PRD_000400

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.25Å
C1	O2	sing	1.34Å	1.25Å
C1	C2	sing	1.51Å	1.51Å
O2	H1	sing	0.97Å	0.95Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	C4	sing	1.51Å	1.49Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C4	O3	doub	1.21Å	1.23Å
N1	C5	sing	1.47Å	1.46Å
N1	H6	sing	0.97Å	1.00Å
C5	C6	sing	1.51Å	1.52Å
C5	C7	sing	1.53Å	1.53Å
C5	H7	sing	1.09Å	1.10Å
C6	O4	doub	1.21Å	1.23Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
N2	C8	sing	1.47Å	1.47Å
N2	C12	sing	1.47Å	1.47Å
C8	C9	sing	1.51Å	1.52Å
C8	C10	sing	1.54Å	1.53Å
C8	H11	sing	1.09Å	1.10Å
C9	O5	doub	1.21Å	1.23Å
C10	C11	sing	1.55Å	1.51Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C11	C12	sing	1.55Å	1.50Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
N3	C13	sing	1.47Å	1.45Å
N3	H18	sing	0.97Å	1.00Å
C13	C14	sing	1.51Å	1.51Å
C13	C15	sing	1.53Å	1.52Å
C13	H19	sing	1.09Å	1.10Å
C14	O6	doub	1.21Å	1.23Å
C15	H20	sing	1.09Å	1.10Å
C15	H21	sing	1.09Å	1.10Å
C15	H22	sing	1.09Å	1.10Å
N4	C16	sing	1.40Å	1.47Å
N4	H23	sing	0.97Å	1.00Å
C16	C17	doub	1.39Å	1.43Å	Aromatic
C16	C21	sing	1.39Å	1.44Å	Aromatic
C17	C18	sing	1.38Å	1.43Å	Aromatic
C17	H24	sing	1.08Å	1.08Å
C18	C19	doub	1.38Å	1.45Å	Aromatic
C18	H25	sing	1.08Å	1.08Å
C19	N5	sing	1.48Å	1.49Å
C19	C20	sing	1.38Å	1.43Å	Aromatic
N5	O7	sing	1.22Å	1.23Å
N5	O8	doub	1.22Å	1.24Å
C20	C21	doub	1.38Å	1.41Å	Aromatic
C20	H26	sing	1.08Å	1.08Å
C21	H27	sing	1.08Å	1.08Å
C4	N1	sing	1.35Å	1.33Å
C14	N4	sing	1.35Å	1.33Å
C6	N2	sing	1.35Å	1.34Å
C9	N3	sing	1.35Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	120.0°	120.0°
O1	C1	C2	119.6°	120.0°
O2	C1	C2	120.4°	120.1°
C1	O2	H1	109.5°	117.1°
C1	C2	C3	114.2°	109.5°
C1	C2	H2	108.3°	109.4°
C1	C2	H3	108.3°	109.5°
C3	C2	H2	108.3°	109.5°
C3	C2	H3	108.3°	109.5°
C2	C3	C4	112.1°	109.5°
C2	C3	H4	108.8°	109.5°
C2	C3	H5	108.8°	109.5°
H2	C2	H3	109.5°	109.5°
C4	C3	H4	108.8°	109.5°
C4	C3	H5	108.8°	109.4°
C3	C4	O3	123.0°	120.0°
C3	C4	N1	114.3°	120.0°
H4	C3	H5	109.4°	109.5°
O3	C4	N1	122.8°	120.0°
C5	N1	H6	119.4°	120.0°
