BZ8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N2	doub	1.27Å	1.27Å	Aromatic
N1	S1	sing	1.57Å	1.60Å	Aromatic
N2	C3	sing	1.32Å	1.36Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C3	C6	sing	1.48Å	1.43Å	Aromatic
C4	C7	sing	1.48Å	1.40Å	Aromatic
C4	S1	sing	1.77Å	1.77Å	Aromatic
C6	C21	sing	1.40Å	1.36Å	Aromatic
C6	C25	doub	1.39Å	1.41Å	Aromatic
C7	C12	doub	1.40Å	1.39Å	Aromatic
C7	C16	sing	1.40Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.43Å	Aromatic
C13	C14	doub	1.39Å	1.41Å	Aromatic
C14	C15	sing	1.39Å	1.34Å	Aromatic
C14	O33	sing	1.36Å	1.38Å
C15	C16	doub	1.38Å	1.38Å	Aromatic
C21	C22	doub	1.38Å	1.41Å	Aromatic
C21	O30	sing	1.36Å	1.39Å
C22	C23	sing	1.39Å	1.40Å	Aromatic
C23	C24	doub	1.39Å	1.35Å	Aromatic
C23	O29	sing	1.36Å	1.36Å
C24	C25	sing	1.38Å	1.39Å	Aromatic
C24	CL	sing	1.74Å	1.78Å
O33	C34	sing	1.43Å	1.45Å
C34	CAA	sing	1.53Å	1.52Å
C25	H25	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
O30	H30	sing	0.97Å	0.95Å
O29	H29	sing	0.97Å	0.95Å
C34	H341	sing	1.09Å	1.10Å
C34	H342	sing	1.09Å	1.10Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N1	S1	115.2°	110.0°
N1	N2	C3	113.4°	119.9°
N1	S1	C4	93.3°	95.5°
N2	C3	C4	114.5°	111.6°
N2	C3	C6	122.5°	124.3°
C4	C3	C6	122.9°	124.2°
C3	C4	C7	132.4°	128.5°
C3	C4	S1	103.6°	103.1°
C3	C6	C21	121.7°	120.1°
C3	C6	C25	122.4°	120.1°
C7	C4	S1	124.0°	128.5°
C4	C7	C12	122.8°	120.1°
C4	C7	C16	118.0°	120.1°
C21	C6	C25	115.9°	119.8°
C6	C21	C22	125.9°	119.9°
C6	C21	O30	119.2°	120.1°
C6	C25	C24	117.7°	119.9°
C6	C25	H25	121.2°	120.0°
C12	C7	C16	119.0°	119.8°
C7	C12	C13	119.3°	119.9°
C7	C12	H12	120.3°	120.0°
C7	C16	C15	120.0°	119.9°
C7	C16	H16	120.0°	120.0°
C12	C13	C14	119.7°	120.1°
C13	C12	H12	120.3°	120.1°
C12	C13	H13	120.2°	119.9°
C13	C14	C15	118.8°	120.2°
C13	C14	O33	110.5°	119.9°
C14	C13	H13	120.2°	120.0°
C15	C14	O33	130.4°	119.9°
C14	C15	C16	122.5°	120.1°
C14	C15	H15	118.7°	119.9°
C14	O33	C34	114.9°	117.0°
C15	C16	H16	120.0°	120.0°
C16	C15	H15	118.8°	120.0°
C22	C21	O30	114.8°	120.0°
C21	C22	C23	116.6°	120.0°
C21	C22	H22	121.7°	120.0°
C21	O30	H30	109.5°	114.0°
C22	C23	C24	117.6°	120.2°
C22	C23	O29	121.0°	119.9°
C23	C22	H22	121.7°	119.9°
C24	C23	O29	121.0°	119.9°
C23	C24	C25	126.1°	120.2°
C23	C24	CL	118.8°	119.9°
C23	O29	H29	109.5°	114.0°
C25	C24	CL	115.0°	119.9°
C24	C25	H25	121.1°	120.1°
O33	C34	CAA	105.1°	109.5°
O33	C34	H341	111.0°	109.5°
O33	C34	H342	111.0°	109.4°
CAA	C34	H341	111.0°	109.5°
CAA	C34	H342	111.0°	109.5°
C34	CAA	HAA1	109.5°	109.5°
C34	CAA	HAA2	109.5°	109.5°
C34	CAA	HAA3	109.5°	109.5°
H341	C34	H342	107.9°	109.4°
HAA1	CAA	HAA2	109.5°	109.4°
HAA1	CAA	HAA3	109.4°	109.5°
HAA2	CAA	HAA3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	N2	C3	C4	0.2°	0.0°
N1	N2	C3	C6	178.9°	180.0°
N2	N1	S1	C4	0.2°	0.0°
S1	N1	N2	C3	0.1°	0.0°
N1	S1	C4	C3	0.3°	0.0°
N1	S1	C4	C7	178.8°	180.0°
N2	C3	C4	C6	178.7°	180.0°
N2	C3	C4	C7	178.6°	180.0°
N2	C3	C4	S1	0.3°	0.0°
