RUX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C3	sing	0.00Å	1.34Å
C3	N	doub	0.00Å	1.34Å	Aromatic
C3	C2	sing	0.00Å	1.38Å	Aromatic
N	C	sing	0.00Å	1.34Å	Aromatic
C2	C7	doub	0.00Å	1.39Å	Aromatic
C2	C1	sing	0.00Å	1.38Å	Aromatic
C7	C6	sing	0.00Å	1.37Å	Aromatic
C6	C5	doub	0.00Å	1.36Å	Aromatic
C6	C8	sing	0.00Å	1.46Å
C5	C4	sing	0.00Å	1.36Å	Aromatic
C5	RU	sing	0.00Å	2.10Å
C4	C1	doub	0.00Å	1.36Å	Aromatic
C1	N1	sing	0.00Å	1.33Å	Aromatic
N1	C	doub	0.00Å	1.34Å	Aromatic
C	C14	sing	0.00Å	1.49Å
C8	C12	doub	0.00Å	1.35Å	Aromatic
C8	N3	sing	0.00Å	1.33Å	Aromatic
C12	C11	sing	0.00Å	1.35Å	Aromatic
C11	C10	doub	0.00Å	1.39Å	Aromatic
C10	C9	sing	0.00Å	1.34Å	Aromatic
C9	N3	doub	0.00Å	1.31Å	Aromatic
N3	RU	sing	0.00Å	2.19Å
O11	C13	trip	0.00Å	1.24Å
C13	RU	sing	0.00Å	1.83Å
RU	C16	sing	0.00Å	2.10Å
O	C15	doub	0.00Å	1.22Å
C15	C16	sing	0.00Å	1.51Å
C15	O1	sing	0.00Å	1.46Å
C16	C17	sing	0.00Å	1.45Å
C16	C18	sing	0.00Å	1.46Å
C17	C20	doub	0.00Å	1.46Å
C18	C19	doub	0.00Å	1.46Å
C19	C20	sing	0.00Å	1.43Å
O1	C21	sing	0.00Å	1.38Å
C21	C22	doub	0.00Å	1.40Å	Aromatic
C21	C27	sing	0.00Å	1.38Å	Aromatic
C22	O2	sing	0.00Å	1.36Å
C22	C24	sing	0.00Å	1.38Å	Aromatic
O2	C23	sing	0.00Å	1.42Å
C24	C25	doub	0.00Å	1.38Å	Aromatic
C25	C26	sing	0.00Å	1.39Å	Aromatic
C26	C27	doub	0.00Å	1.39Å	Aromatic
C27	O3	sing	0.00Å	1.36Å
O3	C28	sing	0.00Å	1.42Å
N2	H1	sing	0.00Å	1.00Å
N2	H2	sing	0.00Å	1.00Å
C7	H3	sing	0.00Å	1.08Å
C4	H4	sing	0.00Å	1.08Å
C12	H5	sing	0.00Å	1.08Å
C11	H6	sing	0.00Å	1.08Å
C10	H7	sing	0.00Å	1.08Å
C9	H8	sing	0.00Å	1.08Å
C14	H12	sing	0.00Å	1.10Å
C14	H13	sing	0.00Å	1.10Å
C14	H14	sing	0.00Å	1.10Å
C17	H15	sing	0.00Å	1.08Å
C18	H16	sing	0.00Å	1.08Å
C19	H17	sing	0.00Å	1.08Å
C20	H18	sing	0.00Å	1.08Å
C23	H19	sing	0.00Å	1.10Å
C23	H20	sing	0.00Å	1.10Å
C23	H21	sing	0.00Å	1.10Å
C24	H22	sing	0.00Å	1.08Å
C25	H23	sing	0.00Å	1.08Å
C26	H24	sing	0.00Å	1.08Å
C28	H25	sing	0.00Å	1.10Å
C28	H26	sing	0.00Å	1.10Å
C28	H27	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C3	N	118.5°	90.0°
N2	C3	C2	121.1°	90.0°
C3	N2	H1	109.5°	90.0°
C3	N2	H2	109.5°	90.0°
N	C3	C2	120.4°	90.0°
C3	N	C	119.8°	90.0°
