FLS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	C3	sing	1.53Å	1.53Å
C1	N17	sing	1.47Å	1.46Å
C3	S4	sing	1.81Å	1.67Å
C5	S4	sing	1.81Å	1.66Å
C7	C8	sing	1.41Å	1.39Å
C7	N6	sing	1.34Å	1.40Å
C7	O16	doub	1.22Å	1.25Å
C8	C9	doub	1.36Å	1.37Å
C8	O18	sing	1.36Å	1.38Å
O29	S4	doub	1.42Å	1.44Å
S4	O28	doub	1.42Å	1.44Å
N17	C14	sing	1.38Å	1.36Å
C14	N15	doub	1.32Å	1.35Å	Aromatic
C14	N13	sing	1.33Å	1.36Å	Aromatic
N15	C10	sing	1.33Å	1.36Å	Aromatic
C10	N6	sing	1.37Å	1.41Å
C10	C11	doub	1.41Å	1.39Å	Aromatic
N6	C20	sing	1.47Å	1.47Å
N13	C12	doub	1.32Å	1.35Å	Aromatic
C12	C11	sing	1.40Å	1.39Å	Aromatic
C11	C9	sing	1.46Å	1.45Å
O18	C19	sing	1.36Å	1.37Å
C19	C25	doub	1.39Å	1.39Å	Aromatic
C19	C21	sing	1.39Å	1.39Å	Aromatic
C25	F26	sing	1.35Å	1.34Å
C25	C24	sing	1.38Å	1.40Å	Aromatic
C24	C23	doub	1.38Å	1.40Å	Aromatic
C23	F27	sing	1.35Å	1.34Å
C23	C22	sing	1.38Å	1.39Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
N17	HN17	sing	0.97Å	1.00Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	107.9°	109.5°
C2	C1	N17	110.2°	109.5°
C2	C1	H1	110.6°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H2A	109.5°	109.5°
C1	C2	H2B	109.5°	109.5°
C3	C1	N17	111.3°	109.4°
C1	C3	S4	114.8°	109.5°
C3	C1	H1	109.6°	109.5°
C1	C3	H3	107.7°	109.5°
C1	C3	H3A	106.5°	109.4°
C1	N17	C14	121.8°	120.0°
N17	C1	H1	107.3°	109.4°
C1	N17	HN17	105.6°	120.0°
C3	S4	C5	110.4°	101.9°
C3	S4	O29	113.5°	108.6°
C3	S4	O28	106.0°	108.6°
S4	C3	H3	107.7°	109.5°
S4	C3	H3A	106.5°	109.5°
C5	S4	O29	108.7°	108.6°
C5	S4	O28	109.8°	108.6°
S4	C5	H5	109.5°	109.5°
S4	C5	H5A	109.5°	109.4°
S4	C5	H5B	109.4°	109.4°
C8	C7	N6	121.3°	121.7°
C8	C7	O16	120.2°	119.1°
C7	C8	C9	120.2°	120.1°
C7	C8	O18	116.9°	120.0°
N6	C7	O16	118.5°	119.1°
C7	N6	C10	119.2°	121.0°
C7	N6	C20	120.0°	119.5°
C9	C8	O18	123.0°	120.0°
C8	C9	C11	119.9°	118.3°
C8	C9	H9	120.0°	120.9°
C8	O18	C19	125.8°	118.0°
O29	S4	O28	108.4°	119.2°
N17	C14	N15	118.4°	118.8°
N17	C14	N13	121.6°	118.8°
C14	N17	HN17	105.5°	120.0°
N15	C14	N13	120.0°	122.5°
C14	N15	C10	120.8°	120.4°
C14	N13	C12	120.9°	121.2°
N15	C10	N6	119.9°	121.7°
N15	C10	C11	120.0°	118.7°
N6	C10	C11	120.1°	119.6°
C10	N6	C20	120.8°	119.5°
C10	C11	C12	118.4°	118.8°
C10	C11	C9	119.3°	119.3°
N6	C20	H20	109.5°	109.4°
N6	C20	H20A	109.5°	109.5°
N6	C20	H20B	109.5°	109.4°
N13	C12	C11	119.9°	118.4°
N13	C12	H12	120.0°	120.8°
C12	C11	C9	122.3°	121.9°
C11	C12	H12	120.0°	120.8°
C11	C9	H9	120.0°	120.8°
O18	C19	C25	120.9°	120.0°
O18	C19	C21	118.3°	120.0°
C25	C19	C21	120.9°	120.0°
C19	C25	F26	118.6°	120.1°
