M1B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.09Å	1.08Å
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	H2	sing	1.09Å	1.08Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	H3	sing	1.09Å	1.08Å
C4	C7	sing	1.45Å	1.41Å	Aromatic
C4	C5	sing	1.39Å	1.42Å	Aromatic
C5	C6	doub	1.40Å	1.42Å	Aromatic
C5	H5	sing	1.09Å	1.08Å
C6	C14	sing	1.46Å	1.41Å
C7	C8	doub	1.39Å	1.42Å	Aromatic
C7	C12	sing	1.40Å	1.41Å	Aromatic
C8	C9	sing	1.40Å	1.39Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	H9	sing	1.09Å	1.08Å
C10	C13	sing	1.44Å	1.52Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C11	H11	sing	1.09Å	1.08Å
C12	H12	sing	1.09Å	1.08Å
C13	N20	doub	1.31Å	1.45Å	Aromatic
C13	N17	sing	1.37Å	1.28Å	Aromatic
C14	N16	sing	1.39Å	1.33Å
C14	N15	doub	1.32Å	1.35Å
N15	HN15	sing	1.03Å	1.00Å
N16	H161	sing	1.01Å	1.00Å
N16	H162	sing	1.01Å	1.00Å
N17	C18	sing	1.37Å	1.39Å	Aromatic
N17	HN17	sing	1.01Å	1.00Å
C18	C22	doub	1.40Å	1.41Å	Aromatic
C18	C19	sing	1.39Å	1.39Å	Aromatic
C19	C21	doub	1.40Å	1.42Å	Aromatic
C19	N20	sing	1.38Å	1.40Å	Aromatic
C21	C24	sing	1.40Å	1.43Å	Aromatic
C21	H21	sing	1.09Å	1.08Å
C22	C23	sing	1.40Å	1.40Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	C24	doub	1.40Å	1.42Å	Aromatic
C23	H23	sing	1.09Å	1.08Å
C24	C25	sing	1.45Å	1.41Å
C25	N26	sing	1.39Å	1.35Å
C25	N27	doub	1.32Å	1.35Å
N26	H261	sing	1.01Å	1.00Å
N26	H262	sing	1.01Å	1.00Å
N27	HN27	sing	1.03Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	122.6°	120.0°
C2	C1	H1	118.7°	119.4°
C1	C2	C3	119.4°	120.0°
C1	C2	H2	120.3°	120.0°
C6	C1	H1	118.7°	120.6°
C1	C6	C5	116.5°	120.0°
C1	C6	C14	118.5°	119.9°
C3	C2	H2	120.3°	120.0°
C2	C3	C4	121.8°	120.0°
C2	C3	H3	119.1°	119.2°
C4	C3	H3	119.1°	120.8°
C3	C4	C7	119.9°	120.0°
C3	C4	C5	117.4°	120.0°
C7	C4	C5	122.8°	120.0°
C4	C7	C8	122.8°	120.0°
C4	C7	C12	120.5°	120.0°
C4	C5	C6	122.3°	120.0°
C4	C5	H5	118.9°	120.3°
C6	C5	H5	118.9°	119.8°
C5	C6	C14	125.0°	120.0°
C6	C14	N16	125.7°	124.5°
C6	C14	N15	121.0°	117.9°
C8	C7	C12	116.7°	120.0°
C7	C8	C9	122.5°	120.0°
C7	C8	H8	118.7°	120.9°
C7	C12	C11	120.3°	120.0°
C7	C12	H12	119.9°	120.8°
C9	C8	H8	118.7°	119.1°
C8	C9	C10	119.3°	119.9°
C8	C9	H9	120.4°	119.2°
C10	C9	H9	120.3°	120.9°
C9	C10	C13	122.2°	120.0°
C9	C10	C11	119.6°	120.1°
C13	C10	C11	118.2°	120.0°
C10	C13	N20	120.4°	126.1°
C10	C13	N17	124.9°	121.9°
C10	C11	C12	121.5°	120.0°
C10	C11	H11	119.3°	120.9°
C12	C11	H11	119.2°	119.2°
C11	C12	H12	119.9°	119.2°
