3FT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	0.00Å	1.42Å	Aromatic
C1	C12	sing	0.00Å	1.42Å	Aromatic
C1	H1	sing	0.00Å	1.08Å
C2	C3	sing	0.00Å	1.44Å	Aromatic
C2	H2	sing	0.00Å	1.08Å
C3	O4	sing	0.00Å	1.39Å
C3	C9	doub	0.00Å	1.45Å	Aromatic
O4	C5	sing	0.00Å	1.47Å
C5	F6	sing	0.00Å	1.37Å
C5	F7	sing	0.00Å	1.35Å
C5	F8	sing	0.00Å	1.37Å
C9	C10	sing	0.00Å	1.44Å	Aromatic
C9	H9	sing	0.00Å	1.08Å
C10	C11	sing	0.00Å	1.43Å	Aromatic
C10	C12	doub	0.00Å	1.45Å	Aromatic
C11	C13	doub	0.00Å	1.45Å	Aromatic
C11	C19	sing	0.00Å	1.44Å	Aromatic
C12	H12	sing	0.00Å	1.08Å
C13	C14	sing	0.00Å	1.43Å	Aromatic
C13	H13	sing	0.00Å	1.08Å
C14	F15	sing	0.00Å	1.32Å
C14	C16	doub	0.00Å	1.43Å	Aromatic
C16	N17	sing	0.00Å	1.40Å
C16	C18	sing	0.00Å	1.44Å	Aromatic
N17	C20	sing	0.00Å	1.39Å
N17	H17	sing	0.00Å	1.00Å
C18	C19	doub	0.00Å	1.42Å	Aromatic
C18	H18	sing	0.00Å	1.08Å
C19	H19	sing	0.00Å	1.08Å
C20	C21	sing	0.00Å	1.47Å
C20	O22	doub	0.00Å	1.24Å
C21	C23	doub	0.00Å	1.36Å
C21	C26	sing	0.00Å	1.49Å
C23	C24	sing	0.00Å	1.49Å
C23	C27	sing	0.00Å	1.48Å
C24	C25	sing	0.00Å	1.51Å
C24	H241	sing	0.00Å	1.10Å
C24	H242	sing	0.00Å	1.10Å
C25	C26	sing	0.00Å	1.50Å
C25	H251	sing	0.00Å	1.10Å
C25	H252	sing	0.00Å	1.10Å
C26	H261	sing	0.00Å	1.10Å
C26	H262	sing	0.00Å	1.10Å
C27	O28	doub	0.00Å	1.23Å
C27	O29	sing	0.00Å	1.36Å
O29	H29	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C12	120.1°	90.0°
C2	C1	H1	119.9°	90.0°
C1	C2	C3	120.6°	90.0°
C1	C2	H2	119.7°	90.0°
C12	C1	H1	120.0°	90.0°
C1	C12	C10	121.2°	90.0°
C1	C12	H12	119.4°	90.0°
C3	C2	H2	119.7°	90.0°
C2	C3	O4	119.4°	90.0°
C2	C3	C9	119.6°	90.0°
O4	C3	C9	121.0°	90.0°
C3	O4	C5	113.4°	90.0°
C3	C9	C10	120.1°	90.0°
C3	C9	H9	119.9°	90.0°
O4	C5	F6	111.7°	90.0°
O4	C5	F7	108.1°	90.0°
O4	C5	F8	112.2°	90.0°
F6	C5	F7	108.4°	90.0°
F6	C5	F8	108.9°	90.0°
F7	C5	F8	107.4°	90.0°
C10	C9	H9	120.0°	90.0°
C9	C10	C11	123.5°	90.0°
C9	C10	C12	118.5°	90.0°
C11	C10	C12	118.0°	90.0°
C10	C11	C13	121.2°	90.0°
C10	C11	C19	120.3°	90.0°
C10	C12	H12	119.4°	90.0°
C13	C11	C19	118.5°	90.0°
C11	C13	C14	120.8°	90.0°
C11	C13	H13	119.6°	90.0°
C11	C19	C18	120.6°	90.0°
C11	C19	H19	119.7°	90.0°
C14	C13	H13	119.6°	90.0°
C13	C14	F15	118.7°	90.0°
C13	C14	C16	120.5°	90.0°
F15	C14	C16	120.8°	90.0°
C14	C16	N17	119.4°	90.0°
C14	C16	C18	118.8°	90.0°
N17	C16	C18	121.8°	90.0°
C16	N17	C20	134.1°	90.0°
C16	N17	H17	113.0°	90.0°
C16	C18	C19	120.8°	90.0°
C16	C18	H18	119.6°	90.0°
C20	N17	H17	112.9°	90.0°
N17	C20	C21	124.0°	90.0°
N17	C20	O22	117.9°	90.0°
