QRE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S22	C21	doub	1.71Å	1.56Å
N23	C21	sing	1.35Å	1.33Å
C21	N2	sing	1.35Å	1.34Å
N2	C17	sing	1.40Å	1.37Å
C16	C17	doub	1.39Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C1	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.40Å	1.39Å	Aromatic
C14	C19	sing	1.40Å	1.50Å	Aromatic
C14	C10	sing	1.51Å	1.50Å
O1	C1	sing	1.36Å	1.36Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.48Å	1.50Å
C11	C10	sing	1.50Å	1.50Å
C11	C3	doub	1.39Å	1.49Å	Aromatic
C10	C9	sing	1.50Å	1.50Å
O5	C20	doub	1.22Å	1.25Å
C2	C3	sing	1.39Å	1.39Å	Aromatic
C20	O4	sing	1.35Å	1.25Å
C3	O2	sing	1.35Å	1.37Å
C9	C8	doub	1.38Å	1.40Å	Aromatic
C9	C4	sing	1.39Å	1.50Å	Aromatic
O2	C4	sing	1.35Å	1.37Å
C8	C7	sing	1.38Å	1.40Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C6	O3	sing	1.36Å	1.36Å
O4	H1	sing	0.97Å	0.95Å
C18	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
O3	H8	sing	0.97Å	0.95Å
C5	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
O1	H13	sing	0.97Å	0.95Å
N2	H14	sing	0.97Å	1.00Å
N23	H15	sing	0.97Å	1.00Å
N23	C22	sing	1.46Å	40.95Å
C22	C23	sing	1.53Å	0.00Å
C23	C24	sing	1.53Å	0.00Å
C24	C25	sing	1.53Å	0.00Å
C25	C26	sing	1.53Å	0.00Å
C26	C27	sing	1.51Å	0.00Å
C27	O7	sing	1.34Å	0.00Å
C27	O6	doub	1.21Å	0.00Å
C22	H16	sing	1.09Å	0.00Å
C22	H17	sing	1.09Å	0.00Å
C23	H18	sing	1.09Å	0.00Å
C23	H19	sing	1.09Å	0.00Å
C24	H20	sing	1.09Å	0.00Å
C24	H21	sing	1.09Å	0.00Å
C25	H22	sing	1.09Å	0.00Å
C25	H23	sing	1.09Å	0.00Å
C26	H24	sing	1.09Å	0.00Å
C26	H25	sing	1.09Å	0.00Å
O7	H26	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S22	C21	N23	116.5°	120.0°
S22	C21	N2	125.1°	120.1°
N23	C21	N2	118.3°	119.9°
C21	N23	H15	142.3°	120.0°
C21	N23	C22	75.3°	120.0°
C21	N2	C17	128.5°	120.0°
C21	N2	H14	115.8°	120.1°
N2	C17	C16	125.8°	120.0°
N2	C17	C18	115.3°	120.0°
C17	N2	H14	115.8°	120.0°
C17	C16	C15	121.5°	120.2°
C16	C17	C18	118.8°	120.0°
C17	C16	H3	119.2°	119.9°
C16	C15	C14	121.6°	120.3°
C15	C16	H3	119.3°	119.9°
C16	C15	H4	119.2°	119.9°
C17	C18	C19	122.1°	119.8°
C17	C18	H2	119.0°	120.1°
C15	C14	C19	117.0°	120.0°
C15	C14	C10	117.8°	120.0°
