
C14	C13	N4	C9	68.2°	155.0°
C15	C13	C14	O5	86.8°	120.0°
C13	C15	H21	H22	120.0°	120.0°
C13	C15	H21	H23	120.0°	120.0°
C13	C15	H22	H23	120.0°	120.0°
C15	C13	C14	N5	92.4°	60.0°
C15	C13	N4	C9	170.0°	85.0°
H20	C13	C14	O5	155.0°	120.0°
H20	C13	C15	H21	60.8°	60.0°
H20	C13	C15	H22	59.2°	180.0°
H20	C13	C15	H23	179.3°	60.0°
H20	C13	C14	N5	25.9°	60.0°
H20	C13	N4	C9	51.3°	35.0°
O5	C14	N5	C16	0.9°	4.5°
O5	C14	N5	H24	179.0°	175.5°
H21	C15	H22	H23	119.9°	120.0°
C16	N5	H24	C14	180.0°	180.0°
N5	C16	C17	C24	179.8°	179.7°
N5	C16	C17	C18	179.8°	180.0°
N5	C16	C17	H25	0.2°	0.1°
N5	C16	C24	C23	179.9°	179.7°
N5	C16	C24	H28	0.1°	0.1°
H24	N5	C16	C17	174.2°	144.8°
H24	N5	C16	C24	5.9°	34.9°
C16	C17	C18	H25	180.0°	179.9°
C16	C17	C18	C22	0.1°	0.0°
C16	C17	C18	O6	179.8°	180.0°
C17	C16	C24	C23	0.0°	0.6°
C17	C16	C24	H28	180.0°	179.7°
C17	C16	N5	C14	5.8°	35.2°
C24	C16	C17	C18	0.1°	0.3°
C24	C16	C17	H25	179.9°	179.6°
C16	C24	C23	C22	0.1°	0.6°
C16	C24	C23	H28	180.0°	179.6°
C16	C24	C23	H27	179.9°	179.7°
C24	C16	N5	C14	174.1°	145.1°
C17	C18	C22	O6	179.9°	180.0°
C17	C18	O6	C19	179.9°	180.0°
C17	C18	C22	C21	180.0°	180.0°
C17	C18	C22	C23	0.0°	0.1°
H25	C17	C18	C22	179.9°	180.0°
H25	C17	C18	O6	0.2°	0.1°
C22	C18	O6	C19	0.0°	0.0°
C18	C22	C21	C20	0.1°	0.0°
C18	C22	C21	C23	180.0°	179.9°
C18	C22	C21	C25	180.0°	180.0°
C18	C22	C23	C24	0.1°	0.3°
C18	C22	C23	H27	179.9°	179.9°
C18	O6	C19	C20	0.1°	0.0°
C18	O6	C19	O7	179.8°	180.0°
O6	C18	C22	C21	0.1°	0.0°
O6	C18	C22	C23	179.9°	180.0°
C20	C19	O6	O7	179.9°	180.0°
C19	C20	C21	H26	180.0°	180.0°
C19	C20	C21	C22	0.1°	0.0°
C19	C20	C21	C25	180.0°	180.0°
O6	C19	C20	C21	0.0°	0.0°
O6	C19	C20	H26	180.0°	180.0°
O7	C19	C20	C21	179.9°	180.0°
O7	C19	C20	H26	0.1°	0.0°
C20	C21	C22	C25	179.9°	180.0°
C20	C21	C22	C23	179.9°	180.0°
C20	C21	C25	H29	180.0°	0.0°
C20	C21	C25	H30	60.0°	120.0°
C20	C21	C25	H31	60.0°	120.0°
H26	C20	C21	C22	179.9°	180.0°
H26	C20	C21	C25	0.0°	0.1°
C21	C22	C23	C24	179.9°	179.7°
C21	C22	C23	H27	0.1°	0.0°
C22	C21	C25	H29	0.1°	179.9°
C22	C21	C25	H30	120.1°	60.0°
C22	C21	C25	H31	120.0°	60.0°
C25	C21	C22	C23	0.0°	0.1°
C21	C25	H29	H30	120.0°	120.1°
C21	C25	H29	H31	120.0°	120.0°
C21	C25	H30	H31	120.0°	120.0°
C22	C23	C24	H27	180.0°	179.7°
C22	C23	C24	H28	179.9°	179.8°
H27	C23	C24	H28	0.1°	0.1°
H29	C25	H30	H31	120.0°	119.9°

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