N2	C3	C6	C21	53.1°	67.8°
N2	C3	C6	C25	124.5°	111.9°
C3	C4	C7	S1	178.0°	180.0°
C4	C3	C6	C21	128.3°	112.2°
C4	C3	C6	C25	54.1°	68.2°
C3	C4	C7	C12	127.1°	172.9°
C3	C4	C7	C16	48.5°	6.9°
C6	C3	C4	C7	2.6°	0.1°
C6	C3	C4	S1	179.1°	180.0°
C3	C6	C21	C25	177.8°	179.7°
C3	C6	C21	C22	176.1°	180.0°
C3	C6	C21	O30	1.5°	0.1°
C3	C6	C25	C24	179.1°	179.8°
C3	C6	C25	H25	0.9°	0.1°
C4	C7	C12	C16	175.5°	179.7°
C4	C7	C12	C13	176.9°	179.7°
C4	C7	C16	C15	178.3°	180.0°
C4	C7	C12	H12	3.1°	0.0°
C4	C7	C16	H16	1.7°	0.1°
S1	C4	C7	C12	54.9°	7.1°
S1	C4	C7	C16	129.5°	173.1°
C6	C21	C22	O30	174.8°	179.9°
C6	C21	C22	C23	6.0°	0.0°
C21	C6	C25	C24	3.1°	0.6°
C21	C6	C25	H25	176.9°	179.7°
C6	C21	C22	H22	174.0°	180.0°
C6	C21	O30	H30	180.0°	90.1°
C25	C6	C21	C22	6.1°	0.3°
C25	C6	C21	O30	179.3°	179.8°
C6	C25	C24	C23	0.4°	0.6°
C6	C25	C24	H25	180.0°	179.7°
C6	C25	C24	CL	176.7°	179.7°
C7	C12	C13	H12	180.0°	179.8°
C7	C12	C13	C14	0.2°	0.5°
C12	C7	C16	C15	6.0°	0.3°
C12	C7	C16	H16	174.0°	179.8°
C7	C12	C13	H13	179.8°	179.8°
C16	C7	C12	C13	1.4°	0.5°
C7	C16	C15	C14	9.5°	0.1°
C7	C16	C15	H16	180.0°	179.9°
C16	C7	C12	H12	178.6°	179.7°
C7	C16	C15	H15	170.5°	180.0°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	C15	2.9°	0.3°
C12	C13	C14	O33	177.8°	179.7°
C13	C14	C15	O33	173.7°	180.0°
C13	C14	C15	C16	7.8°	0.1°
C13	C14	O33	C34	179.7°	0.0°
C14	C13	C12	H12	179.9°	179.7°
C13	C14	C15	H15	172.2°	180.0°
C14	C15	C16	H15	180.0°	179.9°
C15	C14	O33	C34	5.5°	180.0°
C14	C15	C16	H16	170.5°	179.9°
C15	C14	C13	H13	177.1°	180.0°
O33	C14	C15	C16	178.4°	180.0°
C14	O33	C34	CAA	178.2°	180.0°
O33	C14	C13	H13	2.1°	0.0°
O33	C14	C15	H15	1.6°	0.0°
C14	O33	C34	H341	58.1°	60.0°
C14	O33	C34	H342	61.8°	60.0°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	2.7°	0.0°
C21	C22	C23	O29	176.1°	180.0°
C22	C21	O30	H30	4.9°	90.0°
O30	C21	C22	C23	179.2°	179.9°
O30	C21	C22	H22	0.8°	0.1°
C22	C23	C24	O29	173.3°	180.0°
C22	C23	C24	C25	0.3°	0.3°
C22	C23	C24	CL	176.4°	180.0°
C22	C23	O29	H29	180.0°	90.0°
C23	C24	C25	CL	176.3°	179.7°
C23	C24	C25	H25	179.5°	179.7°
C24	C23	C22	H22	177.3°	180.0°
C24	C23	O29	H29	6.9°	90.1°
O29	C23	C24	C25	173.6°	179.7°
O29	C23	C24	CL	10.3°	0.0°
O29	C23	C22	H22	3.9°	0.0°
CL	C24	C25	H25	3.3°	0.0°
O33	C34	CAA	H341	120.0°	120.0°
O33	C34	CAA	H342	120.0°	120.0°
O33	C34	H341	H342	121.8°	119.9°
O33	C34	CAA	HAA1	180.0°	180.0°
O33	C34	CAA	HAA2	60.0°	60.0°
O33	C34	CAA	HAA3	60.0°	60.0°
CAA	C34	H341	H342	121.8°	120.0°
C34	CAA	HAA1	HAA2	120.0°	120.0°
C34	CAA	HAA1	HAA3	120.0°	120.0°
C34	CAA	HAA2	HAA3	120.0°	120.0°
H12	C12	C13	H13	0.1°	0.0°
H16	C16	C15	H15	9.5°	0.1°
H341	C34	CAA	HAA1	60.0°	60.0°
H341	C34	CAA	HAA2	180.0°	180.0°
H341	C34	CAA	HAA3	60.0°	60.0°
H342	C34	CAA	HAA1	60.0°	60.0°
H342	C34	CAA	HAA2	60.0°	60.0°
H342	C34	CAA	HAA3	180.0°	180.0°
HAA1	CAA	HAA2	HAA3	119.9°	120.0°

Definition date:	2011-05-10
Last modified:	2012-05-11
Release status:	REL
Processing site:	EBI
Derived from:	2YI7