52P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	F1	sing	1.35Å	1.34Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C4	sing	1.39Å	1.39Å	Aromatic
S6	C5	sing	1.76Å	1.76Å
S6	C7	sing	1.76Å	1.77Å
C7	N25	doub	1.31Å	1.32Å
C8	C7	sing	1.41Å	1.42Å
C8	C9	doub	1.36Å	1.36Å
C8	H8	sing	1.08Å	1.08Å
C9	C10	sing	1.41Å	1.42Å
C9	H9	sing	1.08Å	1.08Å
C10	C11	doub	1.40Å	1.42Å
C10	N24	sing	1.37Å	1.38Å
C11	C20	sing	1.41Å	1.43Å
C12	C11	sing	1.48Å	1.49Å
C12	C13	sing	1.40Å	1.41Å	Aromatic
C13	CL14	sing	1.74Å	1.73Å
C15	C13	doub	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C15	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C16	doub	1.38Å	1.39Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C12	doub	1.40Å	1.40Å	Aromatic
CL19	C18	sing	1.74Å	1.74Å
C20	O21	doub	1.22Å	1.22Å
C20	N22	sing	1.34Å	1.34Å
C23	N22	doub	1.30Å	1.30Å
C23	H23	sing	1.08Å	1.08Å
N24	C23	sing	1.36Å	1.36Å
N25	N24	sing	1.40Å	1.40Å
C26	C5	doub	1.39Å	1.39Å	Aromatic
C26	C28	sing	1.38Å	1.38Å	Aromatic
F27	C26	sing	1.35Å	1.35Å
C28	C2	doub	1.39Å	1.39Å	Aromatic
C28	H28	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C2	C3	119.8°	120.0°
F1	C2	C28	118.3°	119.9°
C2	C3	H3	120.6°	120.0°
C2	C3	C4	118.7°	120.1°
C3	C2	C28	121.9°	120.1°
H3	C3	C4	120.7°	119.9°
C3	C4	H4	120.1°	120.1°
C3	C4	C5	119.8°	120.0°
H4	C4	C5	120.1°	120.0°
C4	C5	S6	119.4°	120.1°
C4	C5	C26	120.8°	119.9°
C5	S6	C7	108.6°	103.0°
S6	C5	C26	119.9°	120.1°
S6	C7	N25	120.9°	119.5°
S6	C7	C8	118.5°	119.5°
N25	C7	C8	120.6°	121.0°
C7	N25	N24	120.7°	120.6°
C7	C8	C9	120.4°	119.8°
C7	C8	H8	119.8°	120.1°
C9	C8	H8	119.8°	120.1°
C8	C9	C10	119.1°	119.1°
C8	C9	H9	120.5°	120.4°
C10	C9	H9	120.5°	120.4°
C9	C10	C11	122.1°	121.1°
C9	C10	N24	119.2°	119.9°
C11	C10	N24	118.7°	119.0°
C10	C11	C20	116.7°	117.9°
C10	C11	C12	122.8°	121.1°
C10	N24	C23	120.6°	120.0°
C10	N24	N25	120.1°	119.6°
C20	C11	C12	120.5°	121.1°
C11	C20	O21	120.1°	120.2°
C11	C20	N22	120.5°	119.4°
C11	C12	C13	121.5°	120.1°
C11	C12	C18	120.0°	120.2°
C12	C13	CL14	121.7°	120.1°
C12	C13	C15	120.3°	119.8°
C13	C12	C18	118.4°	119.7°
CL14	C13	C15	118.1°	120.1°
C13	C15	H15	119.9°	119.9°
C13	C15	C16	120.3°	120.2°
H15	C15	C16	119.9°	119.9°
C15	C16	H16	119.9°	119.8°
C15	C16	C17	120.1°	120.3°
H16	C16	C17	119.9°	119.9°
C16	C17	C18	120.0°	120.2°
C16	C17	H17	119.9°	119.9°
C18	C17	H17	120.0°	119.9°
C17	C18	C12	120.9°	119.8°
C17	C18	CL19	119.4°	120.1°
C12	C18	CL19	119.7°	120.1°
O21	C20	N22	119.4°	120.3°
C20	N22	C23	121.8°	121.8°
N22	C23	H23	119.2°	119.1°
N22	C23	N24	121.6°	121.9°
H23	C23	N24	119.2°	119.0°
C23	N24	N25	119.3°	120.5°
C5	C26	C28	119.5°	119.9°
C5	C26	F27	120.7°	120.1°
C28	C26	F27	119.8°	120.0°
C26	C28	C2	119.3°	120.0°
C26	C28	H28	120.3°	120.0°
C2	C28	H28	120.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C2	C3	C28	179.9°	179.7°
F1	C2	C3	H3	0.1°	0.1°
F1	C2	C3	C4	179.9°	180.0°
F1	C2	C28	C26	180.0°	179.7°
F1	C2	C28	H28	0.0°	0.3°
C2	C3	H3	C4	180.0°	179.9°
C2	C3	C4	H4	179.8°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C28	C26	0.1°	0.6°