N20	C13	N17	114.7°	112.0°
C13	N20	C19	101.5°	105.1°
C13	N17	C18	105.4°	107.7°
C13	N17	HN17	127.3°	126.4°
N16	C14	N15	113.2°	117.6°
C14	N16	H161	110.7°	121.5°
C14	N16	H162	124.6°	122.2°
C14	N15	HN15	110.7°	109.6°
H161	N16	H162	124.7°	116.3°
C18	N17	HN17	127.3°	125.9°
N17	C18	C22	129.9°	132.3°
N17	C18	C19	109.9°	104.4°
C22	C18	C19	120.3°	123.3°
C18	C22	C23	118.4°	116.7°
C18	C22	H22	120.8°	121.9°
C18	C19	C21	121.7°	119.2°
C18	C19	N20	108.4°	110.8°
C21	C19	N20	129.9°	130.0°
C19	C21	C24	119.5°	118.5°
C19	C21	H21	120.2°	120.4°
C24	C21	H21	120.3°	121.1°
C21	C24	C23	116.8°	121.0°
C21	C24	C25	121.1°	119.4°
C23	C22	H22	120.8°	121.4°
C22	C23	C24	123.4°	121.3°
C22	C23	H23	118.3°	118.7°
C24	C23	H23	118.3°	120.0°
C23	C24	C25	122.1°	119.6°
C24	C25	N26	124.6°	124.5°
C24	C25	N27	122.2°	117.9°
N26	C25	N27	113.2°	117.6°
C25	N26	H261	109.1°	121.5°
C25	N26	H262	125.4°	122.2°
C25	N27	HN27	109.2°	109.6°
H261	N26	H262	125.5°	116.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.9°	179.9°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	C14	179.9°	179.9°
C6	C1	C2	C3	0.2°	0.1°
C6	C1	C2	H2	179.8°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	C14	180.0°	179.9°
C1	C6	C5	H5	179.9°	179.9°
C1	C6	C14	N16	175.7°	0.0°
C1	C6	C14	N15	4.7°	180.0°
H1	C1	C2	C3	179.8°	179.9°
H1	C1	C2	H2	0.2°	0.2°
H1	C1	C6	C5	179.9°	179.9°
H1	C1	C6	C14	0.1°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C7	179.8°	180.0°
C2	C3	C4	C5	0.1°	0.0°
H2	C2	C3	C4	179.9°	179.9°
H2	C2	C3	H3	0.1°	0.0°
C3	C4	C7	C5	179.7°	180.0°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	H5	179.8°	180.0°
C3	C4	C7	C8	11.4°	30.0°
C3	C4	C7	C12	168.3°	150.0°
H3	C3	C4	C7	0.2°	0.0°
H3	C3	C4	C5	179.9°	179.9°
C7	C4	C5	C6	179.9°	179.9°
C7	C4	C5	H5	0.1°	0.0°
C4	C7	C8	C12	179.7°	180.0°
C4	C7	C8	C9	180.0°	180.0°
C4	C7	C8	H8	0.0°	0.1°
C4	C7	C12	C11	180.0°	180.0°
C4	C7	C12	H12	0.0°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C14	179.9°	179.9°
C5	C4	C7	C8	168.9°	150.0°
C5	C4	C7	C12	11.4°	30.1°
C5	C6	C14	N16	4.3°	179.9°
C5	C6	C14	N15	175.3°	0.1°
H5	C5	C6	C14	0.1°	0.2°
C6	C14	N16	N15	179.6°	180.0°
C6	C14	N15	HN15	0.2°	0.0°
C6	C14	N16	H161	180.0°	179.7°
C6	C14	N16	H162	0.0°	0.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H9	179.9°	179.9°
C8	C7	C12	C11	0.3°	0.0°
C8	C7	C12	H12	179.7°	180.0°
C12	C7	C8	C9	0.3°	0.1°
C12	C7	C8	H8	179.7°	180.0°
