PRD_002460

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.18Å
C1	C2	sing	1.51Å	1.52Å
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	1.51Å
C3	C5	sing	1.53Å	1.52Å
C3	H5	sing	1.09Å	1.10Å
C4	O2	doub	1.21Å	1.19Å
C5	C6	sing	1.53Å	1.52Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	C7	sing	1.53Å	1.53Å
C6	C8	sing	1.53Å	1.53Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
N2	C9	sing	1.47Å	1.43Å
N2	H15	sing	0.97Å	1.00Å
C9	C10	sing	1.51Å	1.52Å
C9	C11	sing	1.53Å	1.53Å
C9	H16	sing	1.09Å	1.10Å
C10	O3	doub	1.21Å	1.19Å
C11	C12	sing	1.53Å	1.54Å
C11	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å
C12	C13	sing	1.53Å	1.54Å
C12	C14	sing	1.53Å	1.52Å
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
C14	H23	sing	1.09Å	1.10Å
C14	H24	sing	1.09Å	1.10Å
C14	H25	sing	1.09Å	1.10Å
N3	C15	sing	1.47Å	1.45Å
N3	H26	sing	0.97Å	1.00Å
C15	C16	sing	1.53Å	1.53Å
C15	C17	sing	1.53Å	1.55Å
C15	H27	sing	1.09Å	1.10Å
C16	O4	sing	1.43Å	1.23Å
C16	O5	sing	1.43Å	26.97Å
C16	H28	sing	1.09Å	1.10Å
C17	C18	sing	1.53Å	1.51Å
C17	H29	sing	1.09Å	1.10Å
C17	H30	sing	1.09Å	1.10Å
C18	C19	sing	1.53Å	1.53Å
C18	H31	sing	1.09Å	1.10Å
C18	H32	sing	1.09Å	1.10Å
C19	C20	sing	1.53Å	1.52Å
C19	H33	sing	1.09Å	1.10Å
C19	H34	sing	1.09Å	1.10Å
C20	H35	sing	1.09Å	1.10Å
C20	H36	sing	1.09Å	1.10Å
C20	H37	sing	1.09Å	1.10Å
O4	H38	sing	0.97Å	0.95Å
O5	H39	sing	0.97Å	0.00Å
C1	N1	sing	1.35Å	1.45Å
C4	N2	sing	1.35Å	1.43Å
C10	N3	sing	1.35Å	1.42Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	119.4°	120.0°
O1	C1	N1	121.7°	120.0°
C1	C2	H1	109.5°	109.5°
C1	C2	H2	109.4°	109.5°
C1	C2	H3	109.5°	109.5°
C2	C1	N1	118.9°	120.0°
H1	C2	H2	109.5°	109.5°
H1	C2	H3	109.5°	109.4°
H2	C2	H3	109.5°	109.5°
C3	N1	H4	117.2°	120.1°
N1	C3	C4	105.9°	109.5°
N1	C3	C5	113.4°	109.5°
N1	C3	H5	111.1°	109.4°
C3	N1	C1	125.5°	120.0°
H4	N1	C1	117.2°	119.9°
C4	C3	C5	105.8°	109.5°
C4	C3	H5	110.3°	109.5°
C3	C4	O2	121.1°	120.0°
C3	C4	N2	117.3°	120.0°
C5	C3	H5	110.1°	109.5°
C3	C5	C6	113.8°	109.5°
C3	C5	H6	108.4°	109.5°
C3	C5	H7	108.4°	109.4°
O2	C4	N2	121.6°	120.0°
C6	C5	H6	108.4°	109.5°
C6	C5	H7	108.4°	109.4°
C5	C6	C7	109.7°	109.5°
C5	C6	C8	109.5°	109.5°
C5	C6	H8	108.3°	109.4°
H6	C5	H7	109.5°	109.5°
C7	C6	C8	113.0°	109.5°
C7	C6	H8	108.1°	109.5°
C6	C7	H9	109.5°	109.5°
C6	C7	H10	109.5°	109.5°