C14	C15	H4	119.2°	119.8°
C12	C13	C1	121.1°	120.0°
C13	C12	C11	120.0°	120.3°
C13	C12	H11	120.0°	119.9°
C12	C13	H12	119.5°	120.0°
C13	C1	O1	118.9°	120.1°
C13	C1	C2	121.5°	119.9°
C1	C13	H12	119.5°	120.0°
C12	C11	C10	122.3°	119.3°
C12	C11	C3	118.3°	119.9°
C11	C12	H11	120.0°	119.9°
C18	C19	C14	119.0°	119.7°
C18	C19	C20	116.4°	120.1°
C19	C18	H2	119.0°	120.1°
C19	C14	C10	125.2°	120.0°
C14	C19	C20	124.6°	120.2°
C14	C10	C11	110.0°	109.3°
C14	C10	C9	114.6°	109.3°
C14	C10	H5	107.4°	109.3°
O1	C1	C2	119.5°	120.0°
C1	O1	H13	109.5°	114.0°
C1	C2	C3	119.6°	120.1°
C1	C2	H10	120.2°	120.0°
C19	C20	O5	118.6°	120.0°
C19	C20	O4	119.3°	120.0°
C10	C11	C3	119.4°	120.8°
C11	C10	C9	109.8°	110.5°
C11	C10	H5	107.4°	109.2°
C11	C3	C2	119.5°	119.8°
C11	C3	O2	120.0°	121.0°
C10	C9	C8	122.7°	119.3°
C10	C9	C4	119.4°	120.8°
C9	C10	H5	107.4°	109.2°
O5	C20	O4	122.1°	120.0°
C2	C3	O2	120.5°	119.2°
C3	C2	H10	120.2°	119.9°
C20	O4	H1	109.5°	117.0°
C3	O2	C4	117.5°	120.1°
C8	C9	C4	117.8°	119.9°
C9	C8	C7	120.4°	120.3°
C9	C8	H6	119.8°	119.8°
C9	C4	O2	119.7°	121.0°
C9	C4	C5	119.8°	119.8°
O2	C4	C5	120.6°	119.2°
C8	C7	C6	121.2°	120.0°
C7	C8	H6	119.8°	119.9°
C8	C7	H7	119.4°	120.0°
C4	C5	C6	119.7°	120.1°
C4	C5	H9	120.1°	120.0°
C7	C6	C5	121.1°	119.9°
C7	C6	O3	119.2°	120.0°
C6	C7	H7	119.4°	120.1°
C5	C6	O3	119.7°	120.1°
C6	C5	H9	120.2°	120.0°
C6	O3	H8	109.5°	114.0°
H15	N23	C22	142.3°	120.0°
N23	C22	C23	90.0°	109.5°
N23	C22	H16	90.0°	109.5°
N23	C22	H17	90.0°	109.5°
C22	C23	C24	90.0°	109.5°
C23	C22	H16	90.0°	109.4°
C23	C22	H17	90.0°	109.5°
C22	C23	H18	90.0°	109.4°
C22	C23	H19	90.0°	109.5°
C23	C24	C25	90.0°	109.5°
C24	C23	H18	90.0°	109.4°
C24	C23	H19	90.0°	109.5°
C23	C24	H20	90.0°	109.5°
C23	C24	H21	90.0°	109.5°
C24	C25	C26	90.0°	109.5°
C25	C24	H20	90.0°	109.5°
C25	C24	H21	90.0°	109.5°
C24	C25	H22	90.0°	109.5°
C24	C25	H23	90.0°	109.5°
C25	C26	C27	90.0°	109.5°
C26	C25	H22	90.0°	109.5°
C26	C25	H23	90.0°	109.5°
C25	C26	H24	90.0°	109.5°
C25	C26	H25	90.0°	109.5°
C26	C27	O7	90.0°	120.0°
C26	C27	O6	90.0°	120.0°
C27	C26	H24	90.0°	109.5°
C27	C26	H25	90.0°	109.5°
O7	C27	O6	90.0°	120.0°
