WUP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C31	C32	doub	0.00Å	1.39Å	Aromatic
C31	C30	sing	0.00Å	1.39Å	Aromatic
C32	C21	sing	0.00Å	1.39Å	Aromatic
C30	C29	doub	0.00Å	1.39Å	Aromatic
C23	C24	doub	0.00Å	1.39Å	Aromatic
C23	C22	sing	0.00Å	1.40Å	Aromatic
C24	C25	sing	0.00Å	1.38Å	Aromatic
C11	C10	doub	0.00Å	1.37Å
C11	C12	sing	0.00Å	1.39Å
C10	C9	sing	0.00Å	1.37Å
C21	C18	sing	0.00Å	1.50Å
C21	C28	doub	0.00Å	1.40Å	Aromatic
C12	C18	doub	0.00Å	1.48Å
C12	N3	sing	0.00Å	1.36Å
C9	C17	sing	0.00Å	1.47Å
C9	N3	doub	0.00Å	1.34Å
C17	C16	doub	0.00Å	1.48Å
C18	C8	sing	0.00Å	1.48Å
N3	FE	sing	0.00Å	2.03Å
C16	C15	sing	0.00Å	1.37Å
C16	N4	sing	0.00Å	1.35Å
C15	C14	doub	0.00Å	1.37Å
N4	FE	sing	0.00Å	2.05Å
N4	C13	sing	0.00Å	1.36Å
C8	C7	doub	0.00Å	1.40Å	Aromatic
C8	N2	sing	0.00Å	1.36Å	Aromatic
FE	N2	sing	0.00Å	2.06Å
FE	N1	sing	0.00Å	2.10Å
C14	C13	sing	0.00Å	1.40Å
C13	C20	doub	0.00Å	1.48Å
C7	C6	sing	0.00Å	1.36Å	Aromatic
N2	C5	sing	0.00Å	1.33Å	Aromatic
C20	C22	sing	0.00Å	1.50Å
C20	C1	sing	0.00Å	1.48Å
C29	C28	sing	0.00Å	1.39Å	Aromatic
C6	C5	doub	0.00Å	1.36Å	Aromatic
C22	C27	doub	0.00Å	1.38Å	Aromatic
C25	C26	doub	0.00Å	1.39Å	Aromatic
N1	C1	doub	0.00Å	1.35Å
N1	C4	sing	0.00Å	1.33Å
C5	C19	sing	0.00Å	1.47Å
C1	C2	sing	0.00Å	1.39Å
C4	C19	doub	0.00Å	1.47Å
C4	C3	sing	0.00Å	1.37Å
C2	C3	doub	0.00Å	1.36Å
C27	C26	sing	0.00Å	1.39Å	Aromatic
C32	H1	sing	0.00Å	1.08Å
C31	H2	sing	0.00Å	1.08Å
C30	H3	sing	0.00Å	1.08Å
C29	H4	sing	0.00Å	1.08Å
C28	H5	sing	0.00Å	1.08Å
C7	H6	sing	0.00Å	1.08Å
C6	H7	sing	0.00Å	1.08Å
C19	H8	sing	0.00Å	1.08Å
C3	H9	sing	0.00Å	1.08Å
C2	H10	sing	0.00Å	1.08Å
C11	H11	sing	0.00Å	1.08Å
C10	H12	sing	0.00Å	1.08Å
C17	H13	sing	0.00Å	1.08Å
C15	H14	sing	0.00Å	1.08Å
C14	H15	sing	0.00Å	1.08Å
C27	H16	sing	0.00Å	1.08Å
C26	H17	sing	0.00Å	1.08Å
C25	H18	sing	0.00Å	1.08Å
C24	H19	sing	0.00Å	1.08Å
C23	H20	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C32	C31	C30	121.0°	90.0°
C31	C32	C21	119.3°	90.0°
C31	C32	H1	120.4°	90.0°
C32	C31	H2	119.5°	90.0°
C31	C30	C29	119.8°	90.0°
C30	C31	H2	119.5°	90.0°
C31	C30	H3	120.1°	90.0°
C32	C21	C18	122.3°	90.0°
C32	C21	C28	119.8°	90.0°
C21	C32	H1	120.3°	90.0°
C30	C29	C28	119.5°	90.0°
C29	C30	H3	120.1°	90.0°
C30	C29	H4	120.3°	90.0°
