PRD_002314

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.46Å	1.45Å
N1	H1	sing	0.97Å	1.00Å
C1	C2	sing	1.51Å	1.54Å
C1	C3	sing	1.53Å	1.56Å
C1	H2	sing	1.09Å	1.10Å
C2	O1	doub	1.21Å	1.24Å
C3	C4	sing	1.53Å	1.56Å
C3	C5	sing	1.53Å	1.56Å
C3	H3	sing	1.09Å	1.10Å
C4	C6	sing	1.53Å	1.58Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
N2	C7	sing	1.48Å	1.48Å
N2	H12	sing	0.97Å	1.00Å
C7	C8	sing	1.51Å	1.53Å
C7	C9	sing	1.53Å	1.56Å
C7	H13	sing	1.09Å	1.10Å
C8	O2	doub	1.21Å	1.24Å
C9	C10	sing	1.51Å	1.50Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C10	O3	doub	1.21Å	1.24Å
C10	N3	sing	1.35Å	1.34Å
N3	H16	sing	0.97Å	1.00Å
N3	H17	sing	0.97Å	1.00Å
N4	C11	sing	1.48Å	1.45Å
N4	H18	sing	0.97Å	1.00Å
C11	C12	sing	1.51Å	1.53Å
C11	C13	sing	1.53Å	1.54Å
C11	H19	sing	1.09Å	1.10Å
C12	O4	doub	1.21Å	1.24Å
C13	C14	sing	1.51Å	1.52Å
C13	H20	sing	1.09Å	1.10Å
C13	H21	sing	1.09Å	1.10Å
C14	O5	doub	1.21Å	1.25Å
C14	N5	sing	1.35Å	1.32Å
N5	H22	sing	0.97Å	1.00Å
N5	H23	sing	0.97Å	1.00Å
N6	C15	sing	1.48Å	1.47Å
N6	H24	sing	0.97Å	1.00Å
C15	C16	sing	1.51Å	1.55Å
C15	C17	sing	1.53Å	1.53Å
C15	H25	sing	1.09Å	1.10Å
C16	O6	doub	1.21Å	1.22Å
C17	C18	sing	1.51Å	1.51Å
C17	H26	sing	1.09Å	1.10Å
C17	H27	sing	1.09Å	1.10Å
C18	O7	doub	1.21Å	1.23Å
C18	N7	sing	1.35Å	1.34Å
N7	H28	sing	0.97Å	1.00Å
N7	H29	sing	0.97Å	1.00Å
N8	C19	sing	1.48Å	1.52Å
N8	H30	sing	0.97Å	1.00Å
C19	C20	sing	1.53Å	1.51Å
C19	H31	sing	1.09Å	1.10Å
C19	H32	sing	1.09Å	1.10Å
C20	C21	sing	1.53Å	1.53Å
C20	H33	sing	1.09Å	1.10Å
C20	H34	sing	1.09Å	1.10Å
C21	C22	sing	1.51Å	1.51Å
C21	H35	sing	1.09Å	1.10Å
C21	H36	sing	1.09Å	1.10Å
C22	O8	doub	1.21Å	1.24Å
N1	C22	sing	1.35Å	1.36Å
C2	N2	sing	1.36Å	1.34Å
C8	N4	sing	1.37Å	1.37Å
C12	N6	sing	1.36Å	1.35Å
C16	N8	sing	1.37Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	H1	120.4°	119.9°
N1	C1	C2	108.9°	109.6°
N1	C1	C3	112.7°	109.5°
N1	C1	H2	108.8°	109.4°
C1	N1	C22	119.1°	120.2°
H1	N1	C22	120.5°	119.9°
C2	C1	C3	110.9°	109.5°
C2	C1	H2	107.8°	109.4°
C1	C2	O1	120.6°	120.6°
C1	C2	N2	115.5°	118.9°
C3	C1	H2	107.5°	109.4°
C1	C3	C4	111.2°	109.4°
C1	C3	C5	110.9°	109.5°
