PRD_000814

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.44Å
C1	C2	doub	1.39Å	1.44Å	Aromatic
C1	C3	sing	1.39Å	1.42Å	Aromatic
O4	C10	doub	1.21Å	1.29Å
O2	C3	sing	1.36Å	1.26Å
C2	C6	sing	1.38Å	1.44Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C10	C8	sing	1.51Å	1.60Å
C6	C7	sing	1.50Å	1.55Å
C6	C5	doub	1.39Å	1.43Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C7	C8	sing	1.53Å	1.59Å
C7	O3	sing	1.43Å	1.48Å
C8	N1	sing	1.47Å	1.48Å
N1	C9	sing	1.47Å	1.48Å
C2	H1	sing	1.08Å	1.08Å
O2	H2	sing	0.97Å	0.95Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
O3	H6	sing	0.97Å	0.95Å
C8	H7	sing	1.09Å	1.10Å
N1	H8	sing	1.01Å	1.00Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N2	C11	sing	1.48Å	1.47Å
N2	H12	sing	0.97Å	1.00Å
C11	C12	sing	1.51Å	1.53Å
C11	C13	sing	1.53Å	1.55Å
C11	H13	sing	1.09Å	1.10Å
C12	O5	doub	1.21Å	1.23Å
C13	C14	sing	1.53Å	1.52Å
C13	C15	sing	1.53Å	1.52Å
C13	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C15	H20	sing	1.09Å	1.10Å
C16	C17	sing	1.53Å	1.52Å
C17	C18	sing	1.54Å	1.56Å
C21	O6	doub	1.21Å	1.27Å
C21	C20	sing	1.51Å	1.59Å
C19	C18	sing	1.52Å	1.57Å
C18	C20	sing	1.53Å	1.57Å
C20	N3	sing	1.48Å	1.46Å
C16	H21	sing	1.09Å	1.10Å
C16	H22	sing	1.09Å	1.10Å
C16	H23	sing	1.09Å	1.10Å
C17	H24	sing	1.09Å	1.10Å
C17	H25	sing	1.09Å	1.10Å
C19	H26	sing	1.09Å	1.10Å
C19	H27	sing	1.09Å	1.10Å
C19	H28	sing	1.09Å	1.10Å
N3	H29	sing	0.97Å	1.00Å
C20	H30	sing	1.10Å	1.10Å
N4	C22	sing	1.46Å	1.46Å
N4	H31	sing	0.97Å	1.00Å
C22	C23	sing	1.51Å	1.51Å
C22	H32	sing	1.09Å	1.10Å
C22	H33	sing	1.09Å	1.10Å
C23	O7	doub	1.21Å	1.23Å
C23	O8	sing	1.34Å	1.31Å
O8	H34	sing	0.97Å	0.95Å
O1	C18	sing	1.43Å	1.54Å
C10	N2	sing	1.37Å	1.40Å
C12	N3	sing	1.38Å	1.31Å
C21	N4	sing	1.35Å	1.35Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	123.6°	120.2°
O1	C1	C3	121.9°	120.3°
C1	O1	C18	128.1°	120.1°
C2	C1	C3	114.5°	119.6°
C1	C2	C6	121.2°	120.4°
C1	C2	H1	119.4°	119.0°
C1	C3	O2	120.2°	119.8°
C1	C3	C4	125.8°	119.9°
O4	C10	C8	121.9°	120.3°
O4	C10	N2	126.0°	120.0°
O2	C3	C4	114.1°	120.3°
C3	O2	H2	109.5°	114.0°
C2	C6	C7	121.5°	120.9°
C2	C6	C5	119.7°	119.7°
C6	C2	H1	119.4°	120.6°
C3	C4	C5	118.6°	120.0°
C3	C4	H3	120.7°	119.9°
C10	C8	C7	118.1°	109.8°
C10	C8	N1	115.1°	109.7°
C10	C8	H7	102.3°	109.3°
C8	C10	N2	112.1°	119.6°
C7	C6	C5	118.7°	119.4°
C6	C7	C8	102.8°	110.3°
C6	C7	O3	113.3°	109.7°
C6	C7	H5	110.2°	109.2°
C6	C5	C4	120.2°	120.4°