C3	C2	C7	121.0°	90.0°
C3	C2	C1	117.6°	90.0°
N	C	N1	121.5°	90.0°
N	C	C14	119.5°	90.0°
C7	C2	C1	121.4°	90.0°
C2	C7	C6	116.6°	90.0°
C2	C7	H3	121.7°	90.0°
C2	C1	C4	121.3°	90.0°
C2	C1	N1	120.9°	90.0°
C7	C6	C5	120.4°	90.0°
C7	C6	C8	124.0°	90.0°
C6	C7	H3	121.7°	90.0°
C5	C6	C8	115.6°	90.0°
C6	C5	C4	123.7°	90.0°
C6	C5	RU	116.8°	90.0°
C6	C8	C12	120.7°	90.0°
C6	C8	N3	116.7°	90.0°
C4	C5	RU	119.3°	90.0°
C5	C4	C1	116.4°	90.0°
C5	C4	H4	121.8°	90.0°
C5	RU	N3	76.4°	90.0°
C5	RU	C13	83.5°	90.0°
C5	RU	C16	158.6°	90.0°
C4	C1	N1	117.8°	90.0°
C1	C4	H4	121.8°	90.0°
C1	N1	C	119.8°	90.0°
N1	C	C14	119.0°	90.0°
C	C14	H12	109.5°	90.0°
C	C14	H13	109.5°	90.0°
C	C14	H14	109.5°	90.0°
C12	C8	N3	122.6°	90.0°
C8	C12	C11	111.9°	90.0°
C8	C12	H5	124.1°	90.0°
C8	N3	C9	126.6°	90.0°
C8	N3	RU	114.5°	90.0°
C12	C11	C10	124.4°	90.0°
C11	C12	H5	124.0°	90.0°
C12	C11	H6	117.8°	90.0°
C11	C10	C9	121.1°	90.0°
C10	C11	H6	117.8°	90.0°
C11	C10	H7	119.5°	90.0°
C10	C9	N3	113.4°	90.0°
C9	C10	H7	119.5°	90.0°
C10	C9	H8	123.3°	90.0°
C9	N3	RU	118.9°	90.0°
N3	C9	H8	123.3°	90.0°
N3	RU	C13	92.1°	90.0°
N3	RU	C16	108.5°	90.0°
O11	C13	RU	179.9°	90.0°
C13	RU	C16	116.4°	90.0°
RU	C16	C15	116.4°	90.0°
RU	C16	C17	72.1°	90.0°
RU	C16	C18	70.8°	90.0°
O	C15	C16	118.1°	90.0°
O	C15	O1	117.0°	90.0°
C16	C15	O1	124.8°	90.0°
C15	C16	C17	127.0°	90.0°
C15	C16	C18	120.1°	90.0°
C15	O1	C21	117.3°	90.0°
C17	C16	C18	112.1°	90.0°
C16	C17	C20	105.0°	90.0°
C16	C17	H15	127.5°	90.0°
C16	C18	C19	103.8°	90.0°
C16	C18	H16	128.1°	90.0°
C17	C20	C19	108.9°	90.0°
C20	C17	H15	127.5°	90.0°
C17	C20	H18	125.6°	90.0°
C18	C19	C20	110.2°	90.0°
C19	C18	H16	128.1°	90.0°
C18	C19	H17	124.9°	90.0°
C20	C19	H17	124.9°	90.0°
C19	C20	H18	125.6°	90.0°
O1	C21	C22	123.0°	90.0°
O1	C21	C27	118.6°	90.0°
C22	C21	C27	118.4°	90.0°
C21	C22	O2	122.6°	90.0°
C21	C22	C24	121.4°	90.0°
C21	C27	C26	120.5°	90.0°
C21	C27	O3	119.4°	90.0°
O2	C22	C24	116.0°	90.0°
C22	O2	C23	118.8°	90.0°
C22	C24	C25	119.7°	90.0°
C22	C24	H22	120.2°	90.0°
O2	C23	H19	109.5°	90.0°
O2	C23	H20	109.4°	90.0°
O2	C23	H21	109.5°	90.0°
C24	C25	C26	119.6°	90.0°
C25	C24	H22	120.2°	90.0°
C24	C25	H23	120.2°	90.0°