C19	C18	H18	119.6°	90.0°
C18	C19	H19	119.7°	90.0°
C21	C20	O22	118.0°	90.0°
C20	C21	C23	130.1°	90.0°
C20	C21	C26	119.7°	90.0°
C23	C21	C26	110.2°	90.0°
C21	C23	C24	109.6°	90.0°
C21	C23	C27	130.9°	90.0°
C21	C26	C25	101.9°	90.0°
C21	C26	H261	113.7°	90.0°
C21	C26	H262	112.1°	90.0°
C24	C23	C27	119.5°	90.0°
C23	C24	C25	102.3°	90.0°
C23	C24	H241	113.5°	90.0°
C23	C24	H242	111.9°	90.0°
C23	C27	O28	123.4°	90.0°
C23	C27	O29	118.7°	90.0°
C25	C24	H241	113.5°	90.0°
C25	C24	H242	112.0°	90.0°
C24	C25	C26	103.8°	90.0°
C24	C25	H251	112.6°	90.0°
C24	C25	H252	111.4°	90.0°
H241	C24	H242	104.1°	90.0°
C26	C25	H251	112.6°	90.0°
C26	C25	H252	111.4°	90.0°
C25	C26	H261	113.6°	90.0°
C25	C26	H262	112.1°	90.0°
H251	C25	H252	105.2°	90.0°
H261	C26	H262	103.8°	90.0°
O28	C27	O29	118.0°	90.0°
C27	O29	H29	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C12	H1	180.0°	90.0°
C1	C2	C3	H2	180.0°	90.0°
C1	C2	C3	O4	179.9°	90.0°
C1	C2	C3	C9	0.3°	90.0°
C2	C1	C12	C10	0.2°	90.0°
C2	C1	C12	H12	179.8°	90.0°
C12	C1	C2	C3	0.1°	90.0°
C12	C1	C2	H2	179.9°	90.0°
C1	C12	C10	C9	0.3°	90.0°
C1	C12	C10	C11	178.9°	90.0°
C1	C12	C10	H12	180.0°	90.0°
H1	C1	C2	C3	179.9°	90.0°
H1	C1	C2	H2	0.1°	90.0°
H1	C1	C12	C10	179.8°	90.0°
H1	C1	C12	H12	0.2°	90.0°
C2	C3	O4	C9	179.8°	90.0°
C2	C3	O4	C5	85.5°	90.0°
C2	C3	C9	C10	0.2°	90.0°
C2	C3	C9	H9	179.8°	90.0°
H2	C2	C3	O4	0.1°	90.0°
H2	C2	C3	C9	179.7°	90.0°
C3	O4	C5	F6	61.1°	90.0°
C3	O4	C5	F7	179.7°	90.0°
C3	O4	C5	F8	61.4°	90.0°
O4	C3	C9	C10	180.0°	90.0°
O4	C3	C9	H9	0.0°	90.0°
C9	C3	O4	C5	94.7°	90.0°
C3	C9	C10	H9	180.0°	90.0°
C3	C9	C10	C11	178.6°	90.0°
C3	C9	C10	C12	0.1°	90.0°
O4	C5	F6	F7	119.0°	90.0°
O4	C5	F6	F8	124.5°	90.0°
O4	C5	F7	F8	121.3°	90.0°
F6	C5	F7	F8	117.5°	90.0°
C9	C10	C11	C12	178.6°	90.0°
C9	C10	C11	C13	135.5°	90.0°
C9	C10	C11	C19	46.8°	90.0°
C9	C10	C12	H12	179.7°	90.0°
H9	C9	C10	C11	1.4°	90.0°
H9	C9	C10	C12	179.9°	90.0°
C10	C11	C13	C19	177.7°	90.0°
C11	C10	C12	H12	1.1°	90.0°
C10	C11	C13	C14	177.2°	90.0°
C10	C11	C13	H13	2.8°	90.0°
C10	C11	C19	C18	177.1°	90.0°
C10	C11	C19	H19	2.9°	90.0°
C12	C10	C11	C13	45.9°	90.0°
C12	C10	C11	C19	131.7°	90.0°
C11	C13	C14	H13	180.0°	90.0°
C11	C13	C14	F15	179.3°	90.0°
C11	C13	C14	C16	0.2°	90.0°
C13	C11	C19	C18	0.6°	90.0°
C13	C11	C19	H19	179.4°	90.0°
C19	C11	C13	C14	0.5°	90.0°
C19	C11	C13	H13	179.5°	90.0°
C11	C19	C18	C16	0.1°	90.0°
C11	C19	C18	H19	180.0°	90.0°
C11	C19	C18	H18	179.9°	90.0°
C13	C14	F15	C16	179.1°	90.0°
C13	C14	C16	N17	178.0°	90.0°
C13	C14	C16	C18	0.9°	90.0°