C1	C3	H3	107.2°	109.5°
O1	C2	N2	123.8°	120.6°
C4	C3	C5	112.8°	109.4°
C4	C3	H3	107.2°	109.5°
C3	C4	C6	114.0°	109.4°
C3	C4	H4	108.3°	109.5°
C3	C4	H5	108.3°	109.5°
C5	C3	H3	107.2°	109.5°
C3	C5	H6	109.5°	109.5°
C3	C5	H7	109.5°	109.5°
C3	C5	H8	109.5°	109.5°
C6	C4	H4	108.3°	109.5°
C6	C4	H5	108.3°	109.5°
C4	C6	H9	109.5°	109.4°
C4	C6	H10	109.5°	109.5°
C4	C6	H11	109.5°	109.5°
H4	C4	H5	109.5°	109.5°
H6	C5	H7	109.4°	109.5°
H6	C5	H8	109.5°	109.4°
H7	C5	H8	109.5°	109.5°
H9	C6	H10	109.4°	109.5°
H9	C6	H11	109.5°	109.5°
H10	C6	H11	109.5°	109.5°
C7	N2	H12	119.2°	121.9°
N2	C7	C8	112.2°	108.9°
N2	C7	C9	111.8°	109.6°
N2	C7	H13	107.5°	109.6°
C7	N2	C2	121.6°	116.2°
H12	N2	C2	119.2°	121.9°
C8	C7	C9	111.5°	109.6°
C8	C7	H13	106.9°	109.5°
C7	C8	O2	120.1°	120.7°
C7	C8	N4	116.7°	118.7°
C9	C7	H13	106.6°	109.7°
C7	C9	C10	110.8°	109.5°
C7	C9	H14	109.2°	109.5°
C7	C9	H15	109.1°	109.4°
O2	C8	N4	123.1°	120.7°
C10	C9	H14	109.1°	109.5°
C10	C9	H15	109.2°	109.5°
C9	C10	O3	120.4°	120.0°
C9	C10	N3	116.5°	120.0°
H14	C9	H15	109.4°	109.4°
O3	C10	N3	123.0°	120.0°
C10	N3	H16	120.0°	120.0°
C10	N3	H17	120.0°	120.0°
H16	N3	H17	120.0°	120.0°
C11	N4	H18	118.6°	122.7°
N4	C11	C12	111.0°	108.5°
N4	C11	C13	111.5°	109.6°
N4	C11	H19	108.3°	109.7°
C11	N4	C8	122.8°	114.7°
H18	N4	C8	118.6°	122.6°
C12	C11	C13	111.4°	109.6°
C12	C11	H19	107.3°	109.6°
C11	C12	O4	119.7°	120.5°
C11	C12	N6	116.8°	119.1°
C13	C11	H19	107.2°	109.8°
C11	C13	C14	114.0°	109.5°
C11	C13	H20	108.3°	109.5°
C11	C13	H21	108.4°	109.5°
O4	C12	N6	123.4°	120.4°
C14	C13	H20	108.3°	109.5°
C14	C13	H21	108.3°	109.4°
C13	C14	O5	122.5°	120.0°
C13	C14	N5	116.4°	120.0°
H20	C13	H21	109.4°	109.4°
O5	C14	N5	121.1°	120.0°
C14	N5	H22	120.0°	120.0°
C14	N5	H23	120.0°	120.0°
H22	N5	H23	120.0°	120.0°
C15	N6	H24	118.7°	121.9°
N6	C15	C16	112.9°	108.8°
N6	C15	C17	110.5°	109.6°
N6	C15	H25	109.0°	109.6°
C15	N6	C12	122.7°	116.2°
H24	N6	C12	118.6°	121.9°
C16	C15	C17	108.2°	109.6°
C16	C15	H25	108.0°	109.6°
C15	C16	O6	117.6°	120.7°
C15	C16	N8	117.1°	118.6°
C17	C15	H25	108.2°	109.7°
C15	C17	C18	112.4°	109.5°