C24	C23	C22	120.4°	90.0°
C23	C24	C25	119.6°	90.0°
C23	C24	H19	120.2°	90.0°
C24	C23	H20	119.8°	90.0°
C23	C22	C20	118.2°	90.0°
C23	C22	C27	119.5°	90.0°
C22	C23	H20	119.8°	90.0°
C24	C25	C26	120.3°	90.0°
C24	C25	H18	119.8°	90.0°
C25	C24	H19	120.2°	90.0°
C10	C11	C12	108.1°	90.0°
C11	C10	C9	103.7°	90.0°
C10	C11	H11	126.0°	90.0°
C11	C10	H12	128.2°	90.0°
C11	C12	C18	123.9°	90.0°
C11	C12	N3	109.8°	90.0°
C12	C11	H11	125.9°	90.0°
C10	C9	C17	119.8°	90.0°
C10	C9	N3	114.6°	90.0°
C9	C10	H12	128.2°	90.0°
C18	C21	C28	117.9°	90.0°
C21	C18	C12	119.3°	90.0°
C21	C18	C8	119.8°	90.0°
C21	C28	C29	120.7°	90.0°
C21	C28	H5	119.7°	90.0°
C18	C12	N3	126.3°	90.0°
C12	C18	C8	120.8°	90.0°
C12	N3	C9	103.8°	90.0°
C12	N3	FE	128.6°	90.0°
C17	C9	N3	125.6°	90.0°
C9	C17	C16	122.7°	90.0°
C9	C17	H13	118.7°	90.0°
C9	N3	FE	127.5°	90.0°
C17	C16	C15	119.5°	90.0°
C17	C16	N4	125.8°	90.0°
C16	C17	H13	118.6°	90.0°
C18	C8	C7	124.4°	90.0°
C18	C8	N2	125.9°	90.0°
N3	FE	N4	91.7°	90.0°
N3	FE	N2	89.8°	90.0°
N3	FE	N1	178.0°	90.0°
C15	C16	N4	114.7°	90.0°
C16	C15	C14	103.3°	90.0°
C16	C15	H14	128.4°	90.0°
C16	N4	FE	126.4°	90.0°
C16	N4	C13	104.2°	90.0°
C15	C14	C13	108.8°	90.0°
C14	C15	H14	128.4°	90.0°
C15	C14	H15	125.6°	90.0°
FE	N4	C13	129.3°	90.0°
N4	FE	N2	178.0°	90.0°
N4	FE	N1	88.2°	90.0°
N4	C13	C14	109.0°	90.0°
N4	C13	C20	126.8°	90.0°
C7	C8	N2	109.7°	90.0°
C8	C7	C6	107.5°	90.0°
C8	C7	H6	126.2°	90.0°
C8	N2	FE	128.2°	90.0°
C8	N2	C5	104.0°	90.0°
N2	FE	N1	90.2°	90.0°
FE	N2	C5	127.8°	90.0°
FE	N1	C1	129.0°	90.0°
FE	N1	C4	126.8°	90.0°
C14	C13	C20	124.1°	90.0°
C13	C14	H15	125.6°	90.0°
C13	C20	C22	119.2°	90.0°
C13	C20	C1	120.8°	90.0°
C7	C6	C5	104.2°	90.0°
C6	C7	H6	126.3°	90.0°
C7	C6	H7	127.9°	90.0°
N2	C5	C6	114.4°	90.0°
N2	C5	C19	125.8°	90.0°
C22	C20	C1	119.9°	90.0°
C20	C22	C27	122.3°	90.0°
C20	C1	N1	125.6°	90.0°
C20	C1	C2	124.6°	90.0°
C28	C29	H4	120.3°	90.0°
C29	C28	H5	119.7°	90.0°
C6	C5	C19	119.2°	90.0°
C5	C6	H7	127.9°	90.0°
C22	C27	C26	120.2°	90.0°
C22	C27	H16	119.9°	90.0°
C25	C26	C27	120.0°	90.0°
C25	C26	H17	120.0°	90.0°
C26	C25	H18	119.8°	90.0°
C1	N1	C4	104.0°	90.0°
N1	C1	C2	109.9°	90.0°
N1	C4	C19	125.5°	90.0°
N1	C4	C3	114.5°	90.0°
C5	C19	C4	123.8°	90.0°
C5	C19	H8	118.1°	90.0°
C1	C2	C3	107.7°	90.0°
