PRD_002086

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	0.00Å	1.22Å
C1	C2	sing	0.00Å	1.51Å
C2	H1	sing	0.00Å	1.10Å
C2	H2	sing	0.00Å	1.10Å
C2	H3	sing	0.00Å	1.10Å
N1	C3	sing	0.00Å	1.46Å
N1	H4	sing	0.00Å	1.00Å
C3	C4	sing	0.00Å	1.50Å
C3	C5	sing	0.00Å	1.53Å
C3	H5	sing	0.00Å	1.10Å
C4	O2	doub	0.00Å	1.22Å
C5	C6	sing	0.00Å	1.51Å
C5	H6	sing	0.00Å	1.10Å
C5	H7	sing	0.00Å	1.10Å
C6	C7	doub	0.00Å	1.40Å	Aromatic
C6	C8	sing	0.00Å	1.40Å	Aromatic
C7	C9	sing	0.00Å	1.39Å	Aromatic
C7	H8	sing	0.00Å	1.08Å
C8	C10	doub	0.00Å	1.39Å	Aromatic
C8	H9	sing	0.00Å	1.08Å
C9	C11	doub	0.00Å	1.39Å	Aromatic
C9	H10	sing	0.00Å	1.08Å
C10	C11	sing	0.00Å	1.40Å	Aromatic
C10	H11	sing	0.00Å	1.08Å
C11	O3	sing	0.00Å	1.36Å
O3	H12	sing	0.00Å	0.95Å
N2	C12	sing	0.00Å	1.45Å
N2	H13	sing	0.00Å	1.00Å
C12	C13	sing	0.00Å	1.51Å
C12	C14	sing	0.00Å	1.54Å
C12	H14	sing	0.00Å	1.10Å
C13	O4	doub	0.00Å	1.22Å
C14	C15	sing	0.00Å	1.53Å
C14	C16	sing	0.00Å	1.53Å
C14	H15	sing	0.00Å	1.10Å
C15	H16	sing	0.00Å	1.10Å
C15	H17	sing	0.00Å	1.10Å
C15	H18	sing	0.00Å	1.10Å
C16	H19	sing	0.00Å	1.10Å
C16	H20	sing	0.00Å	1.10Å
C16	H21	sing	0.00Å	1.10Å
N3	C17	sing	0.00Å	1.45Å
N3	H22	sing	0.00Å	1.00Å
C17	C18	sing	0.00Å	1.50Å
C17	C19	sing	0.00Å	1.53Å
C17	H23	sing	0.00Å	1.10Å
C18	O5	doub	0.00Å	1.22Å
C19	H24	sing	0.00Å	1.10Å
C19	H25	sing	0.00Å	1.10Å
C19	H26	sing	0.00Å	1.10Å
N4	C20	sing	0.00Å	1.45Å
N4	H27	sing	0.00Å	1.00Å
C20	C21	sing	0.00Å	1.50Å
C20	C22	sing	0.00Å	1.53Å
C20	H28	sing	0.00Å	1.10Å
C21	O6	doub	0.00Å	1.22Å
C22	C23	sing	0.00Å	1.51Å
C22	H29	sing	0.00Å	1.10Å
C22	H30	sing	0.00Å	1.10Å
C23	O7	doub	0.00Å	1.22Å
C23	O8	sing	0.00Å	1.33Å
O8	H31	sing	0.00Å	0.95Å
C24	H32	sing	0.00Å	1.10Å
C24	H33	sing	0.00Å	1.10Å
C24	H34	sing	0.00Å	1.10Å
C1	N1	sing	0.00Å	1.34Å
C4	N2	sing	0.00Å	1.33Å
C13	N3	sing	0.00Å	1.34Å
C18	N4	sing	0.00Å	1.33Å
C21	C24	sing	0.00Å	1.53Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.4°	90.0°
O1	C1	N1	120.6°	90.0°
C1	C2	H1	109.5°	90.0°
C1	C2	H2	109.4°	90.0°
C1	C2	H3	109.4°	90.0°
C2	C1	N1	119.0°	90.0°
H1	C2	H2	109.5°	90.0°
H1	C2	H3	109.5°	90.0°
H2	C2	H3	109.5°	90.0°
C3	N1	H4	117.2°	90.0°
N1	C3	C4	113.9°	90.0°
N1	C3	C5	110.0°	90.0°
N1	C3	H5	108.9°	90.0°
C3	N1	C1	125.7°	90.0°
H4	N1	C1	117.1°	90.0°
C4	C3	C5	107.5°	90.0°
C4	C3	H5	108.3°	90.0°