C6	C7	H11	109.5°	109.5°
C8	C6	H8	108.2°	109.5°
C6	C8	H12	109.5°	109.5°
C6	C8	H13	109.5°	109.4°
C6	C8	H14	109.5°	109.4°
H9	C7	H10	109.5°	109.4°
H9	C7	H11	109.5°	109.5°
H10	C7	H11	109.4°	109.4°
H12	C8	H13	109.5°	109.5°
H12	C8	H14	109.4°	109.5°
H13	C8	H14	109.5°	109.5°
C9	N2	H15	119.1°	120.0°
N2	C9	C10	105.3°	109.4°
N2	C9	C11	107.5°	109.5°
N2	C9	H16	110.8°	109.5°
C9	N2	C4	121.8°	120.0°
H15	N2	C4	119.1°	120.0°
C10	C9	C11	114.1°	109.5°
C10	C9	H16	109.6°	109.5°
C9	C10	O3	121.8°	120.0°
C9	C10	N3	116.9°	120.0°
C11	C9	H16	109.5°	109.5°
C9	C11	C12	110.9°	109.5°
C9	C11	H17	109.1°	109.5°
C9	C11	H18	109.1°	109.5°
O3	C10	N3	121.4°	120.0°
C12	C11	H17	109.1°	109.4°
C12	C11	H18	109.1°	109.5°
C11	C12	C13	111.1°	109.5°
C11	C12	C14	110.4°	109.5°
C11	C12	H19	108.0°	109.5°
H17	C11	H18	109.5°	109.5°
C13	C12	C14	111.1°	109.5°
C13	C12	H19	108.0°	109.5°
C12	C13	H20	109.5°	109.5°
C12	C13	H21	109.5°	109.5°
C12	C13	H22	109.5°	109.4°
C14	C12	H19	108.2°	109.4°
C12	C14	H23	109.5°	109.5°
C12	C14	H24	109.5°	109.5°
C12	C14	H25	109.5°	109.4°
H20	C13	H21	109.5°	109.5°
H20	C13	H22	109.5°	109.5°
H21	C13	H22	109.4°	109.5°
H23	C14	H24	109.5°	109.5°
H23	C14	H25	109.5°	109.5°
H24	C14	H25	109.5°	109.5°
C15	N3	H26	118.6°	120.0°
N3	C15	C16	111.7°	109.5°
N3	C15	C17	107.2°	109.5°
N3	C15	H27	110.8°	109.4°
C15	N3	C10	122.9°	120.0°
H26	N3	C10	118.6°	120.0°
C16	C15	C17	107.8°	109.5°
C16	C15	H27	109.8°	109.5°
C15	C16	O4	116.8°	109.5°
C15	C16	O5	64.4°	109.5°
C15	C16	H28	112.7°	109.4°
C17	C15	H27	109.5°	109.5°
C15	C17	C18	115.9°	109.5°
C15	C17	H29	107.8°	109.4°
C15	C17	H30	107.8°	109.4°
O4	C16	O5	141.9°	109.5°
O4	C16	H28	118.7°	109.4°
C16	O4	H38	109.5°	113.9°
O5	C16	H28	91.3°	109.5°
C16	O5	H39	90.0°	114.0°
C18	C17	H29	107.8°	109.5°
C18	C17	H30	107.8°	109.5°
C17	C18	C19	110.3°	109.4°
C17	C18	H31	109.3°	109.5°
C17	C18	H32	109.3°	109.5°
H29	C17	H30	109.5°	109.5°
C19	C18	H31	109.3°	109.5°
C19	C18	H32	109.3°	109.4°
C18	C19	C20	111.5°	109.5°
C18	C19	H33	109.0°	109.5°
C18	C19	H34	109.0°	109.5°
H31	C18	H32	109.5°	109.5°
C20	C19	H33	109.0°	109.4°
C20	C19	H34	109.0°	109.4°
C19	C20	H35	109.5°	109.5°
C19	C20	H36	109.5°	109.4°
C19	C20	H37	109.5°	109.5°
H33	C19	H34	109.5°	109.5°
H35	C20	H36	109.5°	109.5°
H35	C20	H37	109.5°	109.5°
H36	C20	H37	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	179.6°	179.8°
