MT4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.34Å	1.35Å	Aromatic
N1	C3	sing	1.31Å	1.33Å	Aromatic
N3	C20	doub	1.32Å	1.35Å
N3	C21	sing	1.33Å	1.33Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	C3	doub	1.39Å	1.40Å	Aromatic
C5	C1	doub	1.41Å	1.40Å	Aromatic
C5	O3	sing	1.36Å	1.38Å
C6	C7	sing	1.40Å	1.39Å	Aromatic
C6	O1	sing	1.36Å	1.37Å
C6	C9	doub	1.36Å	1.40Å	Aromatic
C7	C8	doub	1.36Å	1.40Å	Aromatic
C7	O2	sing	1.36Å	1.38Å
C8	C2	sing	1.41Å	1.40Å	Aromatic
C10	O2	sing	1.43Å	1.44Å
C13	C12	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C13	F2	sing	1.35Å	1.34Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.39Å	1.40Å	Aromatic
C15	C18	sing	1.48Å	1.41Å
C17	C12	sing	1.39Å	1.40Å	Aromatic
C17	C16	doub	1.38Å	1.40Å	Aromatic
C20	N2	sing	1.36Å	1.41Å
C20	N4	sing	1.37Å	1.35Å
C21	C18	doub	1.39Å	1.40Å
C22	N2	sing	1.47Å	1.49Å
C24	C23	doub	1.39Å	1.40Å	Aromatic
C24	C25	sing	1.38Å	1.40Å	Aromatic
C26	C25	doub	1.38Å	1.40Å	Aromatic
C26	F1	sing	1.35Å	1.35Å
C26	C27	sing	1.38Å	1.39Å	Aromatic
C28	C23	sing	1.39Å	1.40Å	Aromatic
C28	C27	doub	1.38Å	1.39Å	Aromatic
O1	C11	sing	1.43Å	1.43Å
C9	C1	sing	1.40Å	1.39Å	Aromatic
C1	C2	sing	1.42Å	1.40Å	Aromatic
O3	C12	sing	1.36Å	1.37Å
C18	C19	sing	1.42Å	1.40Å
C19	O4	doub	1.22Å	1.23Å
C19	N2	sing	1.35Å	1.41Å
N4	C23	sing	1.40Å	1.34Å
C4	H4	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C17	H17	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
N4	HN4	sing	0.97Å	1.00Å
C25	H25	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C3	121.6°	121.7°
N1	C2	C8	119.8°	120.9°
N1	C2	C1	120.1°	119.9°
N1	C3	C4	120.9°	121.8°
N1	C3	H3	119.6°	119.1°
C20	N3	C21	122.3°	121.5°
N3	C20	N2	118.8°	121.6°
N3	C20	N4	122.0°	119.2°
N3	C21	C18	122.5°	119.8°
N3	C21	H21	118.8°	120.1°
C5	C4	C3	119.8°	119.7°
C4	C5	C1	117.7°	118.0°
C4	C5	O3	123.0°	121.0°
C5	C4	H4	120.1°	120.2°
C3	C4	H4	120.1°	120.1°
C4	C3	H3	119.5°	119.1°
C1	C5	O3	119.3°	121.1°
C5	C1	C9	120.5°	121.3°
C5	C1	C2	119.9°	119.0°
C5	O3	C12	119.6°	118.0°
C7	C6	O1	118.0°	119.7°
C7	C6	C9	120.3°	120.7°
C6	C7	C8	119.7°	120.9°
C6	C7	O2	117.1°	119.5°
O1	C6	C9	121.7°	119.7°
C6	O1	C11	114.4°	117.0°
C6	C9	C1	120.2°	119.7°
C6	C9	H9	119.9°	120.2°
C8	C7	O2	123.2°	119.6°
C7	C8	C2	120.1°	119.8°
C7	C8	H8	119.9°	120.1°
C7	O2	C10	118.2°	116.9°
C8	C2	C1	120.1°	119.2°
C2	C8	H8	119.9°	120.1°