C3	C4	O2	120.9°	90.0°
C3	C4	N2	115.7°	90.0°
C5	C3	H5	107.9°	90.0°
C3	C5	C6	111.4°	90.0°
C3	C5	H6	109.0°	90.0°
C3	C5	H7	109.0°	90.0°
O2	C4	N2	123.4°	90.0°
C6	C5	H6	109.0°	90.0°
C6	C5	H7	109.0°	90.0°
C5	C6	C7	119.5°	90.0°
C5	C6	C8	120.2°	90.0°
H6	C5	H7	109.5°	90.0°
C7	C6	C8	120.3°	90.0°
C6	C7	C9	119.9°	90.0°
C6	C7	H8	120.1°	90.0°
C6	C8	C10	119.8°	90.0°
C6	C8	H9	120.1°	90.0°
C9	C7	H8	120.0°	90.0°
C7	C9	C11	119.8°	90.0°
C7	C9	H10	120.1°	90.0°
C10	C8	H9	120.1°	90.0°
C8	C10	C11	119.7°	90.0°
C8	C10	H11	120.1°	90.0°
C11	C9	H10	120.1°	90.0°
C9	C11	C10	120.5°	90.0°
C9	C11	O3	119.3°	90.0°
C11	C10	H11	120.1°	90.0°
C10	C11	O3	120.2°	90.0°
C11	O3	H12	109.5°	90.0°
C12	N2	H13	118.9°	90.0°
N2	C12	C13	108.8°	90.0°
N2	C12	C14	109.1°	90.0°
N2	C12	H14	108.0°	90.0°
C12	N2	C4	122.2°	90.0°
H13	N2	C4	118.9°	90.0°
C13	C12	C14	116.2°	90.0°
C13	C12	H14	107.4°	90.0°
C12	C13	O4	120.1°	90.0°
C12	C13	N3	117.4°	90.0°
C14	C12	H14	107.0°	90.0°
C12	C14	C15	114.8°	90.0°
C12	C14	C16	109.4°	90.0°
C12	C14	H15	107.4°	90.0°
O4	C13	N3	122.5°	90.0°
C15	C14	C16	110.1°	90.0°
C15	C14	H15	107.5°	90.0°
C14	C15	H16	109.5°	90.0°
C14	C15	H17	109.5°	90.0°
C14	C15	H18	109.5°	90.0°
C16	C14	H15	107.4°	90.0°
C14	C16	H19	109.5°	90.0°
C14	C16	H20	109.5°	90.0°
C14	C16	H21	109.5°	90.0°
H16	C15	H17	109.4°	90.0°
H16	C15	H18	109.5°	90.0°
H17	C15	H18	109.5°	90.0°
H19	C16	H20	109.5°	90.0°
H19	C16	H21	109.5°	90.0°
H20	C16	H21	109.4°	90.0°
C17	N3	H22	118.9°	90.0°
N3	C17	C18	115.7°	90.0°
N3	C17	C19	108.9°	90.0°
N3	C17	H23	108.2°	90.0°
C17	N3	C13	122.2°	90.0°
H22	N3	C13	118.9°	90.0°
C18	C17	C19	109.0°	90.0°
C18	C17	H23	107.5°	90.0°
C17	C18	O5	121.2°	90.0°
C17	C18	N4	114.1°	90.0°
C19	C17	H23	107.2°	90.0°
C17	C19	H24	109.5°	90.0°
C17	C19	H25	109.5°	90.0°
C17	C19	H26	109.4°	90.0°
O5	C18	N4	124.7°	90.0°
H24	C19	H25	109.4°	90.0°
H24	C19	H26	109.5°	90.0°
H25	C19	H26	109.5°	90.0°
C20	N4	H27	117.1°	90.0°
N4	C20	C21	110.2°	90.0°
N4	C20	C22	110.4°	90.0°
N4	C20	H28	110.0°	90.0°
C20	N4	C18	125.9°	90.0°
H27	N4	C18	117.0°	90.0°
C21	C20	C22	107.8°	90.0°
C21	C20	H28	109.3°	90.0°
C20	C21	O6	121.5°	90.0°
C20	C21	C24	119.2°	90.0°
C22	C20	H28	109.0°	90.0°
C20	C22	C23	111.6°	90.0°
C20	C22	H29	109.0°	90.0°
C20	C22	H30	108.9°	90.0°
O6	C21	C24	119.3°	90.0°
C23	C22	H29	108.9°	90.0°