O1	C1	C2	H1	0.0°	90.0°
O1	C1	C2	H2	120.0°	149.9°
O1	C1	C2	H3	120.0°	29.9°
O1	C1	N1	C3	1.8°	0.1°
O1	C1	N1	H4	178.2°	180.0°
C1	C2	H1	H2	120.0°	120.0°
C1	C2	H1	H3	120.0°	120.0°
C1	C2	H2	H3	120.0°	120.0°
C2	C1	N1	C3	178.6°	179.7°
C2	C1	N1	H4	1.3°	0.2°
H1	C2	H2	H3	120.0°	120.0°
H1	C2	C1	N1	179.5°	89.8°
H2	C2	C1	N1	60.5°	30.3°
H3	C2	C1	N1	59.5°	150.3°
C3	N1	H4	C1	180.0°	180.0°
N1	C3	C4	C5	120.7°	120.0°
N1	C3	C4	H5	120.3°	120.0°
N1	C3	C5	H5	125.2°	119.9°
N1	C3	C4	O2	62.1°	20.0°
N1	C3	C5	C6	54.4°	65.0°
N1	C3	C5	H6	66.2°	55.0°
N1	C3	C5	H7	175.0°	175.1°
N1	C3	C4	N2	118.4°	160.0°
H4	N1	C3	C4	82.5°	120.0°
H4	N1	C3	C5	33.1°	120.0°
H4	N1	C3	H5	157.7°	0.0°
C4	C3	C5	H5	119.1°	120.0°
C3	C4	O2	N2	179.5°	180.0°
C4	C3	C5	C6	170.1°	175.0°
C4	C3	C5	H6	49.5°	65.0°
C4	C3	C5	H7	69.3°	55.0°
C3	C4	N2	C9	180.0°	174.9°
C3	C4	N2	H15	0.0°	5.1°
C4	C3	N1	C1	97.4°	60.0°
C5	C3	C4	O2	58.6°	100.0°
C3	C5	C6	H6	120.6°	120.1°
C3	C5	C6	H7	120.6°	119.9°
C3	C5	H6	H7	118.1°	120.0°
C3	C5	C6	C7	155.8°	175.0°
C3	C5	C6	C8	79.7°	65.0°
C3	C5	C6	H8	38.0°	55.0°
C5	C3	N1	C1	147.0°	60.0°
C5	C3	C4	N2	121.0°	80.0°
H5	C3	C4	O2	177.6°	140.0°
H5	C3	C5	C6	70.8°	54.9°
H5	C3	C5	H6	168.6°	175.0°
H5	C3	C5	H7	49.8°	65.0°
H5	C3	N1	C1	22.3°	180.0°
H5	C3	C4	N2	2.0°	40.0°
O2	C4	N2	C9	0.4°	5.1°
O2	C4	N2	H15	179.6°	174.9°
C6	C5	H6	H7	118.1°	119.9°
C5	C6	C7	C8	122.4°	120.1°
C5	C6	C7	H8	117.9°	120.0°
C5	C6	C8	H8	117.8°	120.0°
C5	C6	C7	H9	180.0°	60.1°
C5	C6	C7	H10	60.0°	179.9°
C5	C6	C7	H11	60.0°	60.0°
C5	C6	C8	H12	180.0°	60.1°
C5	C6	C8	H13	60.0°	60.0°
C5	C6	C8	H14	60.0°	179.9°
H6	C5	C6	C7	35.2°	54.9°
H6	C5	C6	C8	159.7°	175.0°
H6	C5	C6	H8	82.6°	65.0°
H7	C5	C6	C7	83.5°	65.1°
H7	C5	C6	C8	41.0°	55.0°
H7	C5	C6	H8	158.7°	175.0°
C7	C6	C8	H8	119.6°	120.0°
C6	C7	H9	H10	120.0°	120.0°
C6	C7	H9	H11	120.0°	120.0°
C6	C7	H10	H11	119.9°	120.0°
C7	C6	C8	H12	57.5°	60.0°
C7	C6	C8	H13	62.5°	180.0°
C7	C6	C8	H14	177.4°	60.0°
C8	C6	C7	H9	57.6°	60.0°
C8	C6	C7	H10	177.6°	60.0°
C8	C6	C7	H11	62.5°	180.0°
C6	C8	H12	H13	120.0°	120.0°
C6	C8	H12	H14	120.0°	120.0°
C6	C8	H13	H14	120.0°	119.9°
H8	C6	C7	H9	62.1°	180.0°
H8	C6	C7	H10	58.0°	60.0°
H8	C6	C7	H11	177.9°	60.0°
H8	C6	C8	H12	62.2°	180.0°
H8	C6	C8	H13	177.8°	60.0°
H8	C6	C8	H14	57.8°	60.0°
H9	C7	H10	H11	120.0°	120.0°
H12	C8	H13	H14	119.9°	120.0°
