MT3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C8	sing	1.35Å	1.41Å
N1	C29	sing	1.47Å	1.49Å
N1	C9	sing	1.35Å	1.41Å
N3	C22	doub	1.34Å	1.34Å	Aromatic
N3	C23	sing	1.31Å	1.32Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.42Å	1.40Å
C7	C10	doub	1.38Å	1.39Å
C7	C14	sing	1.48Å	1.41Å
C8	O4	doub	1.22Å	1.23Å
C10	N2	sing	1.33Å	1.33Å
C13	C12	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C15	C14	doub	1.39Å	1.40Å	Aromatic
C17	C22	sing	1.42Å	1.39Å	Aromatic
C17	C18	sing	1.40Å	1.40Å	Aromatic
C17	C25	doub	1.41Å	1.39Å	Aromatic
C20	C21	doub	1.36Å	1.40Å	Aromatic
C20	O2	sing	1.36Å	1.37Å
C20	C19	sing	1.40Å	1.39Å	Aromatic
C21	C22	sing	1.40Å	1.40Å	Aromatic
C24	C23	doub	1.39Å	1.39Å	Aromatic
C24	C25	sing	1.38Å	1.39Å	Aromatic
C26	O1	sing	1.43Å	1.43Å
C28	C9	sing	1.51Å	1.53Å
C28	C1	sing	1.51Å	1.52Å
C27	O2	sing	1.43Å	1.43Å
C19	O1	sing	1.36Å	1.37Å
C19	C18	doub	1.36Å	1.40Å	Aromatic
C25	O3	sing	1.36Å	1.37Å
O3	C11	sing	1.36Å	1.37Å
C11	C12	sing	1.39Å	1.39Å	Aromatic
C11	C16	doub	1.39Å	1.39Å	Aromatic
C12	F1	sing	1.35Å	1.34Å
N2	C9	doub	1.31Å	1.34Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
C26	H26B	sing	1.09Å	1.10Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
C27	H27	sing	1.09Å	1.10Å
C27	H27A	sing	1.09Å	1.10Å
C27	H27B	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C29	H29	sing	1.09Å	1.10Å
C29	H29A	sing	1.09Å	1.10Å
C29	H29B	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N1	C29	119.9°	119.9°
C8	N1	C9	118.7°	120.2°
N1	C8	C7	119.8°	118.4°
N1	C8	O4	119.2°	120.8°
C29	N1	C9	121.4°	119.9°
N1	C29	H29	109.5°	109.5°
N1	C29	H29A	109.5°	109.5°
N1	C29	H29B	109.5°	109.4°
N1	C9	C28	122.7°	119.1°
N1	C9	N2	119.5°	121.9°
C22	N3	C23	122.0°	121.7°
N3	C22	C17	119.8°	119.9°
N3	C22	C21	120.2°	120.9°
N3	C23	C24	120.7°	121.8°
N3	C23	H23	119.7°	119.1°
C5	C4	C3	120.3°	120.0°
C4	C5	C6	120.0°	120.0°
C5	C4	H4	119.8°	120.1°
C4	C5	H5	120.0°	120.0°
C4	C3	C2	119.6°	120.0°
C3	C4	H4	119.8°	120.0°
C4	C3	H3	120.2°	120.0°
C5	C6	C1	119.5°	120.0°
C6	C5	H5	120.1°	120.0°
C5	C6	H6	120.3°	120.0°
C6	C1	C28	118.3°	119.9°
C6	C1	C2	120.6°	120.1°
C1	C6	H6	120.2°	120.1°
C8	C7	C10	117.7°	118.3°
C8	C7	C14	123.0°	120.9°
C7	C8	O4	121.0°	120.7°
C10	C7	C14	119.3°	120.8°
C7	C10	N2	121.8°	119.6°
C7	C10	H10	119.1°	120.3°
C7	C14	C13	123.2°	120.1°
C7	C14	C15	118.7°	120.0°
C10	N2	C9	122.5°	121.7°
N2	C10	H10	119.1°	120.2°
C12	C13	C14	119.8°	119.9°