C15	C17	H26	108.7°	109.5°
C15	C17	H27	108.8°	109.5°
O6	C16	N8	125.2°	120.7°
C18	C17	H26	108.8°	109.5°
C18	C17	H27	108.8°	109.5°
C17	C18	O7	120.4°	119.9°
C17	C18	N7	116.2°	120.0°
H26	C17	H27	109.4°	109.4°
O7	C18	N7	123.4°	120.0°
C18	N7	H28	120.0°	119.9°
C18	N7	H29	120.0°	120.0°
H28	N7	H29	120.0°	120.0°
C19	N8	H30	121.4°	122.8°
N8	C19	C20	112.4°	108.5°
N8	C19	H31	108.7°	109.7°
N8	C19	H32	108.7°	109.6°
C19	N8	C16	117.2°	114.6°
H30	N8	C16	121.4°	122.7°
C20	C19	H31	108.7°	109.6°
C20	C19	H32	108.7°	109.6°
C19	C20	C21	114.3°	109.5°
C19	C20	H33	108.2°	109.5°
C19	C20	H34	108.3°	109.5°
H31	C19	H32	109.5°	109.8°
C21	C20	H33	108.2°	109.5°
C21	C20	H34	108.3°	109.4°
C20	C21	C22	114.3°	109.6°
C20	C21	H35	108.3°	109.5°
C20	C21	H36	108.2°	109.5°
H33	C20	H34	109.5°	109.4°
C22	C21	H35	108.2°	109.5°
C22	C21	H36	108.2°	109.3°
C21	C22	O8	121.6°	120.0°
C21	C22	N1	114.5°	120.0°
H35	C21	H36	109.5°	109.5°
O8	C22	N1	124.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	H1	C22	180.0°	179.7°
N1	C1	C2	C3	124.6°	120.1°
N1	C1	C2	H2	118.0°	120.0°
N1	C1	C3	H2	120.0°	119.9°
N1	C1	C2	O1	6.8°	20.3°
N1	C1	C3	C4	64.9°	59.0°
N1	C1	C3	C5	61.5°	60.9°
N1	C1	C3	H3	178.2°	179.0°
C1	N1	C22	C21	175.9°	179.3°
C1	N1	C22	O8	2.3°	0.9°
N1	C1	C2	N2	175.3°	159.8°
H1	N1	C1	C2	110.8°	138.7°
H1	N1	C1	C3	12.7°	101.2°
H1	N1	C1	H2	131.9°	18.7°
H1	N1	C22	C21	4.1°	0.4°
H1	N1	C22	O8	177.7°	179.4°
C2	C1	C3	H2	117.6°	119.9°
C1	C2	O1	N2	177.7°	179.9°
C2	C1	C3	C4	57.5°	61.2°
C2	C1	C3	C5	176.0°	178.9°
C2	C1	C3	H3	59.3°	58.8°
C1	C2	N2	C7	179.9°	179.4°
C1	C2	N2	H12	0.1°	0.7°
C2	C1	N1	C22	69.2°	41.6°
C3	C1	C2	O1	117.8°	140.4°
C1	C3	C4	C5	125.4°	120.0°
C1	C3	C4	H3	116.8°	120.0°
C1	C3	C5	H3	116.7°	120.1°
C1	C3	C4	C6	166.3°	175.0°
C1	C3	C4	H4	73.0°	65.0°
C1	C3	C4	H5	45.6°	55.1°
C1	C3	C5	H6	180.0°	174.4°
C1	C3	C5	H7	60.0°	54.4°
C1	C3	C5	H8	60.0°	65.6°
C3	C1	N1	C22	167.3°	78.5°
C3	C1	C2	N2	60.1°	39.7°
H2	C1	C2	O1	124.8°	99.7°
H2	C1	C3	C4	175.2°	178.9°
H2	C1	C3	C5	58.4°	59.0°
H2	C1	C3	H3	58.3°	61.1°
H2	C1	N1	C22	48.1°	161.6°
H2	C1	C2	N2	57.4°	80.2°
O1	C2	N2	C7	2.1°	0.5°