C27	O7	H26	90.0°	117.0°
H16	C22	H17	90.0°	109.5°
H18	C23	H19	90.0°	109.5°
H20	C24	H21	90.0°	109.4°
H22	C25	H23	90.0°	109.4°
H24	C26	H25	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S22	C21	N23	N2	179.9°	179.9°
S22	C21	N2	C17	1.1°	4.3°
S22	C21	N2	H14	178.9°	175.6°
S22	C21	N23	H15	170.6°	180.0°
S22	C21	N23	C22	9.5°	0.0°
N23	C21	N2	C17	178.8°	175.6°
N23	C21	N2	H14	1.2°	4.4°
C21	N23	H15	C22	179.9°	180.0°
C21	N23	C22	C23	90.0°	179.9°
C21	N23	C22	H16	90.0°	60.0°
C21	N23	C22	H17	90.0°	60.0°
C21	N2	C17	H14	180.0°	180.0°
C21	N2	C17	C16	2.4°	134.2°
C21	N2	C17	C18	177.0°	45.8°
N2	C21	N23	H15	9.3°	0.1°
N2	C21	N23	C22	170.6°	180.0°
N2	C17	C16	C18	179.3°	180.0°
N2	C17	C16	C15	179.5°	180.0°
N2	C17	C18	C19	179.6°	180.0°
N2	C17	C18	H2	0.4°	0.1°
N2	C17	C16	H3	0.5°	0.0°
C17	C16	C15	H3	180.0°	180.0°
C17	C16	C15	C14	0.4°	0.3°
C16	C17	C18	C19	0.2°	0.0°
C16	C17	C18	H2	179.8°	179.9°
C17	C16	C15	H4	179.6°	180.0°
C16	C17	N2	H14	177.6°	45.8°
C15	C16	C17	C18	0.1°	0.0°
C16	C15	C14	H4	180.0°	179.7°
C16	C15	C14	C19	0.7°	0.6°
C16	C15	C14	C10	179.4°	180.0°
C17	C18	C19	H2	180.0°	179.9°
C17	C18	C19	C14	0.2°	0.3°
C17	C18	C19	C20	180.0°	180.0°
C18	C17	C16	H3	179.8°	180.0°
C18	C17	N2	H14	3.0°	134.2°
C15	C14	C19	C18	0.7°	0.6°
C15	C14	C19	C10	178.6°	179.4°
C15	C14	C19	C20	179.6°	179.6°
C15	C14	C10	C11	109.6°	60.8°
C15	C14	C10	C9	126.1°	60.3°
C14	C15	C16	H3	179.7°	179.7°
C15	C14	C10	H5	7.0°	179.7°
C12	C13	C1	H12	180.0°	180.0°
C13	C12	C11	H11	180.0°	180.0°
C12	C13	C1	O1	179.9°	180.0°
C12	C13	C1	C2	0.0°	0.0°
C13	C12	C11	C10	179.9°	180.0°
C13	C12	C11	C3	0.7°	0.0°
C1	C13	C12	C11	0.3°	0.0°
C13	C1	O1	C2	179.8°	180.0°
C13	C1	C2	C3	0.1°	0.0°
C13	C1	C2	H10	179.9°	180.0°
C1	C13	C12	H11	179.7°	180.0°
C13	C1	O1	H13	180.0°	90.0°
C12	C11	C10	C14	24.9°	77.6°
C12	C11	C10	C3	179.4°	180.0°
C12	C11	C10	C9	151.9°	162.2°
C12	C11	C3	C2	0.8°	0.1°
C12	C11	C3	O2	179.8°	179.9°
C12	C11	C10	H5	91.6°	42.0°
C11	C12	C13	H12	179.7°	179.9°
C18	C19	C14	C20	179.8°	179.8°
C18	C19	C14	C10	179.2°	180.0°
C18	C19	C20	O5	88.5°	134.3°
C18	C19	C20	O4	89.6°	46.1°
C19	C14	C10	C11	69.0°	119.8°