N1	C5	C6	112.2°	109.5°
N1	C5	C7	110.2°	109.4°
N1	C5	H7	108.7°	109.5°
C5	N1	C4	121.2°	120.0°
H6	N1	C4	119.4°	120.0°
C6	C5	C7	110.0°	109.5°
C6	C5	H7	107.9°	109.5°
C5	C6	O4	120.6°	120.0°
C5	C6	N2	116.5°	120.0°
C7	C5	H7	107.9°	109.5°
C5	C7	H8	109.5°	109.5°
C5	C7	H9	109.5°	109.5°
C5	C7	H10	109.5°	109.5°
O4	C6	N2	122.1°	120.0°
H8	C7	H9	109.4°	109.4°
H8	C7	H10	109.5°	109.5°
H9	C7	H10	109.5°	109.4°
C8	N2	C12	111.3°	108.7°
N2	C8	C9	109.7°	109.9°
N2	C8	C10	103.6°	107.3°
N2	C8	H11	111.2°	109.9°
C8	N2	C6	122.2°	125.7°
N2	C12	C11	102.2°	104.7°
N2	C12	H16	111.2°	110.4°
N2	C12	H17	111.2°	110.3°
C12	N2	C6	126.5°	125.6°
C9	C8	C10	111.5°	109.9°
C9	C8	H11	110.4°	109.9°
C8	C9	O5	120.8°	120.0°
C8	C9	N3	116.0°	120.0°
C10	C8	H11	110.3°	110.0°
C8	C10	C11	104.4°	103.0°
C8	C10	H12	110.7°	110.7°
C8	C10	H13	110.7°	110.7°
O5	C9	N3	122.7°	120.0°
C11	C10	H12	110.7°	110.7°
C11	C10	H13	110.7°	110.7°
C10	C11	C12	103.5°	101.5°
C10	C11	H14	111.0°	111.0°
C10	C11	H15	110.9°	111.0°
H12	C10	H13	109.5°	110.8°
C12	C11	H14	111.0°	111.2°
C12	C11	H15	111.0°	110.9°
C11	C12	H16	111.3°	110.4°
C11	C12	H17	111.3°	110.4°
H14	C11	H15	109.5°	110.9°
H16	C12	H17	109.5°	110.5°
C13	N3	H18	119.7°	120.0°
N3	C13	C14	107.9°	109.4°
N3	C13	C15	110.3°	109.5°
N3	C13	H19	110.1°	109.5°
C13	N3	C9	120.7°	120.0°
H18	N3	C9	119.6°	120.0°
C14	C13	C15	110.2°	109.5°
C14	C13	H19	109.2°	109.5°
C13	C14	O6	120.0°	120.0°
C13	C14	N4	115.8°	120.0°
C15	C13	H19	109.1°	109.5°
C13	C15	H20	109.5°	109.5°
C13	C15	H21	109.5°	109.5°
C13	C15	H22	109.4°	109.5°
O6	C14	N4	123.7°	120.0°
H20	C15	H21	109.4°	109.5°
H20	C15	H22	109.5°	109.4°
H21	C15	H22	109.5°	109.5°
C16	N4	H23	117.5°	120.0°
N4	C16	C17	120.6°	120.1°
N4	C16	C21	118.8°	120.1°
C16	N4	C14	125.0°	120.0°
H23	N4	C14	117.5°	119.9°
C17	C16	C21	120.5°	119.8°
C16	C17	C18	119.2°	120.0°
C16	C17	H24	120.4°	120.0°
C16	C21	C20	121.0°	120.0°
C16	C21	H27	119.5°	120.0°
C18	C17	H24	120.4°	120.0°
C17	C18	C19	119.3°	120.1°
C17	C18	H25	120.3°	120.0°
C19	C18	H25	120.4°	120.0°
C18	C19	N5	121.6°	120.0°
C18	C19	C20	121.2°	120.2°