C19	C25	C24	120.2°	119.9°
C19	C21	C22	119.2°	120.0°
C19	C21	H21	120.4°	120.0°
F26	C25	C24	121.1°	120.0°
C25	C24	C23	118.6°	120.0°
C25	C24	H24	120.7°	120.0°
C24	C23	F27	121.2°	119.9°
C24	C23	C22	120.8°	120.1°
C23	C24	H24	120.7°	120.0°
F27	C23	C22	118.0°	120.0°
C23	C22	C21	120.4°	120.1°
C23	C22	H22	119.8°	120.0°
C21	C22	H22	119.8°	120.0°
C22	C21	H21	120.4°	120.1°
H2	C2	H2A	109.5°	109.5°
H2	C2	H2B	109.4°	109.4°
H2A	C2	H2B	109.5°	109.4°
H3	C3	H3A	113.8°	109.5°
H5	C5	H5A	109.5°	109.5°
H5	C5	H5B	109.5°	109.5°
H5A	C5	H5B	109.5°	109.5°
H20	C20	H20A	109.4°	109.5°
H20	C20	H20B	109.5°	109.5°
H20A	C20	H20B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	N17	121.0°	120.0°
C2	C1	C3	H1	120.5°	120.0°
C2	C1	N17	H1	120.5°	120.0°
C2	C1	C3	S4	168.7°	180.0°
C2	C1	N17	C14	87.2°	85.0°
C1	C2	H2	H2A	120.0°	120.1°
C1	C2	H2	H2B	120.0°	120.0°
C1	C2	H2A	H2B	120.0°	120.1°
C2	C1	C3	H3	71.3°	60.0°
C2	C1	C3	H3A	51.1°	60.0°
C2	C1	N17	HN17	32.8°	95.0°
C3	C1	N17	H1	119.8°	120.0°
C1	C3	S4	H3	120.0°	120.0°
C1	C3	S4	H3A	117.6°	120.0°
C1	C3	S4	C5	91.7°	180.0°
C1	C3	S4	O29	30.7°	65.5°
C1	C3	S4	O28	149.6°	65.5°
C3	C1	N17	C14	153.1°	155.0°
C3	C1	C2	H2	152.3°	60.0°
C3	C1	C2	H2A	87.7°	60.0°
C3	C1	C2	H2B	32.3°	180.0°
C1	C3	H3	H3A	117.8°	120.0°
C3	C1	N17	HN17	86.9°	25.0°
N17	C1	C3	S4	70.3°	60.0°
C1	N17	C14	HN17	120.0°	180.0°
C1	N17	C14	N15	10.3°	180.0°
C1	N17	C14	N13	169.9°	0.0°
N17	C1	C2	H2	30.6°	180.0°
N17	C1	C2	H2A	150.6°	60.0°
N17	C1	C2	H2B	89.3°	60.0°
N17	C1	C3	H3	49.7°	60.0°
N17	C1	C3	H3A	172.1°	180.0°
C3	S4	C5	O29	125.1°	114.5°
C3	S4	C5	O28	116.5°	114.5°
C3	S4	O29	O28	117.5°	124.9°
S4	C3	C1	H1	48.2°	60.0°
S4	C3	H3	H3A	117.8°	120.0°
C3	S4	C5	H5	1.7°	60.0°
C3	S4	C5	H5A	121.7°	180.0°
C3	S4	C5	H5B	118.3°	60.0°
C5	S4	O29	O28	119.3°	125.0°
C5	S4	C3	H3	28.3°	60.0°
C5	S4	C3	H3A	150.7°	60.0°
S4	C5	H5	H5A	120.0°	120.0°
S4	C5	H5	H5B	120.0°	119.9°
S4	C5	H5A	H5B	120.0°	119.9°
C8	C7	N6	O16	179.5°	179.8°
C7	C8	C9	O18	179.7°	180.0°
C8	C7	N6	C10	0.4°	0.1°
C8	C7	N6	C20	179.8°	180.0°
C7	C8	C9	C11	0.3°	0.0°
C7	C8	O18	C19	173.1°	67.1°
C7	C8	C9	H9	179.7°	179.9°
N6	C7	C8	C9	0.0°	0.0°
N6	C7	C8	O18	179.7°	180.0°
C7	N6	C10	N15	179.4°	180.0°
C7	N6	C10	C20	179.9°	180.0°
C7	N6	C10	C11	0.4°	0.0°
C7	N6	C20	H20	104.2°	0.0°
C7	N6	C20	H20A	15.8°	120.0°
C7	N6	C20	H20B	135.8°	120.0°
O16	C7	C8	C9	179.5°	179.7°
O16	C7	C8	O18	0.8°	0.3°
O16	C7	N6	C10	179.8°	179.7°
O16	C7	N6	C20	0.3°	0.3°
C8	C9	C11	C10	0.3°	0.0°
C8	C9	C11	C12	179.4°	180.0°
C8	C9	C11	H9	180.0°	179.9°
C9	C8	O18	C19	6.5°	112.9°