C23	C22	H30	108.9°	90.0°
C22	C23	O7	119.5°	90.0°
C22	C23	O8	121.4°	90.0°
H29	C22	H30	109.5°	90.0°
O7	C23	O8	119.0°	90.0°
C23	O8	H31	109.5°	90.0°
H32	C24	H33	109.5°	90.0°
H32	C24	H34	109.5°	90.0°
H32	C24	C21	109.5°	90.0°
H33	C24	H34	109.4°	90.0°
H33	C24	C21	109.5°	90.0°
H34	C24	C21	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	N1	179.6°	90.0°
O1	C1	C2	H1	0.0°	90.0°
O1	C1	C2	H2	120.0°	90.0°
O1	C1	C2	H3	120.0°	90.0°
O1	C1	N1	C3	178.9°	90.0°
O1	C1	N1	H4	1.1°	90.0°
C1	C2	H1	H2	120.0°	90.0°
C1	C2	H1	H3	120.0°	90.0°
C1	C2	H2	H3	119.9°	90.0°
C2	C1	N1	C3	1.5°	90.0°
C2	C1	N1	H4	178.5°	90.0°
H1	C2	H2	H3	120.0°	90.0°
H1	C2	C1	N1	179.6°	90.0°
H2	C2	C1	N1	60.3°	90.0°
H3	C2	C1	N1	59.6°	90.0°
C3	N1	H4	C1	180.0°	90.0°
N1	C3	C4	C5	122.2°	90.0°
N1	C3	C4	H5	121.4°	90.0°
N1	C3	C5	H5	118.7°	90.0°
N1	C3	C4	O2	40.0°	90.0°
N1	C3	C5	C6	40.0°	90.0°
N1	C3	C5	H6	80.3°	90.0°
N1	C3	C5	H7	160.2°	90.0°
N1	C3	C4	N2	140.8°	90.0°
H4	N1	C3	C4	49.8°	90.0°
H4	N1	C3	C5	71.0°	90.0°
H4	N1	C3	H5	170.8°	90.0°
C4	C3	C5	H5	116.7°	90.0°
C3	C4	O2	N2	179.1°	90.0°
C4	C3	C5	C6	164.6°	90.0°
C4	C3	C5	H6	44.2°	90.0°
C4	C3	C5	H7	75.2°	90.0°
C3	C4	N2	C12	178.8°	90.0°
C3	C4	N2	H13	1.2°	90.0°
C4	C3	N1	C1	130.2°	90.0°
C5	C3	C4	O2	82.2°	90.0°
C3	C5	C6	H6	120.3°	90.0°
C3	C5	C6	H7	120.3°	90.0°
C3	C5	H6	H7	119.1°	90.0°
C3	C5	C6	C7	101.5°	90.0°
C3	C5	C6	C8	78.5°	90.0°
C5	C3	N1	C1	109.0°	90.0°
C5	C3	C4	N2	97.0°	90.0°
H5	C3	C4	O2	161.3°	90.0°
H5	C3	C5	C6	78.8°	90.0°
H5	C3	C5	H6	160.9°	90.0°
H5	C3	C5	H7	41.5°	90.0°
H5	C3	N1	C1	9.2°	90.0°
H5	C3	C4	N2	19.5°	90.0°
O2	C4	N2	C12	0.3°	90.0°
O2	C4	N2	H13	179.7°	90.0°
C6	C5	H6	H7	119.1°	90.0°
C5	C6	C7	C8	180.0°	90.0°
C5	C6	C7	C9	179.8°	90.0°
C5	C6	C7	H8	0.2°	90.0°
C5	C6	C8	C10	179.7°	90.0°
C5	C6	C8	H9	0.3°	90.0°
H6	C5	C6	C7	18.8°	90.0°
H6	C5	C6	C8	161.2°	90.0°
H7	C5	C6	C7	138.3°	90.0°
H7	C5	C6	C8	41.8°	90.0°
C6	C7	C9	H8	180.0°	90.0°
C7	C6	C8	C10	0.3°	90.0°
C7	C6	C8	H9	179.7°	90.0°
C6	C7	C9	C11	0.1°	90.0°
C6	C7	C9	H10	179.9°	90.0°
C8	C6	C7	C9	0.2°	90.0°
C8	C6	C7	H8	179.8°	90.0°
C6	C8	C10	H9	180.0°	90.0°
C6	C8	C10	C11	0.3°	90.0°
C6	C8	C10	H11	179.6°	90.0°
C7	C9	C11	H10	180.0°	90.0°
C7	C9	C11	C10	0.2°	90.0°
C7	C9	C11	O3	180.0°	90.0°
H8	C7	C9	C11	179.9°	90.0°
H8	C7	C9	H10	0.1°	90.0°
C8	C10	C11	C9	0.3°	90.0°