N5	C19	C20	117.2°	119.9°
C19	N5	O7	117.3°	119.9°
C19	N5	O8	119.5°	120.0°
C19	C20	C21	118.7°	120.0°
C19	C20	H26	120.6°	120.0°
O7	N5	O8	123.2°	120.0°
C21	C20	H26	120.6°	119.9°
C20	C21	H27	119.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	C2	179.9°	179.7°
O1	C1	O2	H1	0.0°	0.1°
O1	C1	C2	C3	97.7°	0.0°
O1	C1	C2	H2	22.9°	120.1°
O1	C1	C2	H3	141.5°	120.0°
O2	C1	C2	C3	82.4°	179.7°
O2	C1	C2	H2	157.0°	60.3°
O2	C1	C2	H3	38.4°	59.7°
C2	C1	O2	H1	179.9°	179.7°
C1	C2	C3	H2	120.7°	120.0°
C1	C2	C3	H3	120.7°	120.0°
C1	C2	H2	H3	117.8°	120.0°
C1	C2	C3	C4	178.9°	180.0°
C1	C2	C3	H4	58.5°	60.0°
C1	C2	C3	H5	60.6°	60.0°
C3	C2	H2	H3	117.9°	120.0°
C2	C3	C4	H4	120.4°	120.0°
C2	C3	C4	H5	120.4°	120.0°
C2	C3	H4	H5	118.8°	120.0°
C2	C3	C4	O3	39.2°	0.0°
C2	C3	C4	N1	140.8°	179.9°
H2	C2	C3	C4	60.4°	60.0°
H2	C2	C3	H4	179.2°	180.0°
H2	C2	C3	H5	60.0°	59.9°
H3	C2	C3	C4	58.2°	60.0°
H3	C2	C3	H4	62.2°	60.0°
H3	C2	C3	H5	178.6°	180.0°
C4	C3	H4	H5	118.8°	120.0°
C3	C4	O3	N1	180.0°	179.9°
C3	C4	N1	C5	178.9°	180.0°
C3	C4	N1	H6	1.1°	0.1°
H4	C3	C4	O3	81.2°	120.0°
H4	C3	C4	N1	98.8°	59.9°
H5	C3	C4	O3	159.6°	120.0°
H5	C3	C4	N1	20.4°	60.1°
O3	C4	N1	C5	1.1°	0.1°
O3	C4	N1	H6	178.9°	180.0°
C5	N1	H6	C4	180.0°	179.9°
N1	C5	C6	C7	123.0°	119.9°
N1	C5	C6	H7	119.7°	120.0°
N1	C5	C7	H7	118.5°	120.0°
N1	C5	C6	O4	89.9°	25.2°
N1	C5	C7	H8	180.0°	175.0°
N1	C5	C7	H9	60.0°	55.0°
N1	C5	C7	H10	60.0°	65.0°
N1	C5	C6	N2	99.8°	154.8°
H6	N1	C5	C6	9.4°	24.9°
H6	N1	C5	C7	113.5°	95.0°
H6	N1	C5	H7	128.5°	145.0°
C6	C5	C7	H7	117.4°	120.0°
C5	C6	O4	N2	169.8°	180.0°
C6	C5	C7	H8	55.9°	65.1°
C6	C5	C7	H9	175.9°	175.0°
C6	C5	C7	H10	64.2°	55.0°
C5	C6	N2	C8	177.5°	175.3°
C5	C6	N2	C12	0.3°	4.4°
C6	C5	N1	C4	170.7°	155.0°
C7	C5	C6	O4	33.1°	94.7°
C5	C7	H8	H9	120.0°	120.0°
C5	C7	H8	H10	120.1°	120.0°
C5	C7	H9	H10	120.0°	120.0°
C7	C5	N1	C4	66.5°	85.1°
C7	C5	C6	N2	137.2°	85.3°
H7	C5	C6	O4	150.4°	145.2°
H7	C5	C7	H8	61.5°	55.0°
H7	C5	C7	H9	58.5°	65.0°
H7	C5	C7	H10	178.5°	175.0°
H7	C5	N1	C4	51.5°	34.9°
H7	C5	C6	N2	19.9°	34.8°
O4	C6	N2	C8	7.3°	4.7°
O4	C6	N2	C12	169.8°	175.6°