C25	C26	C27	120.4°	90.0°
C26	C25	H23	120.2°	90.0°
C25	C26	H24	119.8°	90.0°
C26	C27	O3	120.1°	90.0°
C27	C26	H24	119.8°	90.0°
C27	O3	C28	119.8°	90.0°
O3	C28	H25	109.5°	90.0°
O3	C28	H26	109.5°	90.0°
O3	C28	H27	109.5°	90.0°
H1	N2	H2	109.5°	90.0°
H12	C14	H13	109.5°	90.0°
H12	C14	H14	109.5°	90.0°
H13	C14	H14	109.5°	90.0°
H19	C23	H20	109.5°	90.0°
H19	C23	H21	109.4°	90.0°
H20	C23	H21	109.5°	90.0°
H25	C28	H26	109.5°	90.0°
H25	C28	H27	109.5°	90.0°
H26	C28	H27	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C3	N	C2	180.0°	90.0°
N2	C3	N	C	179.9°	90.0°
N2	C3	C2	C7	0.1°	90.0°
N2	C3	C2	C1	179.8°	90.0°
C3	N2	H1	H2	120.0°	90.0°
N	C3	C2	C7	179.9°	90.0°
N	C3	C2	C1	0.2°	90.0°
C3	N	C	N1	0.0°	90.0°
C3	N	C	C14	180.0°	90.0°
N	C3	N2	H1	0.0°	90.0°
N	C3	N2	H2	120.0°	90.0°
C2	C3	N	C	0.1°	90.0°
C3	C2	C7	C1	179.8°	90.0°
C3	C2	C7	C6	179.9°	90.0°
C3	C2	C1	C4	180.0°	90.0°
C3	C2	C1	N1	0.4°	90.0°
C2	C3	N2	H1	180.0°	90.0°
C2	C3	N2	H2	60.0°	90.0°
C3	C2	C7	H3	0.1°	90.0°
N	C	N1	C1	0.1°	90.0°
N	C	N1	C14	180.0°	90.0°
N	C	C14	H12	0.0°	90.0°
N	C	C14	H13	120.0°	90.0°
N	C	C14	H14	120.0°	90.0°
C2	C7	C6	H3	180.0°	90.0°
C2	C7	C6	C5	1.4°	90.0°
C2	C7	C6	C8	179.7°	90.0°
C7	C2	C1	C4	0.2°	90.0°
C7	C2	C1	N1	179.8°	90.0°
C1	C2	C7	C6	0.1°	90.0°
C2	C1	C4	C5	1.6°	90.0°
C2	C1	C4	N1	179.6°	90.0°
C2	C1	N1	C	0.3°	90.0°
C1	C2	C7	H3	179.9°	90.0°
C2	C1	C4	H4	178.4°	90.0°
C7	C6	C5	C8	178.4°	90.0°
C7	C6	C5	C4	3.0°	90.0°
C7	C6	C5	RU	178.3°	90.0°
C7	C6	C8	C12	0.1°	90.0°
C7	C6	C8	N3	179.9°	90.0°
C6	C5	C4	RU	175.2°	90.0°
C6	C5	C4	C1	3.0°	90.0°
C5	C6	C8	C12	178.4°	90.0°
C5	C6	C8	N3	1.6°	90.0°
C6	C5	RU	N3	2.8°	90.0°
C6	C5	RU	C13	91.0°	90.0°
C6	C5	RU	C16	108.8°	90.0°
C5	C6	C7	H3	178.6°	90.0°
C6	C5	C4	H4	177.0°	90.0°
C8	C6	C5	C4	178.5°	90.0°
C8	C6	C5	RU	3.3°	90.0°
C6	C8	C12	N3	180.0°	90.0°
C6	C8	C12	C11	179.8°	90.0°
C6	C8	N3	C9	179.5°	90.0°
C6	C8	N3	RU	0.8°	90.0°
C8	C6	C7	H3	0.3°	90.0°
C6	C8	C12	H5	0.2°	90.0°
C5	C4	C1	H4	180.0°	90.0°
C5	C4	C1	N1	178.8°	90.0°
C4	C5	RU	N3	178.3°	90.0°
C4	C5	RU	C13	84.5°	90.0°
C4	C5	RU	C16	75.7°	90.0°
RU	C5	C4	C1	178.2°	90.0°
C5	RU	N3	C8	1.9°	90.0°