C13	C12	C11	121.5°	120.0°
C13	C12	F1	119.7°	120.1°
C12	C13	H13	120.1°	120.0°
C13	C14	C15	118.1°	119.9°
C14	C13	H13	120.1°	120.1°
C16	C15	C14	122.4°	119.9°
C15	C16	C11	118.8°	120.1°
C16	C15	H15	118.8°	120.0°
C15	C16	H16	120.6°	119.9°
C14	C15	H15	118.8°	120.1°
C22	C17	C18	119.5°	119.8°
C22	C17	C25	119.5°	118.9°
C17	C22	C21	120.0°	119.2°
C18	C17	C25	121.0°	121.3°
C17	C18	C19	120.7°	119.7°
C17	C18	H18	119.6°	120.1°
C17	C25	C24	118.6°	118.0°
C17	C25	O3	119.0°	121.0°
C21	C20	O2	123.0°	119.6°
C21	C20	C19	119.7°	120.9°
C20	C21	C22	120.3°	119.8°
C20	C21	H21	119.8°	120.1°
O2	C20	C19	117.3°	119.5°
C20	O2	C27	117.3°	117.0°
C20	C19	O1	118.1°	119.7°
C20	C19	C18	119.6°	120.7°
C22	C21	H21	119.8°	120.1°
C23	C24	C25	119.5°	119.7°
C23	C24	H24	120.2°	120.2°
C24	C23	H23	119.6°	119.0°
C24	C25	O3	122.5°	121.0°
C25	C24	H24	120.3°	120.2°
C26	O1	C19	116.2°	117.0°
O1	C26	H26	109.5°	109.4°
O1	C26	H26A	109.5°	109.5°
O1	C26	H26B	109.5°	109.5°
C9	C28	C1	115.8°	109.5°
C28	C9	N2	117.8°	119.0°
C9	C28	H28	107.4°	109.5°
C9	C28	H28A	106.0°	109.5°
C28	C1	C2	121.0°	120.0°
C1	C28	H28	107.4°	109.5°
C1	C28	H28A	106.0°	109.5°
O2	C27	H27	109.5°	109.5°
O2	C27	H27A	109.5°	109.5°
O2	C27	H27B	109.4°	109.4°
O1	C19	C18	122.2°	119.6°
C19	C18	H18	119.6°	120.2°
C25	O3	C11	121.7°	118.0°
O3	C11	C12	118.7°	119.9°
O3	C11	C16	121.8°	120.0°
C12	C11	C16	119.5°	120.1°
C11	C12	F1	118.9°	119.9°
C11	C16	H16	120.6°	120.0°
C1	C2	C3	120.0°	120.0°
C1	C2	H2	120.0°	120.0°
C3	C2	H2	120.0°	120.0°
C2	C3	H3	120.2°	120.0°
H26	C26	H26A	109.5°	109.4°
H26	C26	H26B	109.4°	109.5°
H26A	C26	H26B	109.5°	109.5°
H28	C28	H28A	114.6°	109.4°
H27	C27	H27A	109.5°	109.5°
H27	C27	H27B	109.4°	109.5°
H27A	C27	H27B	109.5°	109.5°
H29	C29	H29A	109.5°	109.5°
H29	C29	H29B	109.5°	109.5°
H29A	C29	H29B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N1	C29	C9	179.6°	179.7°
N1	C8	C7	O4	179.2°	180.0°
N1	C8	C7	C10	1.0°	0.0°
N1	C8	C7	C14	178.0°	180.0°
C8	N1	C9	C28	178.6°	179.9°
C8	N1	C9	N2	0.9°	0.0°
C8	N1	C29	H29	148.0°	0.0°
C8	N1	C29	H29A	92.0°	120.0°
C8	N1	C29	H29B	28.0°	120.0°
C29	N1	C8	C7	179.6°	180.0°
C29	N1	C8	O4	0.3°	0.0°
C29	N1	C9	C28	1.8°	0.3°
C29	N1	C9	N2	179.5°	179.8°
N1	C29	H29	H29A	120.0°	120.0°
N1	C29	H29	H29B	120.0°	120.0°
N1	C29	H29A	H29B	120.0°	120.0°
C9	N1	C8	C7	0.1°	0.2°
C9	N1	C8	O4	179.3°	179.7°
N1	C9	N2	C10	0.9°	0.5°
N1	C9	C28	N2	177.7°	179.9°
N1	C9	C28	C1	72.8°	180.0°