H8	C7	H9	H10	120.0°	120.0°
C8	N2	C12	C6	177.4°	179.8°
N2	C8	C9	C10	114.1°	117.8°
N2	C8	C9	H11	122.9°	121.0°
N2	C8	C10	H11	119.1°	119.5°
N2	C8	C9	O5	54.3°	0.0°
N2	C8	C10	C11	21.3°	22.2°
N2	C8	C10	H12	140.5°	140.5°
N2	C8	C10	H13	97.9°	96.2°
C8	N2	C12	C11	24.9°	24.4°
C8	N2	C12	H16	94.0°	94.4°
C8	N2	C12	H17	143.7°	143.2°
N2	C8	C9	N3	118.2°	180.0°
C12	N2	C8	C9	121.4°	120.7°
C12	N2	C8	C10	2.2°	1.3°
C12	N2	C8	H11	116.2°	118.3°
N2	C12	C11	C10	37.3°	37.3°
N2	C12	C11	H16	118.8°	118.8°
N2	C12	C11	H17	118.8°	118.7°
N2	C12	C11	H14	81.8°	80.8°
N2	C12	C11	H15	156.3°	155.3°
N2	C12	H16	H17	123.3°	122.3°
C9	C8	C10	H11	123.1°	121.1°
C8	C9	O5	N3	172.0°	179.9°
C9	C8	C10	C11	96.5°	97.2°
C9	C8	C10	H12	22.7°	21.1°
C9	C8	C10	H13	144.3°	144.4°
C8	C9	N3	C13	179.0°	180.0°
C8	C9	N3	H18	1.0°	0.1°
C9	C8	N2	C6	56.2°	59.5°
C10	C8	C9	O5	59.8°	117.8°
C8	C10	C11	H12	119.2°	118.4°
C8	C10	C11	H13	119.2°	118.3°
C8	C10	H12	H13	122.3°	123.2°
C8	C10	C11	C12	36.8°	35.6°
C8	C10	C11	H14	82.2°	82.6°
C8	C10	C11	H15	155.9°	153.6°
C10	C8	N2	C6	175.3°	179.0°
C10	C8	C9	N3	127.7°	62.2°
H11	C8	C9	O5	177.2°	121.0°
H11	C8	C10	C11	140.4°	141.6°
H11	C8	C10	H12	100.4°	100.0°
H11	C8	C10	H13	21.2°	23.3°
H11	C8	N2	C6	66.2°	61.5°
H11	C8	C9	N3	4.7°	59.1°
O5	C9	N3	C13	8.6°	0.1°
O5	C9	N3	H18	171.4°	180.0°
C11	C10	H12	H13	122.3°	123.2°
C10	C11	C12	H14	119.0°	118.1°
C10	C11	C12	H15	119.0°	118.0°
C10	C11	H14	H15	122.8°	123.9°
C10	C11	C12	H16	81.5°	81.5°
C10	C11	C12	H17	156.1°	156.0°
H12	C10	C11	C12	156.0°	154.0°
H12	C10	C11	H14	37.0°	35.8°
H12	C10	C11	H15	84.9°	88.0°
H13	C10	C11	C12	82.4°	82.7°
H13	C10	C11	H14	158.6°	159.1°
H13	C10	C11	H15	36.7°	35.3°
C12	C11	H14	H15	122.8°	123.9°
C11	C12	H16	H17	123.4°	122.4°
C11	C12	N2	C6	152.6°	155.8°
H14	C11	C12	H16	159.4°	160.4°
H14	C11	C12	H17	37.1°	37.9°
H15	C11	C12	H16	37.5°	36.5°
H15	C11	C12	H17	84.9°	86.0°
H16	C12	N2	C6	88.6°	85.3°
H17	C12	N2	C6	33.7°	37.0°
C13	N3	H18	C9	180.0°	179.9°
N3	C13	C14	C15	120.6°	120.0°
N3	C13	C14	H19	119.6°	120.0°
N3	C13	C15	H19	121.0°	120.0°
N3	C13	C14	O6	34.9°	0.0°