C9	N2	H15	C4	180.0°	180.0°
N2	C9	C10	C11	117.6°	119.9°
N2	C9	C10	H16	119.2°	120.0°
N2	C9	C11	H16	120.4°	120.0°
N2	C9	C10	O3	53.5°	13.6°
N2	C9	C11	C12	58.1°	173.9°
N2	C9	C11	H17	62.1°	54.0°
N2	C9	C11	H18	178.3°	66.0°
N2	C9	C10	N3	125.2°	166.4°
H15	N2	C9	C10	105.4°	28.5°
H15	N2	C9	C11	16.6°	91.5°
H15	N2	C9	H16	136.2°	148.5°
C10	C9	C11	H16	123.2°	120.1°
C9	C10	O3	N3	178.6°	180.0°
C10	C9	C11	C12	174.5°	66.1°
C10	C9	C11	H17	54.3°	173.9°
C10	C9	C11	H18	65.4°	53.9°
C9	C10	N3	C15	178.3°	175.2°
C9	C10	N3	H26	1.7°	4.8°
C10	C9	N2	C4	74.6°	151.5°
C11	C9	C10	O3	64.1°	106.4°
C9	C11	C12	H17	120.2°	120.0°
C9	C11	C12	H18	120.2°	120.0°
C9	C11	H17	H18	119.4°	120.1°
C9	C11	C12	C13	178.8°	66.3°
C9	C11	C12	C14	55.2°	173.7°
C9	C11	C12	H19	62.9°	53.7°
C11	C9	N2	C4	163.4°	88.5°
C11	C9	C10	N3	117.2°	73.7°
H16	C9	C10	O3	172.7°	133.6°
H16	C9	C11	C12	62.3°	53.9°
H16	C9	C11	H17	177.5°	66.0°
H16	C9	C11	H18	57.9°	174.0°
H16	C9	N2	C4	43.8°	31.5°
H16	C9	C10	N3	6.0°	46.4°
O3	C10	N3	C15	0.4°	4.7°
O3	C10	N3	H26	179.6°	175.3°
C12	C11	H17	H18	119.3°	120.0°
C11	C12	C13	C14	123.2°	120.0°
C11	C12	C13	H19	118.2°	120.0°
C11	C12	C14	H19	118.0°	120.0°
C11	C12	C13	H20	180.0°	64.1°
C11	C12	C13	H21	60.0°	175.8°
C11	C12	C13	H22	60.0°	55.8°
C11	C12	C14	H23	180.0°	60.0°
C11	C12	C14	H24	60.0°	180.0°
C11	C12	C14	H25	60.0°	60.0°
H17	C11	C12	C13	60.9°	53.7°
H17	C11	C12	C14	175.4°	66.3°
H17	C11	C12	H19	57.3°	173.7°
H18	C11	C12	C13	58.7°	173.7°
H18	C11	C12	C14	65.0°	53.6°
H18	C11	C12	H19	176.9°	66.3°
C13	C12	C14	H19	118.4°	120.0°
C12	C13	H20	H21	120.0°	120.0°
C12	C13	H20	H22	120.0°	119.9°
C12	C13	H21	H22	120.0°	119.9°
C13	C12	C14	H23	56.4°	180.0°
C13	C12	C14	H24	63.6°	60.0°
C13	C12	C14	H25	176.4°	60.0°
C14	C12	C13	H20	56.8°	55.9°
C14	C12	C13	H21	176.8°	64.2°
C14	C12	C13	H22	63.2°	175.9°
C12	C14	H23	H24	120.0°	120.0°
C12	C14	H23	H25	120.0°	119.9°
C12	C14	H24	H25	120.0°	119.9°
H19	C12	C13	H20	61.8°	175.8°
H19	C12	C13	H21	58.2°	55.8°
H19	C12	C13	H22	178.2°	64.2°
H19	C12	C14	H23	62.1°	60.0°
H19	C12	C14	H24	177.9°	60.0°
H19	C12	C14	H25	58.0°	180.0°
H20	C13	H21	H22	119.9°	120.0°
H23	C14	H24	H25	120.0°	120.1°
C15	N3	H26	C10	180.0°	180.0°
N3	C15	C16	C17	117.4°	120.0°
N3	C15	C16	H27	123.3°	120.0°
N3	C15	C17	H27	120.3°	120.0°
N3	C15	C16	O4	171.6°	60.0°
N3	C15	C16	O5	51.1°	180.0°