C1	C2	H10	126.1°	90.0°
C19	C4	C3	119.9°	90.0°
C4	C19	H8	118.1°	90.0°
C4	C3	C2	103.9°	90.0°
C4	C3	H9	128.1°	90.0°
C2	C3	H9	128.0°	90.0°
C3	C2	H10	126.2°	90.0°
C26	C27	H16	119.9°	90.0°
C27	C26	H17	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C32	C31	C30	H2	180.0°	90.0°
C31	C32	C21	H1	180.0°	90.0°
C32	C31	C30	C29	0.3°	90.0°
C31	C32	C21	C18	179.9°	90.0°
C31	C32	C21	C28	0.5°	90.0°
C32	C31	C30	H3	179.7°	90.0°
C30	C31	C32	C21	0.2°	90.0°
C31	C30	C29	H3	180.0°	90.0°
C31	C30	C29	C28	0.7°	90.0°
C30	C31	C32	H1	179.8°	90.0°
C31	C30	C29	H4	179.3°	90.0°
C32	C21	C18	C28	179.4°	90.0°
C32	C21	C18	C12	67.3°	90.0°
C32	C21	C18	C8	116.0°	90.0°
C32	C21	C28	C29	0.9°	90.0°
C21	C32	C31	H2	179.8°	90.0°
C32	C21	C28	H5	179.1°	90.0°
C30	C29	C28	C21	1.0°	90.0°
C30	C29	C28	H4	180.0°	90.0°
C29	C30	C31	H2	179.7°	90.0°
C30	C29	C28	H5	179.0°	90.0°
C24	C23	C22	H20	180.0°	90.0°
C23	C24	C25	H19	180.0°	90.0°
C24	C23	C22	C20	179.2°	90.0°
C24	C23	C22	C27	2.1°	90.0°
C23	C24	C25	C26	0.0°	90.0°
C23	C24	C25	H18	180.0°	90.0°
C22	C23	C24	C25	1.7°	90.0°
C23	C22	C20	C13	60.5°	90.0°
C23	C22	C20	C27	178.7°	90.0°
C23	C22	C20	C1	121.2°	90.0°
C23	C22	C27	C26	0.8°	90.0°
C23	C22	C27	H16	179.2°	90.0°
C22	C23	C24	H19	178.3°	90.0°
C24	C25	C26	H18	180.0°	90.0°
C24	C25	C26	C27	1.3°	90.0°
C24	C25	C26	H17	178.6°	90.0°
C25	C24	C23	H20	178.3°	90.0°
C10	C11	C12	H11	180.0°	90.0°
C11	C10	C9	H12	180.0°	90.0°
C10	C11	C12	C18	178.7°	90.0°
C10	C11	C12	N3	0.2°	90.0°
C11	C10	C9	C17	178.6°	90.0°
C11	C10	C9	N3	0.7°	90.0°
C12	C11	C10	C9	0.6°	90.0°
C11	C12	C18	C21	3.2°	90.0°
C11	C12	C18	N3	178.2°	90.0°
C11	C12	N3	C9	0.2°	90.0°
C11	C12	C18	C8	173.5°	90.0°
C11	C12	N3	FE	177.4°	90.0°
C12	C11	C10	H12	179.4°	90.0°
C10	C9	N3	C12	0.6°	90.0°
C10	C9	C17	N3	177.7°	90.0°
C10	C9	C17	C16	179.0°	90.0°
C10	C9	N3	FE	177.9°	90.0°
C9	C10	C11	H11	179.5°	90.0°
C10	C9	C17	H13	1.0°	90.0°
C21	C18	C12	C8	176.7°	90.0°
C21	C18	C12	N3	178.7°	90.0°
C21	C18	C8	C7	2.4°	90.0°
C21	C18	C8	N2	179.1°	90.0°
C18	C21	C28	C29	179.7°	90.0°
C18	C21	C32	H1	0.2°	90.0°
C18	C21	C28	H5	0.3°	90.0°
C28	C21	C18	C12	112.1°	90.0°
C28	C21	C18	C8	64.7°	90.0°
C21	C28	C29	H5	180.0°	90.0°
C28	C21	C32	H1	179.5°	90.0°
C21	C28	C29	H4	179.0°	90.0°
