8M5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.39Å	1.40Å	Aromatic
C2	C3	doub	1.39Å	1.32Å	Aromatic
C3	C4	sing	1.40Å	1.35Å	Aromatic
C3	N19	sing	1.38Å	1.31Å	Aromatic
C4	C5	doub	1.39Å	1.32Å	Aromatic
C4	CAE	sing	1.47Å	1.34Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C15	N19	sing	1.35Å	1.33Å	Aromatic
C15	CAE	doub	1.36Å	1.34Å	Aromatic
C18	N19	sing	1.47Å	1.49Å
C24	C25	sing	1.38Å	1.38Å	Aromatic
C24	C29	doub	1.39Å	1.37Å	Aromatic
C25	C26	doub	1.38Å	1.38Å	Aromatic
C26	C27	sing	1.38Å	1.38Å	Aromatic
C27	C28	doub	1.38Å	1.37Å	Aromatic
C28	C29	sing	1.39Å	1.37Å	Aromatic
C29	N35	sing	1.40Å	1.35Å
C33	N35	sing	1.35Å	1.38Å
C33	O37	doub	1.22Å	1.23Å
C33	CAE	sing	1.47Å	1.36Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C18	H183	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
N35	H35	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.5°	120.7°
C1	C2	C3	118.3°	119.9°
C2	C1	H1	120.2°	119.7°
C1	C2	H2	120.9°	120.0°
C1	C6	C5	118.3°	120.3°
C6	C1	H1	120.2°	119.7°
C1	C6	H6	120.9°	119.9°
C2	C3	C4	123.5°	119.3°
C2	C3	N19	128.8°	133.2°
C3	C2	H2	120.8°	120.0°
C4	C3	N19	107.7°	107.4°
C3	C4	C5	119.8°	120.1°
C3	C4	CAE	107.8°	105.9°
C3	N19	C15	109.1°	110.5°
C3	N19	C18	126.7°	124.8°
C5	C4	CAE	132.4°	134.0°
C4	C5	C6	120.6°	119.7°
C4	C5	H5	119.7°	120.1°
C4	CAE	C15	107.6°	106.5°
C4	CAE	C33	127.8°	126.7°
C5	C6	H6	120.9°	119.9°
C6	C5	H5	119.7°	120.2°
N19	C15	CAE	107.8°	109.8°
C15	N19	C18	124.2°	124.7°
N19	C15	H15	126.1°	125.2°
C15	CAE	C33	124.6°	126.8°
CAE	C15	H15	126.1°	125.1°
N19	C18	H181	109.5°	109.4°
N19	C18	H182	109.5°	109.5°
N19	C18	H183	109.5°	109.5°
C25	C24	C29	122.6°	119.9°
C24	C25	C26	118.7°	120.1°
C25	C24	H24	118.7°	120.1°
C24	C25	H25	120.7°	119.9°
C24	C29	C28	117.6°	119.9°
C24	C29	N35	125.0°	120.1°
C29	C24	H24	118.7°	120.0°
C25	C26	C27	119.5°	120.1°
C26	C25	H25	120.6°	120.0°
C25	C26	H26	120.2°	120.0°
C26	C27	C28	120.2°	120.1°
C27	C26	H26	120.2°	119.9°
C26	C27	H27	119.9°	120.0°
C27	C28	C29	121.2°	119.9°
C28	C27	H27	119.9°	120.0°
C27	C28	H28	119.3°	120.0°
C28	C29	N35	117.4°	120.1°
C29	C28	H28	119.4°	120.0°
C29	N35	C33	124.9°	120.0°
C29	N35	H35	117.6°	120.0°
N35	C33	O37	124.1°	120.0°
N35	C33	CAE	115.9°	120.0°
C33	N35	H35	117.5°	120.0°
O37	C33	CAE	120.0°	120.0°
H181	C18	H182	109.5°	109.5°
H181	C18	H183	109.5°	109.5°
H182	C18	H183	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C1	C2	C3	N19	179.8°	180.0°
C2	C1	C6	C5	0.8°	0.0°
C2	C1	C6	H6	179.2°	180.0°
C6	C1	C2	C3	0.2°	0.0°
C1	C6	C5	C4	1.6°	0.1°
C1	C6	C5	H6	180.0°	180.0°
C6	C1	C2	H2	179.8°	180.0°
C1	C6	C5	H5	178.4°	180.0°
C2	C3	C4	N19	179.9°	180.0°
C2	C3	C4	C5	0.4°	0.1°
C2	C3	C4	CAE	179.7°	180.0°