O2	C10	H10	109.5°	109.5°
O2	C10	H10A	109.4°	109.5°
O2	C10	H10B	109.4°	109.5°
C12	C13	C14	122.5°	120.0°
C12	C13	F2	117.7°	120.0°
C13	C12	C17	119.2°	120.1°
C13	C12	O3	117.3°	120.0°
C14	C13	F2	119.8°	120.0°
C13	C14	C15	119.4°	120.0°
C13	C14	H14	120.3°	120.0°
C14	C15	C16	118.0°	119.8°
C14	C15	C18	120.0°	120.1°
C15	C14	H14	120.3°	120.0°
C16	C15	C18	121.8°	120.1°
C15	C16	C17	122.7°	119.9°
C15	C16	H16	118.6°	120.0°
C15	C18	C21	118.5°	120.7°
C15	C18	C19	124.1°	120.7°
C12	C17	C16	118.1°	120.2°
C17	C12	O3	123.5°	120.0°
C12	C17	H17	120.9°	119.9°
C16	C17	H17	120.9°	119.9°
C17	C16	H16	118.7°	120.0°
N2	C20	N4	119.2°	119.2°
C20	N2	C22	120.7°	120.0°
C20	N2	C19	119.5°	120.0°
C20	N4	C23	126.3°	120.0°
C20	N4	HN4	116.9°	120.0°
C21	C18	C19	117.3°	118.5°
C18	C21	H21	118.8°	120.1°
C22	N2	C19	119.8°	120.0°
N2	C22	H22	109.5°	109.5°
N2	C22	H22A	109.4°	109.5°
N2	C22	H22B	109.4°	109.5°
C23	C24	C25	120.1°	119.9°
C24	C23	C28	119.6°	119.9°
C24	C23	N4	119.4°	120.1°
C23	C24	H24	119.9°	120.0°
C24	C25	C26	119.6°	120.1°
C25	C24	H24	119.9°	120.0°
C24	C25	H25	120.2°	119.9°
C25	C26	F1	120.4°	119.9°
C25	C26	C27	120.6°	120.0°
C26	C25	H25	120.2°	120.0°
F1	C26	C27	119.1°	120.0°
C26	C27	C28	119.6°	120.1°
C26	C27	H27	120.2°	119.9°
C23	C28	C27	120.5°	120.0°
C28	C23	N4	121.1°	120.0°
C23	C28	H28	119.7°	120.0°
C27	C28	H28	119.7°	120.0°
C28	C27	H27	120.2°	120.0°
O1	C11	H11	109.5°	109.5°
O1	C11	H11A	109.4°	109.5°
O1	C11	H11B	109.5°	109.4°
C9	C1	C2	119.6°	119.8°
C1	C9	H9	119.9°	120.2°
C18	C19	O4	121.7°	120.7°
C18	C19	N2	119.5°	118.6°
O4	C19	N2	118.8°	120.7°
C23	N4	HN4	116.9°	120.0°
H10	C10	H10A	109.5°	109.4°
H10	C10	H10B	109.5°	109.4°
H10A	C10	H10B	109.5°	109.4°
H22	C22	H22A	109.4°	109.4°
H22	C22	H22B	109.4°	109.5°
H22A	C22	H22B	109.6°	109.5°
H11	C11	H11A	109.5°	109.5°
H11	C11	H11B	109.4°	109.5°
H11A	C11	H11B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C3	C4	0.3°	0.0°
N1	C2	C1	C5	0.4°	0.0°
N1	C2	C8	C7	179.3°	180.0°
N1	C2	C8	C1	179.5°	180.0°
N1	C2	C1	C9	179.8°	180.0°
N1	C2	C8	H8	0.7°	0.0°
C2	N1	C3	H3	179.7°	180.0°
N1	C3	C4	C5	0.8°	0.0°
N1	C3	C4	H3	180.0°	180.0°
C3	N1	C2	C8	179.9°	180.0°
C3	N1	C2	C1	0.3°	0.0°
N1	C3	C4	H4	179.2°	180.0°
N3	C20	N2	N4	179.7°	179.9°
C20	N3	C21	C18	1.6°	0.1°
N3	C20	N2	C22	179.6°	179.9°
N3	C20	N2	C19	0.1°	0.1°
N3	C20	N4	C23	16.0°	5.2°