C18	C12	N3	C9	178.2°	90.0°
C18	C12	N3	FE	0.9°	90.0°
C12	C18	C8	C7	179.1°	90.0°
C12	C18	C8	N2	2.5°	90.0°
C18	C12	C11	H11	1.4°	90.0°
C12	N3	C9	C17	178.4°	90.0°
C12	N3	C9	FE	177.3°	90.0°
N3	C12	C18	C8	4.6°	90.0°
C12	N3	FE	N4	178.2°	90.0°
C12	N3	FE	N2	3.1°	90.0°
C12	N3	FE	N1	94.3°	90.0°
N3	C12	C11	H11	179.8°	90.0°
C9	C17	C16	H13	180.0°	90.0°
C17	C9	N3	FE	4.4°	90.0°
C9	C17	C16	C15	178.0°	90.0°
C9	C17	C16	N4	1.1°	90.0°
C17	C9	C10	H12	1.4°	90.0°
N3	C9	C17	C16	1.4°	90.0°
C9	N3	FE	N4	5.1°	90.0°
C9	N3	FE	N2	173.5°	90.0°
C9	N3	FE	N1	82.3°	90.0°
N3	C9	C10	H12	179.3°	90.0°
N3	C9	C17	H13	178.6°	90.0°
C17	C16	C15	N4	179.3°	90.0°
C17	C16	C15	C14	179.8°	90.0°
C17	C16	N4	FE	3.9°	90.0°
C17	C16	N4	C13	179.7°	90.0°
C17	C16	C15	H14	0.2°	90.0°
C18	C8	C7	N2	178.7°	90.0°
C18	C8	N2	FE	3.2°	90.0°
C18	C8	C7	C6	179.0°	90.0°
C18	C8	N2	C5	178.1°	90.0°
C18	C8	C7	H6	1.0°	90.0°
N3	FE	N4	C16	4.9°	90.0°
N3	FE	N4	N2	139.3°	90.0°
N3	FE	N4	N1	178.0°	90.0°
N3	FE	N4	C13	179.6°	90.0°
N3	FE	N2	C8	5.1°	90.0°
N3	FE	N2	N1	178.0°	90.0°
N3	FE	N2	C5	176.5°	90.0°
N3	FE	N1	C1	92.4°	90.0°
N3	FE	N1	C4	93.2°	90.0°
C16	C15	C14	H14	180.0°	90.0°
C15	C16	N4	FE	175.3°	90.0°
C15	C16	N4	C13	1.1°	90.0°
C16	C15	C14	C13	0.3°	90.0°
C15	C16	C17	H13	2.0°	90.0°
C16	C15	C14	H15	179.7°	90.0°
N4	C16	C15	C14	0.5°	90.0°
C16	N4	FE	C13	175.5°	90.0°
C16	N4	FE	N2	134.4°	90.0°
C16	N4	FE	N1	173.1°	90.0°
C16	N4	C13	C14	1.2°	90.0°
C16	N4	C13	C20	177.8°	90.0°
N4	C16	C17	H13	178.8°	90.0°
N4	C16	C15	H14	179.4°	90.0°
C15	C14	C13	N4	0.9°	90.0°
C15	C14	C13	H15	180.0°	90.0°
C15	C14	C13	C20	177.7°	90.0°
N4	FE	N2	C8	144.4°	90.0°
N4	FE	N2	N1	38.7°	90.0°
FE	N4	C13	C14	175.1°	90.0°
FE	N4	C13	C20	1.5°	90.0°
N4	FE	N2	C5	37.2°	90.0°
N4	FE	N1	C1	4.9°	90.0°
N4	FE	N1	C4	179.3°	90.0°
C13	N4	FE	N2	41.1°	90.0°
C13	N4	FE	N1	2.4°	90.0°
N4	C13	C14	C20	176.7°	90.0°
N4	C13	C20	C22	177.1°	90.0°
N4	C13	C20	C1	4.6°	90.0°
N4	C13	C14	H15	179.0°	90.0°
C7	C8	N2	FE	175.5°	90.0°
C8	C7	C6	H6	180.0°	90.0°
C7	C8	N2	C5	3.2°	90.0°
C8	C7	C6	C5	2.6°	90.0°
C8	C7	C6	H7	177.4°	90.0°
C8	N2	FE	C5	178.4°	90.0°
C8	N2	FE	N1	177.0°	90.0°
N2	C8	C7	C6	0.4°	90.0°
C8	N2	C5	C6	5.2°	90.0°
C8	N2	C5	C19	176.1°	90.0°
N2	C8	C7	H6	179.7°	90.0°
FE	N2	C5	C6	173.5°	90.0°