C5	RU	N3	C9	179.3°	90.0°
C5	RU	N3	C13	82.8°	90.0°
C5	RU	N3	C16	158.3°	90.0°
C5	RU	C13	O11	153.5°	90.0°
C5	RU	C13	C16	172.1°	90.0°
C5	RU	C16	C15	152.0°	90.0°
C5	RU	C16	C17	28.9°	90.0°
C5	RU	C16	C18	93.2°	90.0°
RU	C5	C4	H4	1.8°	90.0°
C4	C1	N1	C	179.9°	90.0°
C1	N1	C	C14	179.9°	90.0°
N1	C1	C4	H4	1.2°	90.0°
N1	C	C14	H12	180.0°	90.0°
N1	C	C14	H13	60.0°	90.0°
N1	C	C14	H14	60.0°	90.0°
C	C14	H12	H13	120.0°	90.0°
C	C14	H12	H14	120.0°	90.0°
C	C14	H13	H14	120.0°	90.0°
C8	C12	C11	H5	180.0°	90.0°
C8	C12	C11	C10	0.1°	90.0°
C12	C8	N3	C9	0.5°	90.0°
C12	C8	N3	RU	179.2°	90.0°
C8	C12	C11	H6	180.0°	90.0°
N3	C8	C12	C11	0.2°	90.0°
C8	N3	C9	C10	0.6°	90.0°
C8	N3	C9	RU	178.6°	90.0°
C8	N3	RU	C13	81.0°	90.0°
C8	N3	RU	C16	160.2°	90.0°
N3	C8	C12	H5	179.8°	90.0°
C8	N3	C9	H8	179.5°	90.0°
C12	C11	C10	H6	180.0°	90.0°
C12	C11	C10	C9	0.0°	90.0°
C12	C11	C10	H7	179.9°	90.0°
C11	C10	C9	H7	180.0°	90.0°
C11	C10	C9	N3	0.3°	90.0°
C10	C11	C12	H5	180.0°	90.0°
C11	C10	C9	H8	179.7°	90.0°
C10	C9	N3	H8	180.0°	90.0°
C10	C9	N3	RU	179.2°	90.0°
C9	C10	C11	H6	179.9°	90.0°
C9	N3	RU	C13	97.8°	90.0°
C9	N3	RU	C16	21.0°	90.0°
N3	C9	C10	H7	179.7°	90.0°
N3	RU	C13	O11	77.4°	90.0°
N3	RU	C13	C16	111.9°	90.0°
N3	RU	C16	C15	52.0°	90.0°
N3	RU	C16	C17	71.0°	90.0°
N3	RU	C16	C18	166.8°	90.0°
RU	N3	C9	H8	0.8°	90.0°
O11	C13	RU	C16	34.4°	90.0°
C13	RU	C16	C15	50.1°	90.0°
C13	RU	C16	C17	173.1°	90.0°
C13	RU	C16	C18	64.8°	90.0°
RU	C16	C15	O	84.6°	90.0°
RU	C16	C15	C17	86.8°	90.0°
RU	C16	C15	C18	82.1°	90.0°
RU	C16	C15	O1	97.9°	90.0°
RU	C16	C17	C18	59.7°	90.0°
RU	C16	C17	C20	59.7°	90.0°
RU	C16	C18	C19	60.5°	90.0°
RU	C16	C17	H15	120.3°	90.0°
RU	C16	C18	H16	119.5°	90.0°
O	C15	C16	O1	177.5°	90.0°
O	C15	C16	C17	171.4°	90.0°
O	C15	C16	C18	2.5°	90.0°
O	C15	O1	C21	7.7°	90.0°
C15	C16	C17	C18	169.6°	90.0°
C15	C16	C17	C20	169.7°	90.0°
C15	C16	C18	C19	170.5°	90.0°
C16	C15	O1	C21	169.9°	90.0°
C15	C16	C17	H15	10.3°	90.0°
C15	C16	C18	H16	9.5°	90.0°
O1	C15	C16	C17	11.1°	90.0°
O1	C15	C16	C18	180.0°	90.0°
C15	O1	C21	C22	81.1°	90.0°
C15	O1	C21	C27	97.5°	90.0°
C16	C17	C20	H15	180.0°	90.0°
C17	C16	C18	C19	0.1°	90.0°
C16	C17	C20	C19	0.0°	90.0°