O1	C2	N2	H12	177.9°	179.4°
C4	C3	C5	H3	117.8°	120.0°
C3	C4	C6	H4	120.7°	120.0°
C3	C4	C6	H5	120.7°	120.0°
C3	C4	H4	H5	117.9°	120.0°
C4	C3	C5	H6	54.5°	65.7°
C4	C3	C5	H7	174.4°	174.4°
C4	C3	C5	H8	65.6°	54.3°
C3	C4	C6	H9	180.0°	180.0°
C3	C4	C6	H10	60.0°	60.0°
C3	C4	C6	H11	60.0°	60.0°
C5	C3	C4	C6	68.3°	65.0°
C5	C3	C4	H4	52.4°	54.9°
C5	C3	C4	H5	171.0°	175.0°
C3	C5	H6	H7	120.0°	120.0°
C3	C5	H6	H8	120.0°	120.0°
C3	C5	H7	H8	120.0°	120.1°
H3	C3	C4	C6	49.5°	55.0°
H3	C3	C4	H4	170.1°	174.9°
H3	C3	C4	H5	71.2°	65.0°
H3	C3	C5	H6	63.3°	54.3°
H3	C3	C5	H7	56.7°	65.7°
H3	C3	C5	H8	176.7°	174.3°
C6	C4	H4	H5	117.9°	120.0°
C4	C6	H9	H10	120.0°	120.0°
C4	C6	H9	H11	120.0°	120.0°
C4	C6	H10	H11	120.0°	120.0°
H4	C4	C6	H9	59.4°	60.0°
H4	C4	C6	H10	179.3°	180.0°
H4	C4	C6	H11	60.7°	59.9°
H5	C4	C6	H9	59.3°	60.0°
H5	C4	C6	H10	60.7°	60.0°
H5	C4	C6	H11	179.3°	180.0°
H6	C5	H7	H8	120.0°	120.0°
H9	C6	H10	H11	120.0°	120.1°
C7	N2	H12	C2	180.0°	179.9°
N2	C7	C8	C9	126.3°	119.8°
N2	C7	C8	H13	117.6°	119.8°
N2	C7	C9	H13	117.2°	120.3°
N2	C7	C8	O2	154.4°	0.8°
N2	C7	C9	C10	77.2°	65.0°
N2	C7	C9	H14	43.0°	55.1°
N2	C7	C9	H15	162.6°	175.0°
N2	C7	C8	N4	26.9°	179.3°
H12	N2	C7	C8	121.8°	100.4°
H12	N2	C7	C9	112.1°	19.4°
H12	N2	C7	H13	4.6°	139.8°
C8	C7	C9	H13	116.3°	120.3°
C7	C8	O2	N4	178.7°	179.9°
C8	C7	C9	C10	156.3°	175.6°
C8	C7	C9	H14	83.5°	64.3°
C8	C7	C9	H15	36.1°	55.6°
C7	C8	N4	C11	176.5°	179.8°
C7	C8	N4	H18	3.5°	0.1°
C8	C7	N2	C2	58.2°	79.5°
C9	C7	C8	O2	28.1°	120.7°
C7	C9	C10	H14	120.2°	120.0°
C7	C9	C10	H15	120.2°	120.0°
C7	C9	H14	H15	119.4°	119.9°
C7	C9	C10	O3	42.2°	0.0°
C7	C9	C10	N3	139.7°	180.0°
C9	C7	N2	C2	67.9°	160.7°
C9	C7	C8	N4	153.1°	59.4°
H13	C7	C8	O2	88.0°	119.0°
H13	C7	C9	C10	40.0°	55.3°
H13	C7	C9	H14	160.2°	175.4°
H13	C7	C9	H15	80.2°	64.7°
H13	C7	N2	C2	175.4°	40.3°
H13	C7	C8	N4	90.7°	60.9°
O2	C8	N4	C11	2.2°	0.1°
O2	C8	N4	H18	177.8°	179.9°
C10	C9	H14	H15	119.4°	120.0°
C9	C10	O3	N3	178.0°	180.0°
C9	C10	N3	H16	178.1°	0.0°
C9	C10	N3	H17	2.0°	180.0°
H14	C9	C10	O3	162.4°	120.1°
H14	C9	C10	N3	19.5°	60.0°
H15	C9	C10	O3	78.0°	120.0°