N2	FE	N1	C1	176.3°	90.0°
N2	FE	N1	C4	1.9°	90.0°
FE	N2	C5	C19	2.6°	90.0°
N1	FE	N2	C5	1.4°	90.0°
FE	N1	C1	C20	3.6°	90.0°
FE	N1	C1	C4	175.4°	90.0°
FE	N1	C1	C2	175.7°	90.0°
FE	N1	C4	C19	4.3°	90.0°
FE	N1	C4	C3	175.9°	90.0°
C14	C13	C20	C22	6.7°	90.0°
C14	C13	C20	C1	171.5°	90.0°
C13	C14	C15	H14	179.8°	90.0°
C13	C20	C22	C1	178.3°	90.0°
C13	C20	C22	C27	120.7°	90.0°
C13	C20	C1	N1	1.9°	90.0°
C13	C20	C1	C2	178.9°	90.0°
C20	C13	C14	H15	2.3°	90.0°
C7	C6	C5	N2	5.0°	90.0°
C7	C6	C5	H7	180.0°	90.0°
C7	C6	C5	C19	176.6°	90.0°
N2	C5	C6	C19	171.6°	90.0°
N2	C5	C19	C4	0.4°	90.0°
N2	C5	C6	H7	175.0°	90.0°
N2	C5	C19	H8	179.6°	90.0°
C22	C20	C1	N1	179.9°	90.0°
C22	C20	C1	C2	0.7°	90.0°
C20	C22	C27	C26	179.5°	90.0°
C20	C22	C27	H16	0.5°	90.0°
C20	C22	C23	H20	0.8°	90.0°
C1	C20	C22	C27	57.6°	90.0°
C20	C1	N1	C2	179.3°	90.0°
C20	C1	N1	C4	179.0°	90.0°
C20	C1	C2	C3	179.2°	90.0°
C20	C1	C2	H10	0.8°	90.0°
C28	C29	C30	H3	179.3°	90.0°
C6	C5	C19	C4	170.9°	90.0°
C5	C6	C7	H6	177.4°	90.0°
C6	C5	C19	H8	9.1°	90.0°
C22	C27	C26	C25	0.9°	90.0°
C22	C27	C26	H16	180.0°	90.0°
C22	C27	C26	H17	179.1°	90.0°
C27	C22	C23	H20	177.9°	90.0°
C25	C26	C27	H17	180.0°	90.0°
C25	C26	C27	H16	179.1°	90.0°
C26	C25	C24	H19	180.0°	90.0°
C1	N1	C4	C19	179.8°	90.0°
C1	N1	C4	C3	0.4°	90.0°
N1	C1	C2	C3	0.1°	90.0°
N1	C1	C2	H10	179.9°	90.0°
N1	C4	C19	C5	3.3°	90.0°
C4	N1	C1	C2	0.3°	90.0°
N1	C4	C19	C3	179.8°	90.0°
N1	C4	C3	C2	0.3°	90.0°
N1	C4	C19	H8	176.7°	90.0°
N1	C4	C3	H9	179.7°	90.0°
C5	C19	C4	H8	180.0°	90.0°
C5	C19	C4	C3	176.9°	90.0°
C19	C5	C6	H7	3.4°	90.0°
C1	C2	C3	C4	0.1°	90.0°
C1	C2	C3	H10	180.0°	90.0°
C1	C2	C3	H9	179.9°	90.0°
C19	C4	C3	C2	179.9°	90.0°
C19	C4	C3	H9	0.1°	90.0°
C4	C3	C2	H9	180.0°	90.0°
C3	C4	C19	H8	3.1°	90.0°
C4	C3	C2	H10	179.9°	90.0°
C27	C26	C25	H18	178.7°	90.0°
H1	C32	C31	H2	0.2°	90.0°
H2	C31	C30	H3	0.3°	90.0°
H3	C30	C29	H4	0.7°	90.0°
H4	C29	C28	H5	1.0°	90.0°
H6	C7	C6	H7	2.6°	90.0°
H9	C3	C2	H10	0.1°	90.0°
H11	C11	C10	H12	0.5°	90.0°
H14	C15	C14	H15	0.2°	90.0°
H16	C27	C26	H17	1.0°	90.0°
H17	C26	C25	H18	1.4°	90.0°
H18	C25	C24	H19	0.0°	90.0°
H19	C24	C23	H20	1.7°	90.0°

Release date:	2017-12-06
Definition date:	2017-05-17
Last modified:	2017-12-01
Release status:	REL
Processing site:	PDBJ
Derived from:	5XIB