48B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F23	C17	sing	1.35Å	1.32Å
C17	C18	doub	1.38Å	1.34Å	Aromatic
C17	C22	sing	1.40Å	1.34Å	Aromatic
C18	N19	sing	1.33Å	1.32Å	Aromatic
N19	C20	doub	1.32Å	1.44Å	Aromatic
C20	N24	sing	1.39Å	1.48Å
C20	N21	sing	1.32Å	1.43Å	Aromatic
N24	C30	sing	1.40Å	1.35Å
C30	C29	doub	1.39Å	1.40Å	Aromatic
C30	C25	sing	1.39Å	1.39Å	Aromatic
C29	C28	sing	1.38Å	1.39Å	Aromatic
C28	C27	doub	1.39Å	1.39Å	Aromatic
C27	O31	sing	1.36Å	1.33Å
C27	C26	sing	1.39Å	1.39Å	Aromatic
C26	C25	doub	1.38Å	1.39Å	Aromatic
N21	C22	doub	1.33Å	1.33Å	Aromatic
C22	N16	sing	1.39Å	1.35Å
N16	C11	sing	1.40Å	1.36Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C10	C15	sing	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C14	C15	doub	1.39Å	1.41Å	Aromatic
C14	N9	sing	1.40Å	1.37Å
N9	C7	sing	1.35Å	1.33Å
C7	O8	doub	1.22Å	1.22Å
C7	C4	sing	1.48Å	1.51Å
C4	C5	doub	1.40Å	1.41Å	Aromatic
C4	C3	sing	1.40Å	1.40Å	Aromatic
C5	CL1	sing	1.74Å	1.82Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
C6	C1	doub	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
N24	HN24	sing	0.97Å	1.00Å
C29	H29	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
O31	HO31	sing	0.97Å	0.95Å
C26	H26	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
N16	HN16	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
N9	HN9	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F23	C17	C18	117.2°	120.7°
F23	C17	C22	120.4°	120.8°
C18	C17	C22	122.3°	118.5°
C17	C18	N19	121.3°	119.2°
C17	C18	H18	119.4°	120.4°
C17	C22	N21	118.8°	119.0°
C17	C22	N16	117.8°	120.5°
C18	N19	C20	119.5°	121.0°
N19	C18	H18	119.4°	120.4°
N19	C20	N24	115.9°	119.1°
N19	C20	N21	113.4°	121.7°
N24	C20	N21	126.9°	119.2°
C20	N24	C30	125.0°	120.0°
C20	N24	HN24	117.5°	120.0°
C20	N21	C22	121.6°	120.6°
N24	C30	C29	125.0°	120.0°
N24	C30	C25	116.8°	120.0°
C30	N24	HN24	117.5°	120.0°
C29	C30	C25	118.0°	120.0°
C30	C29	C28	121.7°	120.0°
C30	C29	H29	119.2°	120.0°
C30	C25	C26	120.6°	120.0°
C30	C25	H25	119.7°	120.0°
C29	C28	C27	119.8°	120.0°
C28	C29	H29	119.2°	120.0°
C29	C28	H28	120.1°	120.0°
C28	C27	O31	120.0°	119.9°
C28	C27	C26	119.2°	120.1°
C27	C28	H28	120.1°	120.0°
O31	C27	C26	120.8°	120.0°
C27	O31	HO31	109.5°	114.0°
C27	C26	C25	120.7°	120.0°
C27	C26	H26	119.6°	120.0°
C25	C26	H26	119.6°	120.0°
C26	C25	H25	119.7°	120.0°
N21	C22	N16	123.2°	120.5°
C22	N16	C11	120.9°	120.0°
C22	N16	HN16	119.5°	120.0°
N16	C11	C10	122.0°	120.0°
N16	C11	C12	118.4°	120.0°
C11	N16	HN16	119.5°	120.0°
C10	C11	C12	118.4°	120.0°
C11	C10	C15	120.2°	120.0°
C11	C10	H10	119.9°	120.0°