C19	C14	C10	C9	55.3°	119.1°
C14	C19	C20	O5	91.8°	45.9°
C14	C19	C20	O4	90.2°	133.7°
C14	C19	C18	H2	179.8°	179.8°
C19	C14	C15	H4	179.3°	179.7°
C19	C14	C10	H5	174.5°	0.3°
C10	C14	C19	C20	1.0°	0.2°
C14	C10	C11	C9	127.0°	120.3°
C14	C10	C11	H5	116.5°	119.5°
C14	C10	C11	C3	155.7°	102.4°
C14	C10	C9	H5	119.1°	119.5°
C14	C10	C9	C8	28.1°	77.7°
C14	C10	C9	C4	153.1°	102.3°
C10	C14	C15	H4	0.6°	0.3°
O1	C1	C2	C3	179.7°	180.0°
O1	C1	C2	H10	0.3°	0.0°
O1	C1	C13	H12	0.1°	0.1°
C1	C2	C3	C11	0.5°	0.0°
C1	C2	C3	H10	180.0°	180.0°
C1	C2	C3	O2	179.5°	179.9°
C2	C1	C13	H12	180.0°	179.9°
C2	C1	O1	H13	0.1°	90.0°
C19	C20	O5	O4	178.0°	179.6°
C19	C20	O4	H1	178.0°	179.7°
C20	C19	C18	H2	0.0°	0.0°
C11	C10	C9	H5	116.5°	120.2°
C10	C11	C3	C2	179.8°	180.0°
C10	C11	C3	O2	0.8°	0.1°
C11	C10	C9	C8	152.5°	162.1°
C11	C10	C9	C4	28.8°	17.9°
C10	C11	C12	H11	0.1°	0.0°
C3	C11	C10	C9	28.7°	17.9°
C11	C3	C2	O2	179.0°	180.0°
C11	C3	O2	C4	30.5°	20.6°
C3	C11	C10	H5	87.8°	138.1°
C11	C3	C2	H10	179.5°	179.9°
C3	C11	C12	H11	179.3°	180.0°
C10	C9	C8	C4	178.8°	180.0°
C10	C9	C4	O2	0.9°	0.1°
C10	C9	C8	C7	179.9°	179.9°
C10	C9	C4	C5	180.0°	179.9°
C10	C9	C8	H6	0.1°	0.1°
O5	C20	O4	H1	0.0°	0.1°
C2	C3	O2	C4	148.5°	159.5°
C3	O2	C4	C9	30.3°	20.5°
C3	O2	C4	C5	148.8°	159.5°
O2	C3	C2	H10	0.5°	0.1°
C8	C9	C4	O2	179.7°	179.9°
C9	C8	C7	H6	180.0°	180.0°
C8	C9	C4	C5	1.1°	0.1°
C9	C8	C7	C6	0.7°	0.0°
C8	C9	C10	H5	91.0°	41.8°
C9	C8	C7	H7	179.4°	180.0°
C9	C4	O2	C5	179.1°	180.0°
C4	C9	C8	C7	1.1°	0.1°
C9	C4	C5	C6	0.6°	0.0°
C4	C9	C10	H5	87.7°	138.2°
C4	C9	C8	H6	178.9°	179.9°
C9	C4	C5	H9	179.3°	179.9°
O2	C4	C5	C6	179.8°	180.0°
O2	C4	C5	H9	0.2°	0.1°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	0.1°	0.0°
C8	C7	C6	O3	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.0°
C4	C5	C6	H9	180.0°	180.0°
C4	C5	C6	O3	180.0°	180.0°
C7	C6	C5	O3	179.9°	180.0°
C6	C7	C8	H6	179.3°	180.0°
C7	C6	O3	H8	180.0°	90.0°
C7	C6	C5	H9	179.8°	180.0°
C5	C6	C7	H7	179.9°	180.0°
C5	C6	O3	H8	0.1°	90.0°
O3	C6	C7	H7	0.0°	0.1°
O3	C6	C5	H9	0.1°	0.0°
H3	C16	C15	H4	0.3°	0.0°
H6	C8	C7	H7	0.7°	0.0°
H11	C12	C13	H12	0.3°	0.1°
H15	N23	C22	C23	90.0°	0.0°