N3	C15	C16	H28	28.9°	60.0°
N3	C15	C17	C18	84.1°	65.0°
N3	C15	C17	H29	36.9°	55.0°
N3	C15	C17	H30	155.0°	175.0°
H26	N3	C15	C16	63.3°	95.0°
H26	N3	C15	C17	54.5°	25.0°
H26	N3	C15	H27	174.0°	145.0°
C16	C15	C17	H27	119.4°	120.0°
C15	C16	O4	O5	82.0°	120.1°
C15	C16	O4	H28	140.4°	119.9°
C15	C16	O5	H28	114.6°	120.0°
C16	C15	C17	C18	155.6°	175.0°
C16	C15	C17	H29	83.4°	65.1°
C16	C15	C17	H30	34.7°	55.0°
C15	C16	O4	H38	180.0°	59.9°
C15	C16	O5	H39	90.0°	59.9°
C16	C15	N3	C10	116.6°	85.0°
C17	C15	C16	O4	70.9°	180.0°
C17	C15	C16	O5	66.4°	60.0°
C17	C15	C16	H28	146.4°	60.1°
C15	C17	C18	H29	121.0°	120.0°
C15	C17	C18	H30	120.9°	120.0°
C15	C17	H29	H30	117.0°	120.0°
C15	C17	C18	C19	175.6°	180.0°
C15	C17	C18	H31	55.5°	60.0°
C15	C17	C18	H32	64.2°	60.0°
C17	C15	N3	C10	125.5°	155.0°
H27	C15	C16	O4	48.3°	60.0°
H27	C15	C16	O5	174.4°	60.0°
H27	C15	C16	H28	94.4°	179.9°
H27	C15	C17	C18	36.2°	55.0°
H27	C15	C17	H29	157.2°	174.9°
H27	C15	C17	H30	84.7°	65.0°
H27	C15	N3	C10	6.1°	35.0°
O4	C16	O5	H28	143.7°	119.9°
O4	C16	O5	H39	90.0°	180.0°
O5	C16	O4	H38	98.0°	180.0°
H28	C16	O4	H38	39.6°	60.0°
H28	C16	O5	H39	90.0°	60.1°
C18	C17	H29	H30	117.1°	120.1°
C17	C18	C19	H31	120.1°	120.0°
C17	C18	C19	H32	120.1°	120.0°
C17	C18	H31	H32	119.6°	120.0°
C17	C18	C19	C20	174.2°	180.0°
C17	C18	C19	H33	65.5°	60.0°
C17	C18	C19	H34	53.9°	60.0°
H29	C17	C18	C19	63.4°	60.0°
H29	C17	C18	H31	176.5°	179.9°
H29	C17	C18	H32	56.7°	59.9°
H30	C17	C18	C19	54.7°	60.1°
H30	C17	C18	H31	65.4°	60.0°
H30	C17	C18	H32	174.8°	180.0°
C19	C18	H31	H32	119.6°	120.0°
C18	C19	C20	H33	120.3°	120.0°
C18	C19	C20	H34	120.3°	120.0°
C18	C19	H33	H34	119.1°	120.1°
C18	C19	C20	H35	180.0°	60.0°
C18	C19	C20	H36	60.0°	60.0°
C18	C19	C20	H37	60.0°	180.0°
H31	C18	C19	C20	54.1°	60.0°
H31	C18	C19	H33	174.4°	180.0°
H31	C18	C19	H34	66.2°	60.0°
H32	C18	C19	C20	65.7°	60.0°
H32	C18	C19	H33	54.6°	60.0°
H32	C18	C19	H34	174.0°	180.0°
C20	C19	H33	H34	119.1°	120.0°
C19	C20	H35	H36	120.0°	120.0°
C19	C20	H35	H37	120.0°	120.0°
C19	C20	H36	H37	120.0°	120.0°
H33	C19	C20	H35	59.7°	180.0°
H33	C19	C20	H36	179.7°	60.0°
H33	C19	C20	H37	60.3°	60.0°
H34	C19	C20	H35	59.7°	60.0°
H34	C19	C20	H36	60.3°	NaN°
H34	C19	C20	H37	179.7°	60.0°
H35	C20	H36	H37	120.0°	120.0°

Release date:	2021-02-24
Last modified:	2025-02-04
Processing site:	RCSB