O18	C8	C9	C11	179.3°	180.0°
C8	O18	C19	C25	65.4°	174.5°
C8	O18	C19	C21	115.4°	5.7°
O18	C8	C9	H9	0.6°	0.0°
O29	S4	C3	H3	150.7°	174.5°
O29	S4	C3	H3A	86.9°	54.5°
O29	S4	C5	H5	126.8°	54.5°
O29	S4	C5	H5A	113.2°	65.5°
O29	S4	C5	H5B	6.8°	174.5°
O28	S4	C3	H3	90.5°	54.5°
O28	S4	C3	H3A	31.9°	174.5°
O28	S4	C5	H5	114.8°	174.4°
O28	S4	C5	H5A	5.2°	65.5°
O28	S4	C5	H5B	125.2°	54.5°
N17	C14	N15	N13	179.9°	180.0°
N17	C14	N15	C10	179.6°	180.0°
N17	C14	N13	C12	179.4°	180.0°
C14	N17	C1	H1	33.3°	35.0°
C14	N15	C10	N6	179.9°	180.0°
C14	N15	C10	C11	0.1°	0.0°
N15	C14	N13	C12	0.8°	0.0°
N15	C14	N17	HN17	130.3°	0.0°
N13	C14	N15	C10	0.5°	0.1°
C14	N13	C12	C11	0.7°	0.0°
N13	C14	N17	HN17	49.8°	180.0°
C14	N13	C12	H12	179.3°	180.0°
N15	C10	N6	C11	179.8°	180.0°
N15	C10	N6	C20	0.4°	0.0°
N15	C10	C11	C12	0.0°	0.0°
N15	C10	C11	C9	179.8°	180.0°
N6	C10	C11	C12	179.8°	180.0°
N6	C10	C11	C9	0.0°	0.0°
C10	N6	C20	H20	76.0°	180.0°
C10	N6	C20	H20A	164.1°	60.0°
C10	N6	C20	H20B	44.1°	60.0°
C11	C10	N6	C20	179.8°	180.0°
C10	C11	C12	N13	0.3°	0.1°
C10	C11	C12	C9	179.7°	180.0°
C10	C11	C12	H12	179.7°	180.0°
C10	C11	C9	H9	179.7°	179.9°
N6	C20	H20	H20A	120.0°	120.0°
N6	C20	H20	H20B	120.0°	119.9°
N6	C20	H20A	H20B	120.0°	120.0°
N13	C12	C11	H12	180.0°	180.0°
N13	C12	C11	C9	179.5°	180.0°
C12	C11	C9	H9	0.5°	0.0°
C9	C11	C12	H12	0.5°	0.0°
O18	C19	C25	C21	179.1°	179.8°
O18	C19	C25	F26	0.1°	0.1°
O18	C19	C25	C24	180.0°	180.0°
O18	C19	C21	C22	179.6°	179.7°
O18	C19	C21	H21	0.4°	0.0°
C19	C25	F26	C24	179.9°	179.9°
C19	C25	C24	C23	0.4°	0.1°
C25	C19	C21	C22	1.2°	0.5°
C19	C25	C24	H24	179.6°	180.0°
C25	C19	C21	H21	178.8°	179.8°
C21	C19	C25	F26	179.2°	179.7°
C21	C19	C25	C24	0.9°	0.2°
C19	C21	C22	C23	1.2°	0.5°
C19	C21	C22	H21	180.0°	179.7°
C19	C21	C22	H22	178.8°	179.8°
F26	C25	C24	C23	179.7°	180.0°
F26	C25	C24	H24	0.3°	0.1°
C25	C24	C23	H24	180.0°	179.9°
C25	C24	C23	F27	179.7°	180.0°
C25	C24	C23	C22	0.3°	0.1°
C24	C23	F27	C22	179.3°	179.9°
C24	C23	C22	C21	0.7°	0.2°
C24	C23	C22	H22	179.2°	179.9°
F27	C23	C22	C21	179.9°	179.7°
F27	C23	C24	H24	0.3°	0.1°
F27	C23	C22	H22	0.1°	0.0°
C23	C22	C21	H22	180.0°	179.7°
C22	C23	C24	H24	179.6°	180.0°
C23	C22	C21	H21	178.8°	179.8°
H1	C1	C2	H2	87.8°	60.0°
H1	C1	C2	H2A	32.2°	180.0°
H1	C1	C2	H2B	152.2°	59.9°
H1	C1	C3	H3	168.2°	180.0°
H1	C1	C3	H3A	69.4°	60.0°
H1	C1	N17	HN17	153.3°	145.1°
H2	C2	H2A	H2B	119.9°	119.9°
H5	C5	H5A	H5B	120.0°	120.1°
H20	C20	H20A	H20B	120.0°	120.1°
H22	C22	C21	H21	1.2°	0.1°

Definition date:	2008-12-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3FLS