H15	N23	C22	H16	90.0°	119.9°
H15	N23	C22	H17	90.0°	120.0°
N23	C22	C23	H16	90.0°	120.0°
N23	C22	C23	H17	90.0°	120.0°
N23	C22	C23	C24	90.0°	180.0°
N23	C22	H16	H17	90.0°	120.1°
N23	C22	C23	H18	90.0°	60.0°
N23	C22	C23	H19	90.0°	60.0°
C22	C23	C24	H18	90.0°	119.9°
C22	C23	C24	H19	90.0°	120.0°
C22	C23	C24	C25	90.0°	180.0°
C23	C22	H16	H17	90.0°	120.0°
C22	C23	H18	H19	90.0°	120.0°
C22	C23	C24	H20	90.0°	60.0°
C22	C23	C24	H21	90.0°	60.0°
C23	C24	C25	H20	90.0°	120.0°
C23	C24	C25	H21	90.0°	120.0°
C23	C24	C25	C26	90.0°	180.0°
C24	C23	C22	H16	90.0°	60.0°
C24	C23	C22	H17	90.0°	60.0°
C24	C23	H18	H19	90.0°	120.0°
C23	C24	H20	H21	90.0°	120.0°
C23	C24	C25	H22	90.0°	60.0°
C23	C24	C25	H23	90.0°	60.0°
C24	C25	C26	H22	90.0°	120.0°
C24	C25	C26	H23	90.0°	120.0°
C24	C25	C26	C27	90.0°	180.0°
C25	C24	C23	H18	90.0°	60.0°
C25	C24	C23	H19	90.0°	60.0°
C25	C24	H20	H21	90.0°	120.0°
C24	C25	H22	H23	90.0°	120.0°
C24	C25	C26	H24	90.0°	60.0°
C24	C25	C26	H25	90.0°	60.0°
C25	C26	C27	H24	90.0°	120.0°
C25	C26	C27	H25	90.0°	120.0°
C25	C26	C27	O7	90.0°	180.0°
C25	C26	C27	O6	90.0°	0.1°
C26	C25	C24	H20	90.0°	60.0°
C26	C25	C24	H21	90.0°	60.0°
C26	C25	H22	H23	90.0°	120.0°
C25	C26	H24	H25	90.0°	120.0°
C26	C27	O7	O6	90.0°	180.0°
C27	C26	C25	H22	90.0°	60.0°
C27	C26	C25	H23	90.0°	60.0°
C27	C26	H24	H25	90.0°	120.0°
C26	C27	O7	H26	90.0°	179.9°
O7	C27	C26	H24	90.0°	60.0°
O7	C27	C26	H25	90.0°	60.0°
O6	C27	C26	H24	90.0°	120.0°
O6	C27	C26	H25	90.0°	120.0°
O6	C27	O7	H26	90.0°	0.0°
H16	C22	C23	H18	90.0°	180.0°
H16	C22	C23	H19	90.0°	60.0°
H17	C22	C23	H18	90.0°	60.0°
H17	C22	C23	H19	90.0°	180.0°
H18	C23	C24	H20	90.0°	180.0°
H18	C23	C24	H21	90.0°	60.0°
H19	C23	C24	H20	90.0°	60.0°
H19	C23	C24	H21	90.0°	180.0°
H20	C24	C25	H22	90.0°	180.0°
H20	C24	C25	H23	90.0°	60.0°
H21	C24	C25	H22	90.0°	60.0°
H21	C24	C25	H23	90.0°	180.0°
H22	C25	C26	H24	90.0°	180.0°
H22	C25	C26	H25	90.0°	60.0°
H23	C25	C26	H24	90.0°	60.0°
H23	C25	C26	H25	90.0°	180.0°

Release date:	2021-06-09
Definition date:	2020-07-29
Last modified:	2021-06-04
Release status:	REL
Processing site:	PDBE
Derived from:	6ZW0