C6	C5	H4	119.9°	119.8°
C5	C4	H3	120.7°	120.1°
C4	C5	H4	119.9°	119.8°
C8	C7	O3	109.5°	109.2°
C7	C8	N1	112.7°	109.5°
C8	C7	H5	109.5°	109.2°
C7	C8	H7	102.5°	109.5°
O3	C7	H5	111.2°	109.2°
C7	O3	H6	109.5°	114.0°
C8	N1	C9	109.8°	111.0°
N1	C8	H7	103.4°	109.1°
C8	N1	H8	109.4°	111.0°
C9	N1	H8	109.4°	111.0°
N1	C9	H9	109.5°	109.5°
N1	C9	H10	109.5°	109.5°
N1	C9	H11	109.5°	109.5°
H9	C9	H10	109.5°	109.4°
H9	C9	H11	109.5°	109.5°
H10	C9	H11	109.4°	109.5°
C11	N2	H12	115.2°	122.1°
N2	C11	C12	111.5°	107.1°
N2	C11	C13	113.1°	109.4°
N2	C11	H13	107.1°	110.2°
C11	N2	C10	129.5°	115.0°
H12	N2	C10	115.3°	122.9°
C12	C11	C13	112.1°	109.8°
C12	C11	H13	106.3°	110.1°
C11	C12	O5	121.6°	120.6°
C11	C12	N3	112.6°	118.2°
C13	C11	H13	106.2°	110.1°
C11	C13	C14	110.8°	109.5°
C11	C13	C15	111.3°	109.4°
C11	C13	H14	107.7°	109.5°
O5	C12	N3	125.8°	121.3°
C14	C13	C15	111.0°	109.4°
C14	C13	H14	107.9°	109.5°
C13	C14	H15	109.5°	109.5°
C13	C14	H16	109.5°	109.5°
C13	C14	H17	109.5°	109.4°
C15	C13	H14	108.0°	109.5°
C13	C15	H18	109.5°	109.5°
C13	C15	H19	109.5°	109.5°
C13	C15	H20	109.4°	109.5°
H15	C14	H16	109.5°	109.5°
H15	C14	H17	109.5°	109.4°
H16	C14	H17	109.4°	109.5°
H18	C15	H19	109.5°	109.5°
H18	C15	H20	109.4°	109.5°
H19	C15	H20	109.5°	109.4°
C16	C17	C18	115.0°	109.5°
C17	C16	H21	109.5°	109.5°
C17	C16	H22	109.4°	109.5°
C17	C16	H23	109.5°	109.5°
C16	C17	H24	108.0°	109.5°
C16	C17	H25	108.1°	109.5°
C17	C18	C19	106.5°	108.0°
C17	C18	C20	103.9°	108.2°
C18	C17	H24	108.1°	109.4°
C18	C17	H25	108.1°	109.4°
C17	C18	O1	113.1°	108.0°
O6	C21	C20	115.5°	120.0°
O6	C21	N4	125.0°	120.0°
C21	C20	C18	126.9°	109.4°
C21	C20	N3	115.1°	109.9°
C21	C20	H30	100.5°	108.2°
C20	C21	N4	119.5°	120.0°
C19	C18	C20	116.4°	112.1°
C18	C19	H26	109.5°	109.4°
C18	C19	H27	109.5°	109.5°
C18	C19	H28	109.5°	109.5°
C19	C18	O1	109.3°	110.9°
C18	C20	N3	107.5°	112.5°
C18	C20	H30	100.6°	108.1°
C20	C18	O1	107.7°	109.6°
C20	N3	H29	118.3°	126.2°
N3	C20	H30	101.4°	108.7°
C20	N3	C12	123.5°	113.3°
H21	C16	H22	109.5°	109.5°
H21	C16	H23	109.5°	109.4°
H22	C16	H23	109.5°	109.4°
H24	C17	H25	109.5°	109.5°
H26	C19	H27	109.4°	109.5°
H26	C19	H28	109.4°	109.5°
H27	C19	H28	109.5°	109.5°
H29	N3	C12	118.2°	120.5°
C22	N4	H31	117.7°	120.0°
N4	C22	C23	112.7°	109.5°
N4	C22	H32	108.7°	109.5°
N4	C22	H33	108.7°	109.5°
C22	N4	C21	124.7°	120.0°
H31	N4	C21	117.6°	120.0°
C23	C22	H32	108.7°	109.5°