C3	C2	C28	H28	179.9°	180.0°
H3	C3	C4	H4	0.2°	0.0°
H3	C3	C4	C5	179.8°	180.0°
H3	C3	C2	C28	180.0°	179.7°
C3	C4	H4	C5	180.0°	180.0°
C3	C4	C5	S6	179.5°	180.0°
C3	C4	C5	C26	0.5°	0.0°
C4	C3	C2	C28	0.0°	0.3°
H4	C4	C5	S6	0.5°	0.1°
H4	C4	C5	C26	179.5°	180.0°
C4	C5	S6	C26	179.0°	179.9°
C4	C5	S6	C7	110.4°	104.3°
C4	C5	C26	C28	0.7°	0.3°
C4	C5	C26	F27	179.5°	179.9°
C5	S6	C7	N25	15.6°	5.1°
C5	S6	C7	C8	165.1°	174.7°
S6	C5	C26	C28	179.6°	179.6°
S6	C5	C26	F27	0.5°	0.0°
S6	C7	N25	C8	179.2°	179.8°
S6	C7	C8	C9	179.4°	180.0°
S6	C7	C8	H8	0.5°	0.0°
S6	C7	N25	N24	179.5°	179.7°
C7	S6	C5	C26	70.6°	75.8°
N25	C7	C8	C9	0.2°	0.2°
N25	C7	C8	H8	179.8°	179.8°
C7	N25	N24	C10	0.1°	0.5°
C7	N25	N24	C23	179.9°	179.7°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.1°
C7	C8	C9	H9	179.9°	180.0°
C8	C7	N25	N24	0.2°	0.5°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	179.9°	180.0°
C8	C9	C10	N24	0.0°	0.1°
H8	C8	C9	C10	179.9°	179.9°
H8	C8	C9	H9	0.1°	0.1°
C9	C10	C11	N24	179.9°	180.0°
C9	C10	C11	C20	179.8°	180.0°
C9	C10	C11	C12	0.5°	0.0°
C9	C10	N24	C23	179.8°	180.0°
C9	C10	N24	N25	0.0°	0.2°
H9	C9	C10	C11	0.1°	0.1°
H9	C9	C10	N24	180.0°	180.0°
C10	C11	C20	C12	179.3°	180.0°
C10	C11	C12	C13	80.2°	90.0°
C10	C11	C12	C18	100.5°	90.2°
C10	C11	C20	O21	179.9°	180.0°
C10	C11	C20	N22	0.1°	0.0°
C11	C10	N24	C23	0.1°	0.1°
C11	C10	N24	N25	179.9°	179.8°
N24	C10	C11	C20	0.1°	0.0°
N24	C10	C11	C12	179.4°	180.0°
C10	N24	C23	N22	0.0°	0.1°
C10	N24	C23	H23	179.9°	180.0°
C10	N24	C23	N25	179.8°	179.8°
C20	C11	C12	C13	99.0°	90.0°
C20	C11	C12	C18	80.2°	89.7°
C11	C20	O21	N22	180.0°	179.9°
C11	C20	N22	C23	0.0°	0.0°
C11	C12	C13	C18	179.3°	179.7°
C11	C12	C13	CL14	0.5°	0.0°
C11	C12	C13	C15	179.9°	180.0°
C11	C12	C18	C17	179.8°	179.7°
C11	C12	C18	CL19	0.5°	0.3°
C12	C11	C20	O21	0.6°	0.1°
C12	C11	C20	N22	179.4°	180.0°
C12	C13	CL14	C15	179.4°	180.0°
C12	C13	C15	H15	179.3°	180.0°
C12	C13	C15	C16	0.7°	0.0°
C13	C12	C18	C17	0.5°	0.6°
C13	C12	C18	CL19	179.8°	180.0°
CL14	C13	C15	H15	0.1°	0.0°
CL14	C13	C15	C16	179.9°	180.0°
CL14	C13	C12	C18	179.7°	179.7°
C13	C15	H15	C16	180.0°	179.9°
C13	C15	C16	H16	179.8°	180.0°
C13	C15	C16	C17	0.2°	0.0°
C15	C13	C12	C18	0.9°	0.3°
H15	C15	C16	H16	0.1°	0.1°
H15	C15	C16	C17	179.9°	180.0°
C15	C16	H16	C17	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.3°
C15	C16	C17	H17	179.8°	180.0°
H16	C16	C17	C18	179.8°	179.7°
H16	C16	C17	H17	0.2°	0.0°
C16	C17	C18	H17	180.0°	179.7°
C16	C17	C18	C12	0.0°	0.6°
C16	C17	C18	CL19	179.7°	180.0°
C17	C18	C12	CL19	179.7°	179.4°
H17	C17	C18	C12	180.0°	179.7°
H17	C17	C18	CL19	0.3°	0.3°
O21	C20	N22	C23	179.9°	180.0°
C20	N22	C23	H23	180.0°	180.0°
C20	N22	C23	N24	0.0°	0.0°
N22	C23	H23	N24	180.0°	180.0°
N22	C23	N24	N25	179.9°	179.8°
H23	C23	N24	N25	0.1°	0.2°
C5	C26	C28	F27	179.9°	179.7°
C5	C26	C28	C2	0.4°	0.6°
C5	C26	C28	H28	179.6°	180.0°
C26	C28	C2	H28	180.0°	179.4°
F27	C26	C28	C2	179.7°	179.7°
F27	C26	C28	H28	0.3°	0.4°

Definition date:	2008-11-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3FC1