C2	C3	N19	C15	179.2°	180.0°
C2	C3	N19	C18	0.9°	0.1°
C3	C2	C1	H1	179.8°	179.7°
C3	C4	C5	CAE	179.9°	179.9°
C3	C4	C5	C6	1.4°	0.1°
C4	C3	N19	C15	0.6°	0.1°
C3	C4	CAE	C15	1.3°	0.0°
C4	C3	N19	C18	179.0°	180.0°
C3	C4	CAE	C33	179.8°	180.0°
C4	C3	C2	H2	179.6°	180.0°
C3	C4	C5	H5	178.6°	179.9°
N19	C3	C4	C5	179.5°	180.0°
N19	C3	C4	CAE	0.4°	0.1°
C3	N19	C15	C18	178.4°	179.9°
C3	N19	C15	CAE	1.5°	0.0°
N19	C3	C2	H2	0.3°	0.1°
C3	N19	C15	H15	178.5°	180.0°
C3	N19	C18	H181	180.0°	90.0°
C3	N19	C18	H182	60.0°	150.0°
C3	N19	C18	H183	60.0°	29.9°
C4	C5	C6	H5	180.0°	180.0°
C5	C4	CAE	C15	178.6°	179.9°
C5	C4	CAE	C33	0.1°	0.1°
C4	C5	C6	H6	178.4°	179.9°
CAE	C4	C5	C6	178.7°	180.0°
C4	CAE	C15	N19	1.7°	0.0°
C4	CAE	C15	C33	178.5°	179.9°
C4	CAE	C33	N35	172.7°	180.0°
C4	CAE	C33	O37	7.8°	0.1°
CAE	C4	C5	H5	1.3°	0.1°
C4	CAE	C15	H15	178.3°	179.9°
C5	C6	C1	H1	179.2°	179.7°
N19	C15	CAE	H15	180.0°	179.9°
N19	C15	CAE	C33	179.8°	179.9°
C15	N19	C18	H181	1.9°	90.1°
C15	N19	C18	H182	121.9°	29.9°
C15	N19	C18	H183	118.1°	150.0°
CAE	C15	N19	C18	179.8°	179.9°
C15	CAE	C33	N35	9.1°	0.1°
C15	CAE	C33	O37	170.4°	180.0°
C18	N19	C15	H15	0.2°	0.1°
N19	C18	H181	H182	120.0°	120.0°
N19	C18	H181	H183	120.0°	120.0°
N19	C18	H182	H183	120.0°	120.0°
C25	C24	C29	H24	180.0°	179.8°
C24	C25	C26	H25	180.0°	180.0°
C24	C25	C26	C27	1.9°	0.0°
C25	C24	C29	C28	3.9°	0.1°
C25	C24	C29	N35	178.9°	180.0°
C24	C25	C26	H26	178.2°	179.9°
C29	C24	C25	C26	3.0°	0.1°
C24	C29	C28	C27	3.7°	0.1°
C24	C29	C28	N35	177.4°	179.9°
C24	C29	N35	C33	20.9°	33.3°
C29	C24	C25	H25	177.0°	180.0°
C24	C29	C28	H28	176.3°	180.0°
C24	C29	N35	H35	159.1°	146.7°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	1.8°	0.1°
C26	C25	C24	H24	177.0°	179.7°
C25	C26	C27	H27	178.3°	180.0°
C26	C27	C28	H27	180.0°	180.0°
C26	C27	C28	C29	2.7°	0.1°
C27	C26	C25	H25	178.1°	180.0°
C26	C27	C28	H28	177.3°	180.0°
C27	C28	C29	H28	180.0°	179.9°
C27	C28	C29	N35	178.9°	180.0°
C28	C27	C26	H26	178.3°	179.9°
C28	C29	N35	C33	161.9°	146.8°
C28	C29	C24	H24	176.1°	179.7°
C29	C28	C27	H27	177.3°	179.9°
C28	C29	N35	H35	18.1°	33.2°
C29	N35	C33	H35	180.0°	180.0°
C29	N35	C33	O37	0.4°	5.2°
C29	N35	C33	CAE	179.9°	174.7°
N35	C29	C24	H24	1.1°	0.2°
N35	C29	C28	H28	1.1°	0.1°
N35	C33	O37	CAE	179.4°	179.9°
O37	C33	N35	H35	179.6°	174.7°
C33	CAE	C15	H15	0.2°	0.0°
CAE	C33	N35	H35	0.1°	5.3°
H1	C1	C2	H2	0.2°	0.3°
H1	C1	C6	H6	0.8°	0.3°
H6	C6	C5	H5	1.6°	0.0°
H181	C18	H182	H183	120.0°	120.0°
H24	C24	C25	H25	3.0°	0.2°
H25	C25	C26	H26	1.9°	0.0°
H26	C26	C27	H27	1.7°	0.1°
H27	C27	C28	H28	2.7°	0.1°

Release date:	2013-09-18
Definition date:	2013-05-17
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BNZ