C23	C22	H33	108.6°	109.4°
C22	C23	O7	120.7°	120.0°
C22	C23	O8	121.4°	120.0°
H32	C22	H33	109.5°	109.5°
O7	C23	O8	116.3°	120.0°
C23	O8	H34	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C3	179.7°	179.1°
O1	C1	C3	O2	0.9°	0.2°
O1	C1	C2	C6	179.8°	178.9°
O1	C1	C3	C4	179.2°	179.7°
O1	C1	C2	H1	0.3°	1.7°
C1	O1	C18	C17	169.7°	132.7°
C1	O1	C18	C19	71.8°	14.6°
C1	O1	C18	C20	55.5°	109.7°
C2	C1	C3	O2	179.3°	179.4°
C1	C2	C6	H1	180.0°	179.4°
C2	C1	C3	C4	0.5°	0.6°
C1	C2	C6	C7	178.1°	177.5°
C1	C2	C6	C5	0.7°	2.3°
C2	C1	O1	C18	65.9°	67.9°
C1	C3	O2	C4	179.9°	180.0°
C3	C1	C2	C6	0.5°	1.9°
C1	C3	C4	C5	1.4°	0.4°
C3	C1	C2	H1	179.5°	177.5°
C1	C3	O2	H2	180.0°	90.1°
C1	C3	C4	H3	178.6°	178.9°
C3	C1	O1	C18	114.4°	113.0°
O4	C10	C8	N2	179.4°	179.4°
O4	C10	C8	C7	77.4°	2.4°
O4	C10	C8	N1	59.7°	118.0°
O4	C10	C8	H7	171.1°	122.4°
O4	C10	N2	C11	0.6°	17.9°
O4	C10	N2	H12	179.4°	162.2°
O2	C3	C4	C5	178.5°	179.6°
O2	C3	C4	H3	1.5°	1.0°
C2	C6	C7	C5	178.8°	179.8°
C2	C6	C5	C4	0.2°	1.3°
C2	C6	C7	C8	95.4°	26.2°
C2	C6	C7	O3	146.5°	146.5°
C2	C6	C5	H4	179.8°	178.4°
C2	C6	C7	H5	21.2°	93.8°
C3	C4	C5	C6	1.2°	0.0°
C3	C4	C5	H3	180.0°	179.3°
C4	C3	O2	H2	0.2°	89.9°
C3	C4	C5	H4	178.8°	179.8°
C10	C8	C7	C6	53.1°	78.5°
C10	C8	C7	N1	138.1°	120.5°
C10	C8	C7	H7	111.5°	120.0°
C10	C8	C7	O3	173.9°	160.8°
C10	C8	N1	H7	110.7°	119.7°
C10	C8	N1	C9	65.6°	60.6°
C10	C8	C7	H5	64.0°	41.4°
C10	C8	N1	H8	54.4°	175.5°
C8	C10	N2	C11	180.0°	162.7°
C8	C10	N2	H12	0.0°	17.2°
C7	C6	C5	C4	179.0°	178.5°
C6	C7	C8	O3	120.8°	120.7°
C6	C7	C8	H5	117.1°	119.9°
C6	C7	O3	H5	124.7°	119.6°
C6	C7	C8	N1	168.8°	161.0°
C7	C6	C2	H1	1.9°	3.1°
C7	C6	C5	H4	1.0°	1.8°
C6	C7	O3	H6	180.0°	60.0°
C6	C7	C8	H7	58.3°	41.5°
C6	C5	C4	H4	180.0°	179.7°
C5	C6	C7	C8	83.3°	154.0°
C5	C6	C7	O3	34.8°	33.7°
C5	C6	C2	H1	179.3°	177.1°
C6	C5	C4	H3	178.8°	179.3°
C5	C6	C7	H5	160.0°	86.0°
C8	C7	O3	H5	121.1°	119.4°
C7	C8	N1	H7	109.9°	119.8°
C7	C8	N1	C9	155.0°	60.0°
C8	C7	O3	H6	65.8°	179.0°
C7	C8	N1	H8	85.0°	64.0°
C7	C8	C10	N2	102.0°	178.3°
O3	C7	C8	N1	48.0°	40.3°
O3	C7	C8	H7	62.5°	79.2°
C8	N1	C9	H8	120.0°	124.0°
N1	C8	C7	H5	74.1°	79.0°
C8	N1	C9	H9	180.0°	63.5°
C8	N1	C9	H10	60.0°	176.5°
C8	N1	C9	H11	60.0°	56.5°
N1	C8	C10	N2	120.8°	61.4°
C9	N1	C8	H7	45.1°	179.7°
N1	C9	H9	H10	120.0°	120.0°
N1	C9	H9	H11	120.0°	120.0°
N1	C9	H10	H11	120.0°	120.0°
H3	C4	C5	H4	1.2°	0.4°
H5	C7	O3	H6	55.3°	59.6°
H5	C7	C8	H7	175.4°	161.4°