C20	N3	C21	H21	178.4°	180.0°
N3	C20	N4	HN4	164.0°	174.8°
N3	C21	C18	C15	178.2°	179.9°
C21	N3	C20	N2	0.3°	0.1°
C21	N3	C20	N4	180.0°	180.0°
N3	C21	C18	H21	180.0°	179.9°
N3	C21	C18	C19	2.3°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C4	C5	C1	O3	179.7°	179.9°
C4	C5	C1	C9	179.7°	180.0°
C4	C5	C1	C2	0.1°	0.0°
C4	C5	O3	C12	13.6°	4.9°
C5	C4	C3	H3	179.2°	180.0°
C3	C4	C5	C1	0.7°	0.0°
C3	C4	C5	O3	179.6°	180.0°
C5	C1	C9	C6	179.8°	179.9°
C5	C1	C2	C8	179.9°	180.0°
C5	C1	C9	C2	179.9°	180.0°
C1	C5	O3	C12	166.7°	175.1°
C1	C5	C4	H4	179.3°	180.0°
C5	C1	C9	H9	0.2°	0.0°
C5	O3	C12	C13	114.7°	85.8°
C5	O3	C12	C17	66.5°	94.3°
O3	C5	C1	C9	0.0°	0.0°
O3	C5	C1	C2	179.8°	180.0°
O3	C5	C4	H4	0.4°	0.1°
C7	C6	O1	C9	179.6°	180.0°
C6	C7	C8	O2	179.0°	180.0°
C6	C7	C8	C2	0.6°	0.1°
C6	C7	O2	C10	175.0°	180.0°
C7	C6	O1	C11	177.4°	180.0°
C7	C6	C9	C1	0.0°	0.1°
C6	C7	C8	H8	179.3°	180.0°
C7	C6	C9	H9	179.9°	180.0°
O1	C6	C7	C8	179.8°	180.0°
O1	C6	C7	O2	0.8°	0.0°
O1	C6	C9	C1	179.7°	180.0°
C6	O1	C11	H11	161.8°	60.0°
C6	O1	C11	H11A	41.8°	60.1°
C6	O1	C11	H11B	78.2°	180.0°
O1	C6	C9	H9	0.3°	0.0°
C9	C6	C7	C8	0.5°	0.0°
C9	C6	C7	O2	179.6°	180.0°
C9	C6	O1	C11	2.9°	0.1°
C6	C9	C1	H9	180.0°	179.9°
C6	C9	C1	C2	0.3°	0.1°
C7	C8	C2	H8	180.0°	179.9°
C8	C7	O2	C10	6.0°	0.0°
C7	C8	C2	C1	0.3°	0.0°
O2	C7	C8	C2	179.6°	180.0°
O2	C7	C8	H8	0.4°	0.1°
C7	O2	C10	H10	22.6°	60.0°
C7	O2	C10	H10A	97.4°	60.0°
C7	O2	C10	H10B	142.6°	180.0°
C8	C2	C1	C9	0.2°	0.0°
O2	C10	H10	H10A	120.0°	120.1°
O2	C10	H10	H10B	120.0°	120.0°
O2	C10	H10A	H10B	120.0°	120.0°
C12	C13	C14	F2	179.9°	179.8°
C12	C13	C14	C15	0.8°	0.0°
C13	C12	C17	O3	178.9°	179.9°
C13	C12	C17	C16	0.8°	0.1°
C13	C12	C17	H17	179.2°	180.0°
C12	C13	C14	H14	179.3°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.6°	0.1°
C13	C14	C15	C18	177.4°	180.0°
C14	C13	C12	C17	0.4°	0.0°
C14	C13	C12	O3	179.3°	179.9°
F2	C13	C14	C15	179.3°	179.8°
F2	C13	C12	C17	179.7°	179.8°
F2	C13	C12	O3	0.8°	0.3°
F2	C13	C14	H14	0.7°	0.2°
C14	C15	C16	C18	175.7°	179.9°
C14	C15	C16	C17	2.1°	0.1°
C14	C15	C18	C21	24.0°	65.0°
C14	C15	C18	C19	160.4°	115.0°
C14	C15	C16	H16	177.9°	180.0°
C15	C16	C17	C12	1.7°	0.1°
C15	C16	C17	H16	180.0°	179.9°
C16	C15	C18	C21	151.7°	115.1°
C16	C15	C18	C19	24.0°	64.9°
C15	C16	C17	H17	178.2°	180.0°
C16	C15	C14	H14	178.4°	179.9°