H15	C9	C10	N3	100.1°	60.0°
O3	C10	N3	H16	0.0°	180.0°
O3	C10	N3	H17	180.0°	0.0°
C10	N3	H16	H17	179.9°	180.0°
C11	N4	H18	C8	180.0°	180.0°
N4	C11	C12	C13	124.9°	119.6°
N4	C11	C12	H19	118.1°	119.7°
N4	C11	C13	H19	118.3°	120.5°
N4	C11	C12	O4	155.0°	23.7°
N4	C11	C13	C14	158.6°	60.8°
N4	C11	C13	H20	37.9°	59.3°
N4	C11	C13	H21	80.8°	179.3°
N4	C11	C12	N6	27.1°	156.3°
H18	N4	C11	C12	117.5°	110.2°
H18	N4	C11	C13	117.6°	130.1°
H18	N4	C11	H19	0.0°	9.5°
C12	C11	C13	H19	117.1°	120.5°
C11	C12	O4	N6	177.8°	180.0°
C12	C11	C13	C14	76.8°	179.7°
C12	C11	C13	H20	162.5°	59.6°
C12	C11	C13	H21	43.9°	60.3°
C11	C12	N6	C15	179.9°	180.0°
C11	C12	N6	H24	0.1°	0.0°
C12	C11	N4	C8	62.5°	69.8°
C13	C11	C12	O4	30.1°	143.3°
C11	C13	C14	H20	120.7°	120.1°
C11	C13	C14	H21	120.7°	120.0°
C11	C13	H20	H21	118.0°	120.0°
C11	C13	C14	O5	31.0°	0.1°
C11	C13	C14	N5	146.2°	180.0°
C13	C11	N4	C8	62.4°	49.9°
C13	C11	C12	N6	152.0°	36.7°
H19	C11	C12	O4	87.0°	96.1°
H19	C11	C13	C14	40.3°	59.7°
H19	C11	C13	H20	80.4°	179.8°
H19	C11	C13	H21	160.9°	60.2°
H19	C11	N4	C8	180.0°	170.5°
H19	C11	C12	N6	91.0°	83.9°
O4	C12	N6	C15	2.1°	0.1°
O4	C12	N6	H24	177.9°	179.9°
C14	C13	H20	H21	117.9°	120.0°
C13	C14	O5	N5	177.1°	179.9°
C13	C14	N5	H22	177.3°	0.1°
C13	C14	N5	H23	2.7°	180.0°
H20	C13	C14	O5	89.7°	120.0°
H20	C13	C14	N5	93.1°	59.9°
H21	C13	C14	O5	151.7°	120.1°
H21	C13	C14	N5	25.5°	60.0°
O5	C14	N5	H22	0.0°	180.0°
O5	C14	N5	H23	180.0°	0.1°
C14	N5	H22	H23	180.0°	179.9°
C15	N6	H24	C12	180.0°	180.0°
N6	C15	C16	C17	122.6°	119.8°
N6	C15	C16	H25	120.5°	119.8°
N6	C15	C17	H25	119.2°	120.4°
N6	C15	C16	O6	175.8°	71.0°
N6	C15	C17	C18	61.3°	65.0°
N6	C15	C17	H26	59.2°	55.0°
N6	C15	C17	H27	178.3°	175.0°
N6	C15	C16	N8	7.7°	109.0°
H24	N6	C15	C16	65.0°	89.1°
H24	N6	C15	C17	56.3°	30.7°
H24	N6	C15	H25	175.0°	151.1°
C16	C15	C17	H25	116.7°	120.3°
C15	C16	O6	N8	176.2°	180.0°
C16	C15	C17	C18	174.7°	175.7°
C16	C15	C17	H26	64.9°	64.3°
C16	C15	C17	H27	54.2°	55.7°
C15	C16	N8	C19	173.0°	179.7°
C15	C16	N8	H30	7.0°	0.3°
C16	C15	N6	C12	115.0°	90.9°
C17	C15	C16	O6	61.5°	48.9°
C15	C17	C18	H26	120.4°	120.0°