H7	C8	N1	H8	165.2°	55.8°
H7	C8	C10	N2	9.5°	58.2°
H8	N1	C9	H9	60.0°	60.5°
H8	N1	C9	H10	180.0°	59.5°
H8	N1	C9	H11	60.1°	179.5°
H9	C9	H10	H11	120.0°	120.0°
C11	N2	H12	C10	180.0°	179.9°
N2	C11	C12	C13	127.9°	118.7°
N2	C11	C12	H13	116.4°	119.8°
N2	C11	C13	H13	117.2°	121.3°
N2	C11	C12	O5	95.2°	78.6°
N2	C11	C13	C14	161.1°	178.9°
N2	C11	C13	C15	37.0°	58.9°
N2	C11	C13	H14	81.1°	61.1°
N2	C11	C12	N3	85.2°	101.4°
H12	N2	C11	C12	70.4°	104.3°
H12	N2	C11	C13	56.9°	14.7°
H12	N2	C11	H13	173.6°	136.0°
C12	C11	C13	H13	115.7°	121.4°
C11	C12	O5	N3	179.6°	180.0°
C12	C11	C13	C14	71.8°	63.9°
C12	C11	C13	C15	164.1°	176.2°
C12	C11	C13	H14	46.0°	56.2°
C11	C12	N3	C20	179.5°	167.8°
C11	C12	N3	H29	0.5°	13.7°
C12	C11	N2	C10	109.6°	75.6°
C13	C11	C12	O5	32.7°	40.1°
C11	C13	C14	C15	124.2°	119.9°
C11	C13	C14	H14	117.6°	120.1°
C11	C13	C15	H14	117.9°	120.0°
C11	C13	C14	H15	180.0°	59.9°
C11	C13	C14	H16	60.0°	179.9°
C11	C13	C14	H17	60.0°	60.0°
C11	C13	C15	H18	180.0°	56.9°
C11	C13	C15	H19	60.0°	176.9°
C11	C13	C15	H20	60.0°	63.1°
C13	C11	N2	C10	123.0°	165.4°
C13	C11	C12	N3	146.9°	139.9°
H13	C11	C12	O5	148.4°	161.5°
H13	C11	C13	C14	43.9°	57.5°
H13	C11	C13	C15	80.2°	62.4°
H13	C11	C13	H14	161.7°	177.6°
H13	C11	N2	C10	6.3°	44.1°
H13	C11	C12	N3	31.2°	18.5°
O5	C12	N3	C20	1.0°	12.2°
O5	C12	N3	H29	179.0°	166.3°
C14	C13	C15	H14	118.1°	120.0°
C13	C14	H15	H16	120.0°	120.1°
C13	C14	H15	H17	120.0°	119.9°
C13	C14	H16	H17	120.0°	120.0°
C14	C13	C15	H18	56.1°	176.8°
C14	C13	C15	H19	63.9°	63.1°
C14	C13	C15	H20	176.1°	56.8°
C15	C13	C14	H15	55.8°	60.0°
C15	C13	C14	H16	175.8°	60.0°
C15	C13	C14	H17	64.3°	180.0°
C13	C15	H18	H19	120.0°	120.0°
C13	C15	H18	H20	120.0°	120.1°
C13	C15	H19	H20	120.0°	120.0°
H14	C13	C14	H15	62.4°	180.0°
H14	C13	C14	H16	57.7°	60.0°
H14	C13	C14	H17	177.6°	60.1°
H14	C13	C15	H18	62.1°	63.2°
H14	C13	C15	H19	177.9°	56.8°
H14	C13	C15	H20	57.9°	176.8°
H15	C14	H16	H17	120.0°	119.9°
H18	C15	H19	H20	120.0°	119.9°
C16	C17	C18	H24	120.8°	120.0°
C16	C17	C18	H25	120.8°	120.0°
C16	C17	C18	C19	89.7°	55.0°
C16	C17	C18	C20	146.8°	176.5°
C17	C16	H21	H22	120.0°	120.1°
C17	C16	H21	H23	120.0°	120.0°
C17	C16	H22	H23	120.0°	120.0°
C16	C17	H24	H25	117.4°	120.0°
C16	C17	C18	O1	30.3°	65.0°
C17	C18	C20	C21	11.1°	16.0°
C17	C18	C19	C20	115.3°	119.0°
C17	C18	C19	O1	122.5°	118.1°
C17	C18	C20	O1	120.2°	117.5°
C17	C18	C20	N3	153.6°	138.4°
