8PC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C17	sing	1.74Å	1.80Å
C17	C22	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C14	sing	1.39Å	1.38Å	Aromatic
C15	CL2	sing	1.74Å	1.80Å
C14	C19	doub	1.39Å	1.39Å	Aromatic
C14	O13	sing	1.36Å	1.37Å
C19	C22	sing	1.38Å	1.39Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
O13	C2	sing	1.36Å	1.37Å
C2	C1	sing	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C6	C1	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C1	O22	sing	1.36Å	1.36Å
O22	HO22	sing	0.97Å	0.95Å
C7	C23	sing	1.51Å	1.51Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C23	N24	sing	1.32Å	1.35Å	Aromatic
C23	C28	doub	1.38Å	1.39Å	Aromatic
N24	C25	doub	1.32Å	1.34Å	Aromatic
C25	C26	sing	1.38Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C26	C27	doub	1.39Å	1.39Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
C27	C28	sing	1.39Å	1.39Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C17	C22	120.4°	120.0°
CL1	C17	C16	119.5°	120.0°
C22	C17	C16	120.1°	120.0°
C17	C22	C19	119.7°	120.1°
C17	C22	H22	120.2°	119.9°
C17	C16	C15	120.4°	120.1°
C17	C16	H16	119.8°	119.9°
C15	C16	H16	119.8°	120.0°
C16	C15	C14	119.2°	119.9°
C16	C15	CL2	121.0°	120.0°
C14	C15	CL2	119.8°	120.0°
C15	C14	C19	120.8°	119.9°
C15	C14	O13	118.7°	120.0°
C19	C14	O13	120.4°	120.1°
C14	C19	C22	119.8°	119.9°
C14	C19	H19	120.1°	120.1°
C14	O13	C2	121.9°	118.0°
C22	C19	H19	120.1°	120.0°
C19	C22	H22	120.2°	120.0°
O13	C2	C1	123.4°	120.1°
O13	C2	C3	116.5°	120.1°
C1	C2	C3	120.2°	119.8°
C2	C1	C6	119.1°	119.9°
C2	C1	O22	121.3°	120.0°
C2	C3	C4	120.6°	120.0°
C2	C3	H3	119.7°	120.0°
C4	C3	H3	119.7°	120.0°
C3	C4	C5	119.8°	120.2°
C3	C4	H4	120.1°	120.0°
C5	C4	H4	120.1°	119.9°
C4	C5	C6	119.9°	120.1°
C4	C5	C7	120.5°	119.9°
C6	C5	C7	119.6°	119.9°
C5	C6	C1	120.5°	120.0°
C5	C6	H6	119.8°	120.0°
C5	C7	C23	110.0°	109.5°
C5	C7	H71	109.3°	109.5°
C5	C7	H72	109.2°	109.5°
C1	C6	H6	119.7°	120.0°
C6	C1	O22	119.6°	120.1°
C1	O22	HO22	109.5°	114.0°
C23	C7	H71	109.3°	109.4°
C23	C7	H72	109.2°	109.5°
C7	C23	N24	118.8°	119.7°
C7	C23	C28	121.2°	119.6°
H71	C7	H72	109.9°	109.5°
N24	C23	C28	119.9°	120.7°
C23	N24	C25	121.4°	121.8°
C23	C28	C27	119.8°	119.2°
C23	C28	H28	120.1°	120.4°
N24	C25	C26	120.3°	120.8°
N24	C25	H25	119.8°	119.6°
C26	C25	H25	119.8°	119.6°
C25	C26	C27	119.8°	119.2°
C25	C26	H26	120.1°	120.5°
C27	C26	H26	120.1°	120.4°
C26	C27	C28	118.7°	118.4°
C26	C27	H27	120.7°	120.7°
C28	C27	H27	120.6°	120.9°
C27	C28	H28	120.1°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C17	C22	C16	179.8°	179.7°
CL1	C17	C16	C15	179.7°	180.0°
CL1	C17	C16	H16	0.3°	0.1°
CL1	C17	C22	C19	179.4°	179.7°
CL1	C17	C22	H22	0.6°	0.0°
C22	C17	C16	C15	0.1°	0.3°
C22	C17	C16	H16	179.8°	179.8°
C17	C22	C19	C14	1.5°	0.5°
C17	C22	C19	H22	180.0°	179.7°