C8	C10	C11	H11	180.0°	90.0°
C8	C10	C11	O3	179.9°	90.0°
H9	C8	C10	C11	179.7°	90.0°
H9	C8	C10	H11	0.4°	90.0°
C9	C11	C10	O3	179.8°	90.0°
C9	C11	C10	H11	179.7°	90.0°
C9	C11	O3	H12	180.0°	90.0°
H10	C9	C11	C10	179.8°	90.0°
H10	C9	C11	O3	0.0°	90.0°
C10	C11	O3	H12	0.2°	90.0°
H11	C10	C11	O3	0.1°	90.0°
C12	N2	H13	C4	180.0°	90.0°
N2	C12	C13	C14	123.6°	90.0°
N2	C12	C13	H14	116.7°	90.0°
N2	C12	C14	H14	116.7°	90.0°
N2	C12	C13	O4	27.8°	90.0°
N2	C12	C14	C15	139.6°	90.0°
N2	C12	C14	C16	96.1°	90.0°
N2	C12	C14	H15	20.2°	90.0°
N2	C12	C13	N3	150.6°	90.0°
H13	N2	C12	C13	98.7°	90.0°
H13	N2	C12	C14	29.0°	90.0°
H13	N2	C12	H14	145.1°	90.0°
C13	C12	C14	H14	119.9°	90.0°
C12	C13	O4	N3	178.3°	90.0°
C13	C12	C14	C15	16.2°	90.0°
C13	C12	C14	C16	140.5°	90.0°
C13	C12	C14	H15	103.2°	90.0°
C12	C13	N3	C17	178.7°	90.0°
C12	C13	N3	H22	1.3°	90.0°
C13	C12	N2	C4	81.3°	90.0°
C14	C12	C13	O4	95.8°	90.0°
C12	C14	C15	C16	124.0°	90.0°
C12	C14	C15	H15	119.3°	90.0°
C12	C14	C16	H15	116.3°	90.0°
C12	C14	C15	H16	180.0°	90.0°
C12	C14	C15	H17	60.0°	90.0°
C12	C14	C15	H18	60.0°	90.0°
C12	C14	C16	H19	180.0°	90.0°
C12	C14	C16	H20	60.0°	90.0°
C12	C14	C16	H21	60.0°	90.0°
C14	C12	N2	C4	151.0°	90.0°
C14	C12	C13	N3	85.8°	90.0°
H14	C12	C13	O4	144.5°	90.0°
H14	C12	C14	C15	103.7°	90.0°
H14	C12	C14	C16	20.6°	90.0°
H14	C12	C14	H15	136.9°	90.0°
H14	C12	N2	C4	34.9°	90.0°
H14	C12	C13	N3	33.9°	90.0°
O4	C13	N3	C17	0.3°	90.0°
O4	C13	N3	H22	179.7°	90.0°
C15	C14	C16	H15	116.7°	90.0°
C14	C15	H16	H17	120.0°	90.0°
C14	C15	H16	H18	120.0°	90.0°
C14	C15	H17	H18	120.0°	90.0°
C15	C14	C16	H19	53.0°	90.0°
C15	C14	C16	H20	67.0°	90.0°
C15	C14	C16	H21	173.0°	90.0°
C16	C14	C15	H16	56.0°	90.0°
C16	C14	C15	H17	176.0°	90.0°
C16	C14	C15	H18	64.0°	90.0°
C14	C16	H19	H20	120.0°	90.0°
C14	C16	H19	H21	120.0°	90.0°
C14	C16	H20	H21	120.0°	90.0°
H15	C14	C15	H16	60.7°	90.0°
H15	C14	C15	H17	59.3°	90.0°
H15	C14	C15	H18	179.3°	90.0°
H15	C14	C16	H19	63.7°	90.0°
H15	C14	C16	H20	176.2°	90.0°
H15	C14	C16	H21	56.3°	90.0°
H16	C15	H17	H18	120.0°	90.0°
H19	C16	H20	H21	120.0°	90.0°
C17	N3	H22	C13	180.0°	90.0°
N3	C17	C18	C19	123.1°	90.0°
N3	C17	C18	H23	121.0°	90.0°
N3	C17	C19	H23	116.8°	90.0°
N3	C17	C18	O5	21.7°	90.0°
N3	C17	C19	H24	180.0°	90.0°
N3	C17	C19	H25	60.0°	90.0°
N3	C17	C19	H26	60.0°	90.0°