C18	C17	C16	H21	180.0°	60.0°
C18	C17	C16	H22	60.0°	180.0°
C18	C17	C16	H23	60.0°	60.0°
C18	C17	H24	H25	117.5°	119.9°
C17	C18	C19	H26	180.0°	178.1°
C17	C18	C19	H27	60.0°	61.9°
C17	C18	C19	H28	60.0°	58.1°
C17	C18	C20	H30	100.7°	101.6°
O6	C21	C20	N4	179.9°	179.9°
O6	C21	C20	C18	109.9°	100.0°
O6	C21	C20	N3	110.0°	23.9°
O6	C21	C20	H30	2.0°	142.4°
O6	C21	N4	C22	0.6°	0.1°
O6	C21	N4	H31	179.4°	180.0°
C21	C20	C18	C19	105.6°	103.0°
C21	C20	C18	N3	142.5°	122.4°
C21	C20	C18	H30	111.8°	117.6°
C21	C20	N3	H30	107.4°	118.2°
C21	C20	N3	H29	109.4°	82.2°
C20	C21	N4	C22	179.3°	180.0°
C20	C21	N4	H31	0.7°	0.1°
C21	C20	C18	O1	131.3°	133.4°
C21	C20	N3	C12	70.6°	96.2°
C19	C18	C20	O1	123.1°	123.6°
C19	C18	C20	N3	36.9°	19.5°
C19	C18	C17	H24	149.5°	175.0°
C19	C18	C17	H25	31.1°	65.0°
C18	C19	H26	H27	120.0°	120.0°
C18	C19	H26	H28	120.0°	120.0°
C18	C19	H27	H28	120.0°	120.0°
C19	C18	C20	H30	142.6°	139.5°
C18	C20	N3	H30	105.1°	119.7°
C20	C18	C17	H24	26.0°	63.5°
C20	C18	C17	H25	92.3°	56.5°
C20	C18	C19	H26	64.7°	62.8°
C20	C18	C19	H27	55.3°	57.1°
C20	C18	C19	H28	175.3°	177.2°
C18	C20	N3	H29	38.1°	40.0°
C18	C20	N3	C12	141.9°	141.6°
C18	C20	C21	N4	70.0°	80.0°
C20	N3	H29	C12	180.0°	178.3°
N3	C20	C18	O1	86.2°	104.1°
N3	C20	C21	N4	70.0°	156.0°
H21	C16	H22	H23	120.0°	119.9°
H21	C16	C17	H24	59.2°	180.0°
H21	C16	C17	H25	59.2°	60.0°
H22	C16	C17	H24	60.8°	60.0°
H22	C16	C17	H25	179.2°	60.0°
H23	C16	C17	H24	179.2°	60.0°
H23	C16	C17	H25	60.8°	180.0°
H24	C17	C18	O1	90.5°	55.0°
H25	C17	C18	O1	151.2°	175.0°
H26	C19	H27	H28	119.9°	120.0°
H26	C19	C18	O1	57.6°	60.0°
H27	C19	C18	O1	177.5°	180.0°
H28	C19	C18	O1	62.4°	60.0°
H29	N3	C20	H30	143.2°	159.6°
H30	C20	C18	O1	19.5°	15.8°
H30	C20	N3	C12	36.8°	22.0°
H30	C20	C21	N4	178.1°	37.5°
C22	N4	H31	C21	180.0°	179.9°
N4	C22	C23	H32	120.5°	120.1°
N4	C22	C23	H33	120.5°	119.9°
N4	C22	H32	H33	118.5°	120.0°
N4	C22	C23	O7	150.3°	0.0°
N4	C22	C23	O8	14.2°	180.0°
H31	N4	C22	C23	91.8°	0.1°
H31	N4	C22	H32	28.7°	120.0°
H31	N4	C22	H33	147.8°	120.0°
C23	C22	H32	H33	118.5°	119.9°
C22	C23	O7	O8	165.3°	180.0°
C22	C23	O8	H34	165.2°	180.0°
C23	C22	N4	C21	88.2°	180.0°
H32	C22	C23	O7	89.1°	120.0°
H32	C22	C23	O8	106.3°	59.9°
H32	C22	N4	C21	151.3°	59.9°
H33	C22	C23	O7	29.9°	120.0°
H33	C22	C23	O8	134.7°	60.0°
H33	C22	N4	C21	32.2°	60.1°
O7	C23	O8	H34	0.0°	0.0°

Release date:	2012-12-12
Last modified:	2023-11-03
Processing site:	PDBE