C7	C12	C11	C10	0.2°	NaN°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	H11	179.8°	180.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C13	179.7°	180.0°
C8	C9	C10	C11	0.0°	0.0°
H8	C8	C9	C10	179.9°	179.9°
H8	C8	C9	H9	0.1°	0.0°
C9	C10	C13	C11	179.7°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	H11	180.0°	180.0°
C9	C10	C13	N20	166.7°	150.0°
C9	C10	C13	N17	13.0°	29.9°
H9	C9	C10	C13	0.3°	0.0°
H9	C9	C10	C11	179.9°	180.0°
C13	C10	C11	C12	179.7°	180.0°
C13	C10	C11	H11	0.3°	0.0°
C10	C13	N20	N17	179.8°	180.0°
C10	C13	N17	C18	179.9°	180.0°
C10	C13	N17	HN17	0.1°	0.1°
C10	C13	N20	C19	179.9°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	H12	179.8°	180.0°
C11	C10	C13	N20	12.9°	30.0°
C11	C10	C13	N17	167.3°	150.0°
H11	C11	C12	H12	0.2°	0.0°
N20	C13	N17	C18	0.1°	0.0°
N20	C13	N17	HN17	179.9°	179.9°
C13	N20	C19	C18	0.0°	0.0°
C13	N20	C19	C21	179.9°	180.0°
C13	N17	C18	HN17	180.0°	179.9°
C13	N17	C18	C22	179.9°	180.0°
C13	N17	C18	C19	0.1°	0.0°
N17	C13	N20	C19	0.1°	0.0°
N16	C14	N15	HN15	179.8°	180.0°
C14	N16	H161	H162	180.0°	179.4°
N15	C14	N16	H161	0.4°	0.3°
N15	C14	N16	H162	179.6°	179.0°
N17	C18	C22	C19	179.9°	180.0°
N17	C18	C19	C21	180.0°	180.0°
N17	C18	C19	N20	0.0°	0.0°
N17	C18	C22	C23	180.0°	180.0°
N17	C18	C22	H22	0.0°	0.0°
HN17	N17	C18	C22	0.1°	0.1°
HN17	N17	C18	C19	179.9°	179.9°
C22	C18	C19	C21	0.0°	0.0°
C22	C18	C19	N20	180.0°	180.0°
C18	C22	C23	H22	180.0°	180.0°
C18	C22	C23	C24	0.1°	0.0°
C18	C22	C23	H23	179.9°	179.9°
C18	C19	C21	N20	180.0°	180.0°
C18	C19	C21	C24	0.0°	0.0°
C18	C19	C21	H21	179.9°	180.0°
C19	C18	C22	C23	0.1°	0.0°
C19	C18	C22	H22	180.0°	180.0°
C19	C21	C24	H21	180.0°	180.0°
C19	C21	C24	C23	0.1°	0.0°
C19	C21	C24	C25	180.0°	180.0°
N20	C19	C21	C24	180.0°	180.0°
N20	C19	C21	H21	0.0°	0.0°
C21	C24	C23	C22	0.1°	0.1°
C21	C24	C23	C25	179.9°	179.9°
C21	C24	C23	H23	179.9°	179.9°
C21	C24	C25	N26	28.3°	180.0°
C21	C24	C25	N27	150.8°	0.0°
H21	C21	C24	C23	179.9°	180.0°
H21	C21	C24	C25	0.0°	0.0°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	180.0°	180.0°
H22	C22	C23	C24	179.9°	180.0°
H22	C22	C23	H23	0.1°	0.1°
C23	C24	C25	N26	151.9°	0.0°
C23	C24	C25	N27	29.1°	180.0°
H23	C23	C24	C25	0.0°	0.1°
C24	C25	N26	N27	179.1°	180.0°
C24	C25	N26	H261	179.1°	179.8°
C24	C25	N26	H262	0.8°	1.0°
C24	C25	N27	HN27	0.9°	0.0°
C25	N26	H261	H262	179.9°	179.3°
N26	C25	N27	HN27	180.0°	180.0°
N27	C25	N26	H261	0.0°	0.2°
N27	C25	N26	H262	180.0°	179.0°

Definition date:	2006-08-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