C11	C12	C13	121.4°	120.0°
C11	C12	H12	119.3°	120.0°
C10	C15	C14	120.8°	120.0°
C15	C10	H10	119.9°	120.0°
C10	C15	H15	119.6°	119.9°
C12	C13	C14	121.2°	120.0°
C13	C12	H12	119.3°	120.1°
C12	C13	H13	119.4°	120.0°
C13	C14	C15	118.0°	120.0°
C13	C14	N9	115.1°	120.0°
C14	C13	H13	119.4°	120.0°
C15	C14	N9	126.8°	120.0°
C14	C15	H15	119.6°	120.1°
C14	N9	C7	123.4°	120.0°
C14	N9	HN9	118.3°	120.1°
N9	C7	O8	121.3°	120.0°
N9	C7	C4	122.1°	120.0°
C7	N9	HN9	118.3°	120.0°
O8	C7	C4	116.6°	120.0°
C7	C4	C5	123.8°	120.2°
C7	C4	C3	116.5°	120.1°
C5	C4	C3	119.7°	119.7°
C4	C5	CL1	124.3°	120.1°
C4	C5	C6	118.8°	119.8°
C4	C3	C2	120.8°	119.9°
C4	C3	H3	119.6°	120.1°
CL1	C5	C6	116.9°	120.1°
C5	C6	C1	120.9°	120.1°
C5	C6	H6	119.5°	120.0°
C6	C1	C2	120.2°	120.3°
C1	C6	H6	119.6°	119.9°
C6	C1	H1	119.9°	119.9°
C3	C2	C1	119.6°	120.1°
C2	C3	H3	119.6°	120.0°
C3	C2	H2	120.2°	119.9°
C1	C2	H2	120.2°	119.9°
C2	C1	H1	119.9°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F23	C17	C18	C22	179.5°	179.7°
F23	C17	C18	N19	176.9°	179.9°
F23	C17	C22	N21	175.6°	179.8°
F23	C17	C22	N16	0.3°	0.0°
F23	C17	C18	H18	3.1°	0.0°
C17	C18	N19	H18	180.0°	179.9°
C17	C18	N19	C20	10.5°	0.1°
C18	C17	C22	N21	3.8°	0.4°
C18	C17	C22	N16	179.8°	179.7°
C22	C17	C18	N19	2.6°	0.2°
C17	C22	N21	C20	13.3°	0.4°
C17	C22	N21	N16	175.8°	179.8°
C17	C22	N16	C11	173.3°	174.3°
C22	C17	C18	H18	177.4°	179.7°
C17	C22	N16	HN16	6.7°	5.7°
C18	N19	C20	N24	177.8°	180.0°
C18	N19	C20	N21	18.3°	0.1°
N19	C20	N24	N21	156.4°	179.9°
N19	C20	N24	C30	175.8°	5.2°
N19	C20	N21	C22	20.0°	0.1°
C20	N19	C18	H18	169.5°	180.0°
N19	C20	N24	HN24	4.1°	174.8°
C20	N24	C30	HN24	180.0°	180.0°
C20	N24	C30	C29	24.1°	145.7°
C20	N24	C30	C25	150.8°	34.5°
N24	C20	N21	C22	176.9°	179.7°
N21	C20	N24	C30	27.7°	174.9°
C20	N21	C22	N16	171.0°	179.7°
N21	C20	N24	HN24	152.3°	5.1°
N24	C30	C29	C25	174.9°	179.8°
N24	C30	C29	C28	176.2°	180.0°
N24	C30	C25	C26	177.0°	179.7°
N24	C30	C29	H29	3.8°	0.0°
N24	C30	C25	H25	3.0°	0.1°
C30	C29	C28	H29	180.0°	180.0°
C30	C29	C28	C27	0.3°	0.0°
C29	C30	C25	C26	1.7°	0.5°
C29	C30	N24	HN24	155.9°	34.3°
C30	C29	C28	H28	179.7°	180.0°
C29	C30	C25	H25	178.3°	179.8°
C25	C30	C29	C28	1.3°	0.3°
C30	C25	C26	C27	1.0°	0.5°
C30	C25	C26	H25	180.0°	179.7°
C25	C30	N24	HN24	29.1°	145.5°
C25	C30	C29	H29	178.7°	179.8°
C30	C25	C26	H26	179.0°	179.8°
C29	C28	C27	H28	180.0°	180.0°
C29	C28	C27	O31	179.9°	180.0°
C29	C28	C27	C26	0.4°	0.0°
C28	C27	O31	C26	179.5°	180.0°
C28	C27	C26	C25	0.0°	0.2°
C27	C28	C29	H29	179.7°	180.0°
C28	C27	O31	HO31	7.3°	90.0°
C28	C27	C26	H26	180.0°	180.0°
O31	C27	C26	C25	179.5°	179.7°