N3	C13	C15	H20	180.0°	60.0°
N3	C13	C15	H21	60.0°	60.0°
N3	C13	C15	H22	60.0°	180.0°
N3	C13	C14	N4	138.3°	180.0°
H18	N3	C13	C14	93.6°	25.0°
H18	N3	C13	C15	26.8°	94.9°
H18	N3	C13	H19	147.3°	145.0°
C14	C13	C15	H19	119.9°	120.0°
C13	C14	O6	N4	172.6°	179.9°
C14	C13	C15	H20	60.9°	180.0°
C14	C13	C15	H21	179.1°	59.9°
C14	C13	C15	H22	59.1°	60.1°
C13	C14	N4	C16	170.6°	175.4°
C13	C14	N4	H23	9.4°	4.5°
C14	C13	N3	C9	86.4°	155.1°
C15	C13	C14	O6	85.7°	120.0°
C13	C15	H20	H21	120.0°	120.0°
C13	C15	H20	H22	120.0°	120.0°
C13	C15	H21	H22	120.0°	120.0°
C15	C13	C14	N4	101.2°	60.1°
C15	C13	N3	C9	153.1°	85.0°
H19	C13	C14	O6	154.5°	120.0°
H19	C13	C15	H20	59.0°	60.0°
H19	C13	C15	H21	61.0°	179.9°
H19	C13	C15	H22	179.0°	59.9°
H19	C13	C14	N4	18.7°	60.0°
H19	C13	N3	C9	32.7°	35.1°
O6	C14	N4	C16	16.5°	4.6°
O6	C14	N4	H23	163.5°	175.4°
H20	C15	H21	H22	120.0°	120.0°
C16	N4	H23	C14	180.0°	180.0°
N4	C16	C17	C21	177.8°	179.7°
N4	C16	C17	C18	177.9°	180.0°
N4	C16	C17	H24	2.1°	0.0°
N4	C16	C21	C20	178.0°	179.8°
N4	C16	C21	H27	2.0°	0.0°
H23	N4	C16	C17	27.1°	144.9°
H23	N4	C16	C21	150.7°	34.8°
C16	C17	C18	H24	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	H25	179.9°	180.0°
C17	C16	C21	C20	0.1°	0.5°
C17	C16	C21	H27	179.8°	179.7°
C17	C16	N4	C14	152.9°	35.1°
C21	C16	C17	C18	0.1°	0.3°
C21	C16	C17	H24	179.9°	179.7°
C16	C21	C20	C19	0.1°	0.5°
C16	C21	C20	H27	180.0°	179.8°
C16	C21	C20	H26	179.9°	179.7°
C21	C16	N4	C14	29.2°	145.2°
C17	C18	C19	H25	180.0°	179.9°
C17	C18	C19	N5	178.9°	180.0°
C17	C18	C19	C20	0.2°	0.1°
H24	C17	C18	C19	179.9°	180.0°
H24	C17	C18	H25	0.1°	0.0°
C18	C19	N5	C20	179.1°	179.9°
C18	C19	N5	O7	21.1°	0.0°
C18	C19	N5	O8	161.7°	180.0°
C18	C19	C20	C21	0.1°	0.2°
C18	C19	C20	H26	179.9°	180.0°
H25	C18	C19	N5	1.2°	0.1°
H25	C18	C19	C20	179.8°	180.0°
C19	N5	O7	O8	177.1°	180.0°
N5	C19	C20	C21	179.0°	179.8°
N5	C19	C20	H26	1.0°	0.1°
C20	C19	N5	O7	158.0°	180.0°
C20	C19	N5	O8	19.2°	0.0°
C19	C20	C21	H26	180.0°	179.9°
C19	C20	C21	H27	179.9°	179.7°
H26	C20	C21	H27	0.1°	0.1°

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