C17	C16	C18	H16	179.9°	90.0°
C16	C17	C20	H18	180.0°	90.0°
C18	C16	C17	C20	0.1°	90.0°
C16	C18	C19	H16	180.0°	90.0°
C16	C18	C19	C20	0.0°	90.0°
C18	C16	C17	H15	180.0°	90.0°
C16	C18	C19	H17	180.0°	90.0°
C17	C20	C19	C18	0.0°	90.0°
C17	C20	C19	H18	180.0°	90.0°
C17	C20	C19	H17	180.0°	90.0°
C18	C19	C20	H17	180.0°	90.0°
C18	C19	C20	H18	180.0°	90.0°
C19	C20	C17	H15	180.0°	90.0°
C20	C19	C18	H16	180.0°	90.0°
O1	C21	C22	C27	178.6°	90.0°
O1	C21	C22	O2	0.9°	90.0°
O1	C21	C22	C24	178.9°	90.0°
O1	C21	C27	C26	179.1°	90.0°
O1	C21	C27	O3	1.1°	90.0°
C21	C22	O2	C24	179.8°	90.0°
C21	C22	O2	C23	112.9°	90.0°
C21	C22	C24	C25	0.1°	90.0°
C22	C21	C27	C26	0.4°	90.0°
C22	C21	C27	O3	179.8°	90.0°
C21	C22	C24	H22	179.9°	90.0°
C27	C21	C22	O2	179.6°	90.0°
C27	C21	C22	C24	0.2°	90.0°
C21	C27	C26	C25	0.3°	90.0°
C21	C27	C26	O3	179.8°	90.0°
C21	C27	O3	C28	152.0°	90.0°
C21	C27	C26	H24	179.8°	90.0°
O2	C22	C24	C25	179.9°	90.0°
C22	O2	C23	H19	180.0°	90.0°
C22	O2	C23	H20	60.0°	90.0°
C22	O2	C23	H21	60.0°	90.0°
O2	C22	C24	H22	0.1°	90.0°
C24	C22	O2	C23	66.9°	90.0°
C22	C24	C25	H22	180.0°	90.0°
C22	C24	C25	C26	0.2°	90.0°
C22	C24	C25	H23	179.7°	90.0°
O2	C23	H19	H20	120.0°	90.0°
O2	C23	H19	H21	120.0°	90.0°
O2	C23	H20	H21	120.0°	90.0°
C24	C25	C26	H23	180.0°	90.0°
C24	C25	C26	C27	0.0°	90.0°
C24	C25	C26	H24	179.9°	90.0°
C25	C26	C27	H24	180.0°	90.0°
C25	C26	C27	O3	180.0°	90.0°
C26	C25	C24	H22	179.8°	90.0°
C26	C27	O3	C28	27.8°	90.0°
C27	C26	C25	H23	179.9°	90.0°
O3	C27	C26	H24	0.0°	90.0°
C27	O3	C28	H25	180.0°	90.0°
C27	O3	C28	H26	60.0°	90.0°
C27	O3	C28	H27	60.0°	90.0°
O3	C28	H25	H26	120.0°	90.0°
O3	C28	H25	H27	120.0°	90.0°
O3	C28	H26	H27	120.0°	90.0°
H5	C12	C11	H6	0.0°	90.0°
H6	C11	C10	H7	0.1°	90.0°
H7	C10	C9	H8	0.3°	90.0°
H12	C14	H13	H14	120.0°	90.0°
H15	C17	C20	H18	0.0°	90.0°
H16	C18	C19	H17	0.0°	90.0°
H17	C19	C20	H18	0.0°	90.0°
H19	C23	H20	H21	119.9°	90.0°
H22	C24	C25	H23	0.3°	90.0°
H23	C25	C26	H24	0.1°	90.0°
H25	C28	H26	H27	120.0°	90.0°

Release date:	2014-02-12
Definition date:	2013-09-19
Last modified:	2014-02-07
Release status:	REL
Processing site:	PDBJ
Derived from:	3WHW