N1	C9	C28	H28	47.1°	59.9°
N1	C9	C28	H28A	170.0°	60.0°
C9	N1	C29	H29	32.3°	179.7°
C9	N1	C29	H29A	87.7°	59.7°
C9	N1	C29	H29B	152.3°	60.3°
N3	C22	C17	C21	180.0°	179.9°
N3	C22	C17	C18	179.7°	180.0°
N3	C22	C17	C25	0.3°	0.0°
N3	C22	C21	C20	179.9°	180.0°
C22	N3	C23	C24	0.0°	0.0°
N3	C22	C21	H21	0.1°	0.1°
C22	N3	C23	H23	179.9°	179.9°
C23	N3	C22	C17	0.1°	0.0°
C23	N3	C22	C21	179.9°	180.0°
N3	C23	C24	H23	180.0°	179.9°
N3	C23	C24	C25	0.2°	0.0°
N3	C23	C24	H24	179.8°	180.0°
C5	C4	C3	H4	180.0°	179.7°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C1	0.1°	0.0°
C5	C4	C3	C2	0.3°	0.0°
C4	C5	C6	H6	179.9°	179.9°
C5	C4	C3	H3	179.7°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C4	C3	C2	C1	0.7°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C3	C4	C5	H5	180.0°	180.0°
C4	C3	C2	H2	179.3°	180.0°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C28	179.0°	180.0°
C5	C6	C1	C2	0.6°	0.0°
C6	C5	C4	H4	179.9°	179.7°
C6	C1	C28	C9	128.2°	90.0°
C6	C1	C28	C2	178.4°	180.0°
C6	C1	C2	C3	0.9°	0.0°
C1	C6	C5	H5	179.9°	180.0°
C6	C1	C28	H28	8.2°	30.0°
C6	C1	C28	H28A	114.7°	150.0°
C6	C1	C2	H2	179.2°	179.9°
C8	C7	C10	C14	177.1°	179.9°
C8	C7	C10	N2	1.0°	0.5°
C8	C7	C14	C13	36.5°	115.0°
C8	C7	C14	C15	140.6°	65.0°
C8	C7	C10	H10	179.0°	180.0°
C10	C7	C8	O4	179.8°	180.0°
C7	C10	N2	H10	180.0°	179.5°
C10	C7	C14	C13	146.6°	65.0°
C10	C7	C14	C15	36.3°	115.1°
C7	C10	N2	C9	0.1°	0.7°
C14	C7	C8	O4	2.8°	0.0°
C14	C7	C10	N2	178.1°	179.5°
C7	C14	C13	C12	178.7°	180.0°
C7	C14	C13	C15	177.1°	179.9°
C7	C14	C15	C16	178.8°	180.0°
C14	C7	C10	H10	1.9°	0.0°
C7	C14	C13	H13	1.3°	0.2°
C7	C14	C15	H15	1.2°	0.1°
C10	N2	C9	C28	178.7°	179.5°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	C15	1.6°	0.0°
C13	C12	C11	O3	179.1°	180.0°
C13	C12	C11	F1	179.5°	180.0°
C13	C12	C11	C16	1.1°	0.0°
C13	C14	C15	C16	1.6°	0.1°
C14	C13	C12	C11	0.3°	0.0°
C14	C13	C12	F1	179.2°	180.0°
C13	C14	C15	H15	178.4°	180.0°
C16	C15	C14	H15	180.0°	179.9°
C15	C16	C11	O3	179.1°	179.9°
C15	C16	C11	C12	1.1°	0.0°
C15	C16	C11	H16	180.0°	179.9°
C14	C15	C16	C11	0.2°	0.1°
C15	C14	C13	H13	178.4°	179.7°
C14	C15	C16	H16	179.8°	180.0°
C22	C17	C18	C25	179.3°	180.0°
C17	C22	C21	C20	0.1°	0.1°
C22	C17	C25	C24	0.5°	0.0°
C22	C17	C18	C19	0.1°	0.0°
C22	C17	C25	O3	179.3°	179.9°
C17	C22	C21	H21	179.9°	180.0°
C22	C17	C18	H18	179.9°	180.0°
C17	C18	C19	C20	0.8°	0.1°
C18	C17	C22	C21	0.4°	0.0°