H13	C13	C14	F15	0.7°	90.0°
H13	C13	C14	C16	179.8°	90.0°
F15	C14	C16	N17	1.0°	90.0°
F15	C14	C16	C18	179.9°	90.0°
C14	C16	N17	C18	178.9°	90.0°
C14	C16	N17	C20	142.5°	90.0°
C14	C16	N17	H17	37.5°	90.0°
C14	C16	C18	C19	0.8°	90.0°
C14	C16	C18	H18	179.2°	90.0°
C16	N17	C20	H17	180.0°	90.0°
N17	C16	C18	C19	178.0°	90.0°
N17	C16	C18	H18	2.0°	90.0°
C16	N17	C20	C21	177.4°	90.0°
C16	N17	C20	O22	1.7°	90.0°
C18	C16	N17	C20	38.7°	90.0°
C18	C16	N17	H17	141.3°	90.0°
C16	C18	C19	H18	180.0°	90.0°
C16	C18	C19	H19	179.9°	90.0°
N17	C20	C21	O22	179.1°	90.0°
N17	C20	C21	C23	0.2°	90.0°
N17	C20	C21	C26	180.0°	90.0°
H17	N17	C20	C21	2.6°	90.0°
H17	N17	C20	O22	178.3°	90.0°
H18	C18	C19	H19	0.1°	90.0°
C20	C21	C23	C26	179.8°	90.0°
C20	C21	C23	C24	179.9°	90.0°
C20	C21	C23	C27	0.3°	90.0°
C20	C21	C26	C25	159.1°	90.0°
C20	C21	C26	H261	78.2°	90.0°
C20	C21	C26	H262	39.2°	90.0°
O22	C20	C21	C23	178.8°	90.0°
O22	C20	C21	C26	0.9°	90.0°
C21	C23	C24	C27	179.6°	90.0°
C21	C23	C24	C25	20.9°	90.0°
C21	C23	C24	H241	143.5°	90.0°
C21	C23	C24	H242	99.1°	90.0°
C23	C21	C26	C25	21.1°	90.0°
C23	C21	C26	H261	101.6°	90.0°
C23	C21	C26	H262	141.0°	90.0°
C21	C23	C27	O28	11.7°	90.0°
C21	C23	C27	O29	167.6°	90.0°
C26	C21	C23	C24	0.1°	90.0°
C26	C21	C23	C27	179.5°	90.0°
C21	C26	C25	C24	33.1°	90.0°
C21	C26	C25	H261	122.7°	90.0°
C21	C26	C25	H262	120.0°	90.0°
C21	C26	C25	H251	89.0°	90.0°
C21	C26	C25	H252	153.0°	90.0°
C21	C26	H261	H262	122.0°	90.0°
C23	C24	C25	H241	122.6°	90.0°
C23	C24	C25	H242	120.0°	90.0°
C23	C24	H241	H242	121.9°	90.0°
C23	C24	C25	C26	33.2°	90.0°
C23	C24	C25	H251	88.9°	90.0°
C23	C24	C25	H252	153.2°	90.0°
C24	C23	C27	O28	168.8°	90.0°
C24	C23	C27	O29	11.9°	90.0°
C27	C23	C24	C25	159.4°	90.0°
C27	C23	C24	H241	36.8°	90.0°
C27	C23	C24	H242	80.6°	90.0°
C23	C27	O28	O29	179.3°	90.0°
C23	C27	O29	H29	179.4°	90.0°
C25	C24	H241	H242	121.9°	90.0°
C24	C25	C26	H251	122.1°	90.0°
C24	C25	C26	H252	120.0°	90.0°
C24	C25	H251	H252	121.5°	90.0°
C24	C25	C26	H261	89.6°	90.0°
C24	C25	C26	H262	153.0°	90.0°
H241	C24	C25	C26	155.7°	90.0°
H241	C24	C25	H251	33.7°	90.0°
H241	C24	C25	H252	84.2°	90.0°
H242	C24	C25	C26	86.8°	90.0°
H242	C24	C25	H251	151.1°	90.0°
H242	C24	C25	H252	33.2°	90.0°
C26	C25	H251	H252	121.5°	90.0°
C25	C26	H261	H262	122.0°	90.0°
H251	C25	C26	H261	148.3°	90.0°
H251	C25	C26	H262	31.0°	90.0°
H252	C25	C26	H261	30.3°	90.0°
H252	C25	C26	H262	87.0°	90.0°
O28	C27	O29	H29	0.0°	90.0°

Definition date:	2005-07-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BXV