N3	C17	C18	N4	158.9°	90.0°
H22	N3	C17	C18	89.2°	90.0°
H22	N3	C17	C19	34.0°	90.0°
H22	N3	C17	H23	150.2°	90.0°
C18	C17	C19	H23	116.1°	90.0°
C17	C18	O5	N4	179.3°	90.0°
C18	C17	C19	H24	52.9°	90.0°
C18	C17	C19	H25	172.9°	90.0°
C18	C17	C19	H26	67.1°	90.0°
C17	C18	N4	C20	178.6°	90.0°
C17	C18	N4	H27	1.4°	90.0°
C18	C17	N3	C13	90.8°	90.0°
C19	C17	C18	O5	101.3°	90.0°
C17	C19	H24	H25	120.0°	90.0°
C17	C19	H24	H26	120.0°	90.0°
C17	C19	H25	H26	120.0°	90.0°
C19	C17	N3	C13	146.0°	90.0°
C19	C17	C18	N4	78.1°	90.0°
H23	C17	C18	O5	142.7°	90.0°
H23	C17	C19	H24	63.2°	90.0°
H23	C17	C19	H25	56.8°	90.0°
H23	C17	C19	H26	176.8°	90.0°
H23	C17	N3	C13	29.8°	90.0°
H23	C17	C18	N4	37.9°	90.0°
O5	C18	N4	C20	0.8°	90.0°
O5	C18	N4	H27	179.3°	90.0°
H24	C19	H25	H26	120.0°	90.0°
C20	N4	H27	C18	180.0°	90.0°
N4	C20	C21	C22	120.5°	90.0°
N4	C20	C21	H28	121.1°	90.0°
N4	C20	C22	H28	121.0°	90.0°
N4	C20	C21	O6	171.2°	90.0°
N4	C20	C22	C23	64.3°	90.0°
N4	C20	C22	H29	56.1°	90.0°
N4	C20	C22	H30	175.4°	90.0°
N4	C20	C21	C24	6.9°	90.0°
H27	N4	C20	C21	74.4°	90.0°
H27	N4	C20	C22	44.6°	90.0°
H27	N4	C20	H28	165.0°	90.0°
C21	C20	C22	H28	118.6°	90.0°
C20	C21	O6	C24	178.1°	90.0°
C21	C20	C22	C23	175.3°	90.0°
C21	C20	C22	H29	64.4°	90.0°
C21	C20	C22	H30	55.0°	90.0°
C20	C21	C24	H32	178.1°	90.0°
C20	C21	C24	H33	58.1°	90.0°
C20	C21	C24	H34	61.9°	90.0°
C21	C20	N4	C18	105.6°	90.0°
C22	C20	C21	O6	50.6°	90.0°
C20	C22	C23	H29	120.3°	90.0°
C20	C22	C23	H30	120.3°	90.0°
C20	C22	H29	H30	119.0°	90.0°
C20	C22	C23	O7	141.8°	90.0°
C20	C22	C23	O8	38.0°	90.0°
C22	C20	N4	C18	135.4°	90.0°
C22	C20	C21	C24	127.4°	90.0°
H28	C20	C21	O6	67.8°	90.0°
H28	C20	C22	C23	56.7°	90.0°
H28	C20	C22	H29	177.0°	90.0°
H28	C20	C22	H30	63.6°	90.0°
H28	C20	N4	C18	15.1°	90.0°
H28	C20	C21	C24	114.1°	90.0°
O6	C21	C24	H32	0.0°	90.0°
O6	C21	C24	H33	120.0°	90.0°
O6	C21	C24	H34	120.0°	90.0°
C23	C22	H29	H30	119.0°	90.0°
C22	C23	O7	O8	179.8°	90.0°
C22	C23	O8	H31	179.9°	90.0°
H29	C22	C23	O7	21.5°	90.0°
H29	C22	C23	O8	158.3°	90.0°
H30	C22	C23	O7	97.9°	90.0°
H30	C22	C23	O8	82.3°	90.0°
O7	C23	O8	H31	0.0°	90.0°
H32	C24	H33	H34	120.0°	90.0°
H32	C24	H33	C21	120.0°	90.0°
H32	C24	H34	C21	120.0°	90.0°
H33	C24	H34	C21	120.0°	90.0°

Release date:	2013-10-02
Last modified:	2022-10-29
Processing site:	RCSB