O31	C27	C28	H28	0.1°	0.0°
O31	C27	C26	H26	0.5°	0.0°
C27	C26	C25	H26	180.0°	179.7°
C26	C27	C28	H28	179.6°	180.0°
C26	C27	O31	HO31	173.2°	89.9°
C27	C26	C25	H25	179.0°	179.8°
N21	C22	N16	C11	2.5°	5.6°
N21	C22	N16	HN16	177.5°	174.4°
C22	N16	C11	HN16	180.0°	180.0°
C22	N16	C11	C10	121.1°	147.0°
C22	N16	C11	C12	46.4°	33.3°
N16	C11	C10	C12	167.5°	179.7°
N16	C11	C10	C15	170.7°	180.0°
N16	C11	C12	C13	169.8°	180.0°
N16	C11	C10	H10	9.3°	0.1°
N16	C11	C12	H12	10.2°	0.0°
C11	C10	C15	H10	180.0°	180.0°
C10	C11	C12	C13	1.9°	0.3°
C11	C10	C15	C14	2.4°	0.0°
C10	C11	N16	HN16	58.9°	33.0°
C10	C11	C12	H12	178.1°	179.7°
C11	C10	C15	H15	177.6°	180.0°
C12	C11	C10	C15	3.2°	0.3°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.3°	0.0°
C12	C11	N16	HN16	133.6°	146.7°
C12	C11	C10	H10	176.8°	179.8°
C11	C12	C13	H13	179.7°	180.0°
C10	C15	C14	C13	0.2°	0.2°
C10	C15	C14	H15	180.0°	180.0°
C10	C15	C14	N9	176.8°	180.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	1.1°	0.2°
C12	C13	C14	N9	175.9°	180.0°
C13	C14	C15	N9	176.6°	179.8°
C13	C14	N9	C7	167.4°	143.9°
C14	C13	C12	H12	179.7°	180.0°
C13	C14	C15	H15	179.7°	179.8°
C13	C14	N9	HN9	12.5°	36.1°
C15	C14	N9	C7	9.3°	36.3°
C14	C15	C10	H10	177.6°	180.0°
C15	C14	C13	H13	178.9°	179.7°
C15	C14	N9	HN9	170.8°	143.6°
C14	N9	C7	HN9	180.0°	180.0°
C14	N9	C7	O8	2.5°	4.7°
C14	N9	C7	C4	175.1°	175.3°
N9	C14	C13	H13	4.1°	0.1°
N9	C14	C15	H15	3.1°	0.0°
N9	C7	O8	C4	177.7°	180.0°
N9	C7	C4	C5	25.2°	180.0°
N9	C7	C4	C3	156.7°	0.3°
O8	C7	C4	C5	152.4°	0.0°
O8	C7	C4	C3	25.7°	179.7°
O8	C7	N9	HN9	177.5°	175.3°
C7	C4	C5	C3	178.0°	179.7°
C7	C4	C5	CL1	1.8°	0.1°
C7	C4	C5	C6	179.1°	180.0°
C7	C4	C3	C2	179.2°	180.0°
C4	C7	N9	HN9	5.0°	4.7°
C7	C4	C3	H3	0.8°	0.0°
C4	C5	CL1	C6	179.1°	179.9°
C4	C5	C6	C1	0.5°	0.1°
C5	C4	C3	C2	1.0°	0.3°
C4	C5	C6	H6	179.5°	180.0°
C5	C4	C3	H3	179.0°	179.7°
C3	C4	C5	CL1	179.9°	179.7°
C3	C4	C5	C6	1.0°	0.2°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.4°	0.0°
C4	C3	C2	H2	179.6°	180.0°
CL1	C5	C6	C1	179.7°	180.0°
CL1	C5	C6	H6	0.4°	0.1°
C5	C6	C1	H6	180.0°	179.9°
C5	C6	C1	C2	0.1°	0.4°
C5	C6	C1	H1	179.9°	180.0°
C6	C1	C2	C3	0.2°	0.3°
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	H2	179.8°	179.6°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.8°	180.0°
C2	C1	C6	H6	179.9°	179.7°
C1	C2	C3	H3	179.6°	180.0°
H29	C29	C28	H28	0.3°	0.0°
H26	C26	C25	H25	1.0°	0.1°
H10	C10	C15	H15	2.4°	0.0°
H12	C12	C13	H13	0.3°	0.1°
H6	C6	C1	H1	0.1°	0.1°
H3	C3	C2	H2	0.4°	0.1°
H2	C2	C1	H1	0.2°	0.0°

Definition date:	2009-04-15
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3H0Y