C18	C15	C16	C17	177.8°	180.0°
C15	C18	C21	C19	175.9°	180.0°
C15	C18	C19	O4	3.3°	0.1°
C15	C18	C19	N2	177.4°	180.0°
C15	C18	C21	H21	1.8°	0.0°
C18	C15	C14	H14	2.6°	0.0°
C18	C15	C16	H16	2.1°	0.1°
C12	C17	C16	H17	180.0°	179.9°
C12	C17	C16	H16	178.2°	180.0°
C16	C17	C12	O3	179.7°	180.0°
C20	N2	C22	C19	179.5°	180.0°
C20	N2	C19	C18	0.6°	0.0°
C20	N2	C19	O4	179.9°	179.9°
N2	C20	N4	C23	164.4°	174.8°
C20	N2	C22	H22	149.9°	90.1°
C20	N2	C22	H22A	29.9°	150.0°
C20	N2	C22	H22B	90.2°	30.0°
N2	C20	N4	HN4	15.6°	5.3°
N4	C20	N2	C22	0.0°	0.0°
C20	N4	C23	C24	130.4°	146.1°
C20	N4	C23	C28	50.5°	33.9°
N4	C20	N2	C19	179.5°	180.0°
C20	N4	C23	HN4	180.0°	180.0°
C21	C18	C19	O4	179.0°	179.9°
C21	C18	C19	N2	1.7°	0.0°
C22	N2	C19	C18	178.9°	180.0°
C22	N2	C19	O4	0.4°	0.1°
N2	C22	H22	H22A	120.0°	120.0°
N2	C22	H22	H22B	120.0°	120.1°
N2	C22	H22A	H22B	120.0°	120.0°
C23	C24	C25	H24	180.0°	179.7°
C23	C24	C25	C26	0.6°	0.0°
C24	C23	C28	N4	179.1°	180.0°
C24	C23	C28	C27	0.3°	0.0°
C24	C23	C28	H28	179.8°	180.0°
C24	C23	N4	HN4	49.6°	33.9°
C23	C24	C25	H25	179.4°	180.0°
C24	C25	C26	H25	180.0°	180.0°
C24	C25	C26	F1	179.8°	180.0°
C24	C25	C26	C27	0.1°	0.0°
C25	C24	C23	C28	0.6°	0.0°
C25	C24	C23	N4	179.8°	180.0°
C25	C26	F1	C27	179.9°	179.9°
C25	C26	C27	C28	0.3°	0.1°
C26	C25	C24	H24	179.4°	179.7°
C25	C26	C27	H27	179.7°	180.0°
F1	C26	C27	C28	179.8°	180.0°
F1	C26	C25	H25	0.2°	0.0°
F1	C26	C27	H27	0.2°	0.1°
C26	C27	C28	C23	0.2°	0.1°
C26	C27	C28	H27	180.0°	179.9°
C26	C27	C28	H28	179.8°	180.0°
C27	C26	C25	H25	179.9°	179.9°
C23	C28	C27	H28	180.0°	179.9°
C28	C23	C24	H24	179.4°	179.7°
C28	C23	N4	HN4	129.5°	146.1°
C23	C28	C27	H27	179.8°	180.0°
C27	C28	C23	N4	179.4°	180.0°
O1	C11	H11	H11A	120.0°	120.0°
O1	C11	H11	H11B	120.0°	120.0°
O1	C11	H11A	H11B	120.0°	119.9°
C1	C2	C8	H8	179.7°	180.0°
C2	C1	C9	H9	179.7°	180.0°
O3	C12	C17	H17	0.3°	0.1°
C18	C19	O4	N2	179.3°	179.9°
C19	C18	C21	H21	177.8°	180.0°
C19	N2	C22	H22	30.6°	90.0°
C19	N2	C22	H22A	150.6°	30.0°
C19	N2	C22	H22B	89.3°	150.0°
N4	C23	C24	H24	0.2°	0.3°
N4	C23	C28	H28	0.6°	0.0°
H4	C4	C3	H3	0.8°	0.0°
H10	C10	H10A	H10B	120.0°	119.9°
H17	C17	C16	H16	1.8°	0.1°
H22	C22	H22A	H22B	120.0°	120.0°
H24	C24	C25	H25	0.6°	0.3°
H28	C28	C27	H27	0.2°	0.1°
H11	C11	H11A	H11B	120.0°	120.1°

Definition date:	2008-09-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3EFK