C15	C17	C18	H27	120.5°	120.1°
C15	C17	H26	H27	118.7°	120.0°
C15	C17	C18	O7	46.7°	0.1°
C15	C17	C18	N7	132.9°	180.0°
C17	C15	N6	C12	123.6°	149.3°
C17	C15	C16	N8	115.0°	131.2°
H25	C15	C16	O6	55.3°	169.2°
H25	C15	C17	C18	57.9°	55.4°
H25	C15	C17	H26	178.4°	175.4°
H25	C15	C17	H27	62.5°	64.6°
H25	C15	N6	C12	4.9°	28.9°
H25	C15	C16	N8	128.2°	10.8°
O6	C16	N8	C19	3.2°	0.3°
O6	C16	N8	H30	176.8°	179.7°
C18	C17	H26	H27	118.7°	120.0°
C17	C18	O7	N7	179.6°	179.9°
C17	C18	N7	H28	179.6°	0.0°
C17	C18	N7	H29	0.4°	179.9°
H26	C17	C18	O7	167.1°	120.0°
H26	C17	C18	N7	12.5°	60.0°
H27	C17	C18	O7	73.8°	120.0°
H27	C17	C18	N7	106.6°	59.9°
O7	C18	N7	H28	0.0°	180.0°
O7	C18	N7	H29	180.0°	0.0°
C18	N7	H28	H29	180.0°	180.0°
C19	N8	H30	C16	180.0°	180.0°
N8	C19	C20	H31	120.4°	119.8°
N8	C19	C20	H32	120.4°	119.6°
N8	C19	H31	H32	118.6°	120.5°
N8	C19	C20	C21	58.5°	134.5°
N8	C19	C20	H33	62.2°	14.4°
N8	C19	C20	H34	179.3°	105.5°
H30	N8	C19	C20	22.3°	5.8°
H30	N8	C19	H31	98.1°	114.0°
H30	N8	C19	H32	142.7°	125.4°
C20	C19	H31	H32	118.7°	120.5°
C19	C20	C21	H33	120.7°	120.1°
C19	C20	C21	H34	120.7°	120.0°
C19	C20	H33	H34	117.8°	120.0°
C19	C20	C21	C22	84.9°	70.9°
C19	C20	C21	H35	154.4°	169.0°
C19	C20	C21	H36	35.8°	49.0°
C20	C19	N8	C16	157.6°	174.2°
H31	C19	C20	C21	178.9°	105.7°
H31	C19	C20	H33	58.2°	134.2°
H31	C19	C20	H34	60.3°	14.2°
H31	C19	N8	C16	81.9°	66.0°
H32	C19	C20	C21	61.9°	14.9°
H32	C19	C20	H33	177.4°	105.2°
H32	C19	C20	H34	58.8°	134.9°
H32	C19	N8	C16	37.2°	54.6°
C21	C20	H33	H34	117.8°	119.9°
C20	C21	C22	H35	120.7°	120.1°
C20	C21	C22	H36	120.7°	120.0°
C20	C21	H35	H36	117.8°	120.0°
C20	C21	C22	O8	1.7°	33.6°
C20	C21	C22	N1	176.5°	146.2°
H33	C20	C21	C22	35.8°	49.2°
H33	C20	C21	H35	84.9°	70.9°
H33	C20	C21	H36	156.5°	169.1°
H34	C20	C21	C22	154.4°	169.1°
H34	C20	C21	H35	33.7°	49.0°
H34	C20	C21	H36	84.9°	71.0°
C22	C21	H35	H36	117.8°	119.9°
C21	C22	O8	N1	178.1°	179.8°
H35	C21	C22	O8	122.5°	153.7°
H35	C21	C22	N1	55.8°	26.1°
H36	C21	C22	O8	119.0°	86.3°
H36	C21	C22	N1	62.8°	93.9°

Release date:	2019-04-17
Last modified:	2023-11-03
Processing site:	PDBE