C18	C17	C25	C24	179.8°	180.0°
C17	C18	C19	O1	179.6°	180.0°
C17	C18	C19	H18	180.0°	180.0°
C18	C17	C25	O3	0.1°	0.1°
C25	C17	C22	C21	179.7°	180.0°
C17	C25	C24	C23	0.4°	0.0°
C17	C25	C24	O3	179.7°	180.0°
C25	C17	C18	C19	179.2°	180.0°
C17	C25	O3	C11	176.6°	174.7°
C17	C25	C24	H24	179.6°	180.0°
C25	C17	C18	H18	0.8°	0.0°
C21	C20	O2	C19	179.8°	179.9°
C20	C21	C22	H21	180.0°	179.9°
C21	C20	O2	C27	12.2°	0.0°
C21	C20	C19	O1	179.8°	180.0°
C21	C20	C19	C18	1.0°	0.1°
O2	C20	C21	C22	179.6°	180.0°
O2	C20	C19	O1	0.4°	0.1°
O2	C20	C19	C18	179.2°	180.0°
O2	C20	C21	H21	0.4°	0.1°
C20	O2	C27	H27	163.7°	180.0°
C20	O2	C27	H27A	76.3°	60.0°
C20	O2	C27	H27B	43.7°	60.0°
C19	C20	C21	C22	0.6°	0.1°
C20	C19	O1	C26	156.8°	180.0°
C19	C20	O2	C27	168.0°	180.0°
C20	C19	O1	C18	178.8°	179.9°
C19	C20	C21	H21	179.4°	180.0°
C20	C19	C18	H18	179.2°	180.0°
C23	C24	C25	H24	180.0°	180.0°
C23	C24	C25	O3	179.4°	180.0°
C24	C25	O3	C11	3.1°	5.2°
C25	C24	C23	H23	179.8°	179.9°
C26	O1	C19	C18	24.4°	0.1°
O1	C26	H26	H26A	120.0°	119.9°
O1	C26	H26	H26B	120.0°	120.0°
O1	C26	H26A	H26B	120.0°	120.1°
C9	C28	C1	H28	120.0°	120.0°
C9	C28	C1	H28A	117.1°	120.0°
C9	C28	C1	C2	53.4°	90.0°
C9	C28	H28	H28A	117.4°	120.0°
C1	C28	C9	N2	109.4°	0.1°
C28	C1	C2	C3	179.3°	180.0°
C28	C1	C6	H6	1.0°	0.1°
C1	C28	H28	H28A	117.4°	120.0°
C28	C1	C2	H2	0.8°	0.0°
O2	C27	H27	H27A	120.0°	120.0°
O2	C27	H27	H27B	120.0°	120.0°
O2	C27	H27A	H27B	120.0°	119.9°
C19	O1	C26	H26	34.4°	179.9°
C19	O1	C26	H26A	154.4°	60.0°
C19	O1	C26	H26B	85.6°	60.0°
O1	C19	C18	H18	0.5°	0.1°
C25	O3	C11	C12	103.4°	85.6°
C25	O3	C11	C16	78.6°	94.3°
O3	C25	C24	H24	0.7°	0.0°
O3	C11	C12	C16	178.0°	179.9°
O3	C11	C12	F1	1.4°	0.1°
O3	C11	C16	H16	0.9°	0.0°
C11	C12	C13	H13	179.7°	179.7°
C12	C11	C16	H16	178.9°	179.9°
C16	C11	C12	F1	179.4°	180.0°
C11	C16	C15	H15	179.8°	180.0°
F1	C12	C13	H13	0.8°	0.3°
C9	N2	C10	H10	179.9°	179.8°
N2	C9	C28	H28	130.6°	120.0°
N2	C9	C28	H28A	7.7°	120.0°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C6	H6	179.5°	179.9°
C2	C1	C28	H28	173.4°	150.0°
C2	C1	C28	H28A	63.7°	30.0°
C1	C2	C3	H3	179.3°	180.0°
C2	C3	C4	H4	179.7°	179.7°
H4	C4	C5	H5	0.0°	0.3°
H4	C4	C3	H3	0.3°	0.3°
H5	C5	C6	H6	0.1°	0.0°
H15	C15	C16	H16	0.2°	0.1°
H24	C24	C23	H23	0.2°	0.1°
H26	C26	H26A	H26B	119.9°	120.0°
H27	C27	H27A	H27B	120.0°	120.0°
H29	C29	H29A	H29B	120.0°	120.0°
H2	C2	C3	H3	0.7°	0.0°

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