C17	C22	C19	H19	178.4°	179.7°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	1.0°	0.0°
C17	C16	C15	CL2	179.8°	180.0°
C16	C17	C22	C19	0.4°	0.5°
C16	C17	C22	H22	179.6°	179.7°
C16	C15	C14	CL2	179.3°	180.0°
C16	C15	C14	C19	2.1°	0.0°
C16	C15	C14	O13	178.7°	180.0°
H16	C16	C15	C14	179.0°	179.9°
H16	C16	C15	CL2	0.3°	0.1°
C15	C14	C19	O13	176.5°	180.0°
C15	C14	C19	C22	2.4°	0.3°
C15	C14	C19	H19	177.6°	180.0°
C15	C14	O13	C2	154.9°	174.7°
CL2	C15	C14	C19	178.6°	180.0°
CL2	C15	C14	O13	2.1°	0.1°
C14	C19	C22	H19	180.0°	179.8°
C14	C19	C22	H22	178.5°	179.7°
C19	C14	O13	C2	28.5°	5.3°
O13	C14	C19	C22	178.9°	179.8°
O13	C14	C19	H19	1.1°	0.0°
C14	O13	C2	C1	60.3°	85.4°
C14	O13	C2	C3	120.4°	94.3°
H19	C19	C22	H22	1.6°	0.0°
O13	C2	C1	C3	179.3°	179.8°
O13	C2	C3	C4	179.9°	179.9°
O13	C2	C3	H3	0.1°	0.0°
O13	C2	C1	C6	179.4°	179.7°
O13	C2	C1	O22	0.7°	0.1°
C1	C2	C3	C4	0.6°	0.3°
C1	C2	C3	H3	179.4°	179.8°
C2	C1	C6	C5	0.0°	0.5°
C2	C1	C6	O22	179.9°	179.8°
C2	C1	C6	H6	180.0°	179.7°
C2	C1	O22	HO22	142.9°	90.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.9°	0.0°
C2	C3	C4	H4	179.1°	180.0°
C3	C2	C1	C6	0.1°	0.5°
C3	C2	C1	O22	179.9°	179.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.7°	0.0°
C3	C4	C5	C7	179.9°	179.9°
H3	C3	C4	C5	179.1°	180.0°
H3	C3	C4	H4	0.9°	0.0°
C4	C5	C6	C7	179.2°	179.9°
C4	C5	C6	C1	0.3°	0.3°
C4	C5	C6	H6	179.7°	180.0°
C4	C5	C7	C23	53.2°	90.0°
C4	C5	C7	H71	173.2°	150.0°
C4	C5	C7	H72	66.6°	30.0°
H4	C4	C5	C6	179.2°	180.0°
H4	C4	C5	C7	0.1°	0.1°
C5	C6	C1	H6	180.0°	179.7°
C5	C6	C1	O22	179.9°	179.7°
C6	C5	C7	C23	126.0°	90.1°
C6	C5	C7	H71	6.0°	29.9°
C6	C5	C7	H72	114.2°	149.9°
C7	C5	C6	C1	179.4°	179.8°
C7	C5	C6	H6	0.6°	0.1°
C5	C7	C23	H71	120.0°	120.0°
C5	C7	C23	H72	119.8°	120.0°
C5	C7	H71	H72	119.8°	120.1°
C5	C7	C23	N24	127.3°	55.0°
C5	C7	C23	C28	53.4°	124.7°
C6	C1	O22	HO22	37.0°	89.7°
H6	C6	C1	O22	0.1°	0.1°
C23	C7	H71	H72	119.8°	120.0°
C7	C23	N24	C28	179.4°	179.7°
C7	C23	N24	C25	179.6°	179.9°
C7	C23	C28	C27	179.9°	179.8°
C7	C23	C28	H28	0.1°	0.1°
H71	C7	C23	N24	7.3°	175.0°
H71	C7	C23	C28	173.4°	4.7°
H72	C7	C23	N24	112.9°	65.0°
H72	C7	C23	C28	66.4°	115.3°
C23	N24	C25	C26	0.1°	0.0°
C23	N24	C25	H25	179.9°	180.0°
N24	C23	C28	C27	0.6°	0.5°
N24	C23	C28	H28	179.4°	179.8°
C28	C23	N24	C25	0.2°	0.3°
C23	C28	C27	C26	0.8°	0.5°
C23	C28	C27	H28	180.0°	179.7°
C23	C28	C27	H27	179.2°	179.7°
N24	C25	C26	H25	180.0°	180.0°
N24	C25	C26	C27	0.3°	0.0°
N24	C25	C26	H26	179.7°	180.0°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	0.6°	0.2°
C25	C26	C27	H27	179.3°	179.9°
H25	C25	C26	C27	179.7°	180.0°
H25	C25	C26	H26	0.3°	0.0°
C26	C27	C28	H27	180.0°	179.9°
C26	C27	C28	H28	179.2°	179.8°
H26	C26	C27	C28	179.4°	179.8°
H26	C26	C27	H27	0.7°	0.1°
H27	C27	C28	H28	0.8°	0.1°

Definition date:	2007-04-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB