FLG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C21	doub	1.61Å	1.81Å
C21	N2	sing	1.45Å	55.81Å
C21	N1	sing	1.46Å	1.34Å
N1	C17	sing	1.40Å	1.37Å
C17	C18	sing	1.39Å	1.39Å	Aromatic
C17	C16	doub	1.39Å	1.40Å	Aromatic
C18	C19	doub	1.39Å	1.40Å	Aromatic
C18	H18	sing	1.09Å	1.08Å
C19	C20	sing	1.46Å	1.49Å
C19	C14	sing	1.39Å	1.40Å	Aromatic
C20	O4	sing	1.36Å	1.28Å
C20	O5	doub	1.23Å	1.25Å
O4	H4	sing	0.98Å	0.95Å
C16	C15	sing	1.40Å	1.40Å	Aromatic
C16	H16	sing	1.09Å	1.08Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C15	H15	sing	1.09Å	1.08Å
C14	C10	sing	1.47Å	1.50Å	Aromatic
C10	C9	doub	1.36Å	1.39Å	Aromatic
C10	C11	sing	1.49Å	1.40Å	Aromatic
C9	C4	sing	1.47Å	1.39Å	Aromatic
C9	C8	sing	1.47Å	1.39Å	Aromatic
C4	O2	sing	1.39Å	1.27Å	Aromatic
C4	C5	doub	1.34Å	1.39Å	Aromatic
O2	C3	sing	1.37Å	1.27Å	Aromatic
C5	C6	sing	1.48Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C8	C7	doub	1.34Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C7	C6	sing	1.48Å	1.38Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C6	O3	doub	1.23Å	1.27Å
C11	C3	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.40Å	Aromatic
C3	C2	sing	1.40Å	1.41Å	Aromatic
C2	C1	doub	1.39Å	1.41Å	Aromatic
C2	H2	sing	1.09Å	1.08Å
C12	C13	doub	1.40Å	1.38Å	Aromatic
C12	H12	sing	1.09Å	1.08Å
C13	C1	sing	1.39Å	1.38Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C1	O1	sing	1.36Å	1.33Å
N2	C22	sing	1.44Å	0.00Å
C22	C23	sing	1.49Å	0.00Å
C22	H221	sing	1.09Å	0.00Å
C22	H222	sing	1.09Å	0.00Å
C23	H231	sing	1.10Å	0.00Å
C23	H232	sing	1.10Å	0.00Å
C23	H233	sing	1.10Å	0.00Å
HN1	N2	sing	1.01Å	0.00Å
HO1	O1	sing	0.97Å	0.95Å
HN2	N1	sing	1.02Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C21	N2	107.2°	109.5°
S1	C21	N1	118.2°	110.2°
N2	C21	N1	28.2°	112.5°
C21	N2	C22	90.0°	121.3°
C21	N2	HN1	90.0°	118.4°
C21	N1	C17	122.5°	126.1°
C21	N1	HN2	118.8°	115.7°
N1	C17	C18	119.4°	120.0°
N1	C17	C16	121.0°	120.0°
C17	N1	HN2	118.7°	118.1°
C18	C17	C16	119.6°	120.0°
C17	C18	C19	120.4°	120.0°
C17	C18	H18	119.8°	119.9°
C17	C16	C15	120.0°	120.0°
C17	C16	H16	120.0°	120.7°
C19	C18	H18	119.8°	120.1°
C18	C19	C20	122.0°	118.3°
C18	C19	C14	119.6°	119.6°
C20	C19	C14	118.4°	122.1°
C19	C20	O4	118.8°	112.3°
C19	C20	O5	118.3°	125.3°
C19	C14	C15	120.2°	120.8°
C19	C14	C10	123.3°	121.1°
O4	C20	O5	122.8°	122.4°
C20	O4	H4	109.5°	113.0°
C15	C16	H16	120.0°	119.3°
C16	C15	C14	120.3°	119.6°
C16	C15	H15	119.8°	119.0°
C14	C15	H15	119.9°	121.4°
C15	C14	C10	116.5°	118.1°
C14	C10	C9	121.8°	119.7°
C14	C10	C11	120.9°	122.7°
C9	C10	C11	117.2°	117.7°
C10	C9	C4	118.6°	120.5°
C10	C9	C8	121.6°	122.3°
C10	C11	C3	118.6°	119.6°
C10	C11	C12	122.2°	122.4°
C4	C9	C8	119.8°	117.2°
C9	C4	O2	120.1°	120.4°
C9	C4	C5	120.0°	121.4°
C9	C8	C7	119.5°	122.3°
C9	C8	H8	120.3°	119.9°
O2	C4	C5	119.9°	118.2°
C4	O2	C3	125.6°	119.4°
C4	C5	C6	120.3°	121.2°
C4	C5	H5	119.8°	121.6°
O2	C3	C11	119.9°	122.4°
O2	C3	C2	121.3°	116.3°
C6	C5	H5	119.8°	117.3°
C5	C6	C7	118.7°	117.4°
C5	C6	O3	123.7°	121.2°
C7	C8	H8	120.2°	117.8°
C8	C7	C6	121.6°	120.5°
C8	C7	H7	119.2°	121.5°
C6	C7	H7	119.2°	118.0°
C7	C6	O3	117.5°	121.3°
C3	C11	C12	119.2°	118.0°
C11	C3	C2	118.9°	121.3°
C11	C12	C13	121.8°	120.9°
C11	C12	H12	119.1°	121.1°
C3	C2	C1	121.2°	119.9°
C3	C2	H2	119.4°	120.1°
C1	C2	H2	119.4°	119.9°
C2	C1	C13	119.0°	119.7°
C2	C1	O1	123.9°	120.2°
C13	C12	H12	119.1°	118.0°
C12	C13	C1	120.0°	120.1°
C12	C13	H13	120.0°	119.5°
C1	C13	H13	120.0°	120.4°
C13	C1	O1	117.1°	120.2°
C1	O1	HO1	109.5°	110.3°
N2	C22	C23	90.0°	111.1°
N2	C22	H221	90.0°	107.7°
N2	C22	H222	90.0°	107.8°
C22	N2	HN1	90.0°	118.9°
C23	C22	H221	90.0°	110.5°
C23	C22	H222	90.0°	110.8°
C22	C23	H231	90.0°	110.9°
C22	C23	H232	90.0°	110.9°
C22	C23	H233	90.0°	109.8°
H221	C22	H222	90.0°	108.8°
H231	C23	H232	90.0°	109.3°
H231	C23	H233	90.0°	107.9°
H232	C23	H233	90.0°	108.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C21	N2	N1	117.9°	122.9°
S1	C21	N1	C17	178.2°	155.7°
S1	C21	N2	C22	90.0°	123.0°
S1	C21	N2	HN1	90.0°	43.8°
S1	C21	N1	HN2	1.8°	27.1°
N2	C21	N1	C17	105.0°	81.8°
C21	N2	C22	HN1	90.0°	166.8°
C21	N2	C22	C23	90.0°	178.8°
C21	N2	C22	H221	90.0°	60.1°
C21	N2	C22	H222	90.0°	57.2°
N2	C21	N1	HN2	75.0°	95.5°
C21	N1	C17	HN2	180.0°	177.2°
C21	N1	C17	C18	159.1°	2.8°
C21	N1	C17	C16	21.2°	177.2°
N1	C21	N2	C22	90.0°	0.1°
N1	C21	N2	HN1	90.0°	166.8°
N1	C17	C18	C16	179.7°	180.0°
N1	C17	C18	C19	179.3°	180.0°
N1	C17	C18	H18	0.7°	0.0°
N1	C17	C16	C15	179.4°	180.0°
N1	C17	C16	H16	0.6°	0.0°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	179.6°	180.0°
C17	C18	C19	C14	0.4°	0.0°
C18	C17	C16	C15	0.9°	0.0°
C18	C17	C16	H16	179.1°	180.0°
C18	C17	N1	HN2	20.9°	180.0°
C16	C17	C18	C19	1.0°	0.0°
C16	C17	C18	H18	179.0°	180.0°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C14	0.2°	0.0°
C17	C16	C15	H15	179.8°	180.0°
C16	C17	N1	HN2	158.8°	0.0°
C18	C19	C20	C14	180.0°	179.9°
C18	C19	C20	O4	169.1°	30.0°
C18	C19	C20	O5	11.5°	150.0°
C18	C19	C14	C15	0.3°	0.0°
C18	C19	C14	C10	179.9°	180.0°
H18	C18	C19	C20	0.4°	0.1°
H18	C18	C19	C14	179.6°	180.0°
C19	C20	O4	O5	179.4°	180.0°
C19	C20	O4	H4	179.4°	179.9°
C20	C19	C14	C15	179.7°	180.0°
C20	C19	C14	C10	0.2°	0.1°
C14	C19	C20	O4	11.0°	150.0°
C14	C19	C20	O5	168.4°	30.0°
C19	C14	C15	C16	0.4°	0.0°
C19	C14	C15	C10	179.6°	180.0°
C19	C14	C15	H15	179.6°	180.0°
C19	C14	C10	C9	84.5°	90.2°
C19	C14	C10	C11	98.2°	90.0°
O5	C20	O4	H4	0.0°	0.1°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C10	180.0°	180.0°
H16	C16	C15	C14	179.8°	180.0°
H16	C16	C15	H15	0.2°	0.0°
C15	C14	C10	C9	95.9°	89.9°
C15	C14	C10	C11	81.3°	90.0°
H15	C15	C14	C10	0.0°	0.0°
C14	C10	C9	C11	177.4°	179.8°
C14	C10	C9	C4	178.7°	180.0°
C14	C10	C9	C8	2.5°	0.0°
C14	C10	C11	C3	178.7°	180.0°
C14	C10	C11	C12	2.5°	0.0°
C10	C9	C4	C8	178.8°	180.0°
C10	C9	C4	O2	0.8°	0.0°
C10	C9	C4	C5	179.8°	179.9°
C10	C9	C8	C7	179.1°	180.0°
C10	C9	C8	H8	0.9°	0.0°
C9	C10	C11	C3	1.3°	0.2°
C9	C10	C11	C12	179.9°	179.9°
C11	C10	C9	C4	1.4°	0.1°
C11	C10	C9	C8	179.9°	179.9°
C10	C11	C3	O2	0.6°	0.0°
C10	C11	C3	C12	178.9°	180.0°
C10	C11	C3	C2	178.7°	180.0°
C10	C11	C12	C13	179.5°	180.0°
C10	C11	C12	H12	0.5°	0.0°
C9	C4	O2	C5	179.0°	179.9°
C9	C4	O2	C3	0.0°	0.1°
C9	C4	C5	C6	1.3°	0.1°
C9	C4	C5	H5	178.7°	180.0°
C4	C9	C8	C7	0.3°	0.0°
C4	C9	C8	H8	179.7°	180.0°
C8	C9	C4	O2	179.5°	180.0°
C8	C9	C4	C5	1.4°	0.1°
C9	C8	C7	H8	180.0°	180.0°
C9	C8	C7	C6	1.0°	0.0°
C9	C8	C7	H7	179.0°	180.0°
O2	C4	C5	C6	179.7°	180.0°
O2	C4	C5	H5	0.3°	0.1°
C4	O2	C3	C11	0.1°	0.1°
C4	O2	C3	C2	179.4°	179.8°
C5	C4	O2	C3	179.0°	179.9°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.0°	0.1°
C4	C5	C6	O3	177.9°	179.9°
O2	C3	C11	C2	179.3°	180.0°
O2	C3	C11	C12	179.5°	180.0°
O2	C3	C2	C1	179.9°	180.0°
O2	C3	C2	H2	0.1°	0.0°
C5	C6	C7	C8	1.1°	0.1°
C5	C6	C7	O3	178.0°	180.0°
C5	C6	C7	H7	178.9°	180.0°
H5	C5	C6	C7	179.9°	180.0°
H5	C5	C6	O3	2.1°	0.0°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	O3	176.9°	179.9°
H8	C8	C7	C6	179.1°	180.0°
H8	C8	C7	H7	1.0°	0.1°
H7	C7	C6	O3	3.1°	0.0°
C11	C3	C2	C1	0.5°	0.0°
C11	C3	C2	H2	179.5°	180.0°
C3	C11	C12	C13	0.7°	0.0°
C3	C11	C12	H12	179.3°	180.0°
C12	C11	C3	C2	0.1°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C1	1.1°	0.0°
C11	C12	C13	H13	179.0°	179.9°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C13	0.1°	0.0°
C3	C2	C1	O1	178.4°	180.0°
C2	C1	C13	C12	0.7°	NaN°
C2	C1	C13	O1	178.6°	180.0°
C2	C1	C13	H13	179.4°	179.9°
C2	C1	O1	HO1	113.8°	113.3°
H2	C2	C1	C13	179.9°	180.0°
H2	C2	C1	O1	1.6°	0.0°
C12	C13	C1	H13	180.0°	179.9°
C12	C13	C1	O1	179.3°	180.0°
H12	C12	C13	C1	178.9°	180.0°
H12	C12	C13	H13	1.0°	0.1°
C13	C1	O1	HO1	67.6°	66.7°
H13	C13	C1	O1	0.7°	0.1°
N2	C22	C23	H221	90.0°	119.5°
N2	C22	C23	H222	90.0°	119.8°
N2	C22	H221	H222	90.0°	116.6°
N2	C22	C23	H231	90.0°	61.5°
N2	C22	C23	H232	90.0°	60.2°
N2	C22	C23	H233	90.0°	179.4°
C23	C22	H221	H222	90.0°	121.8°
C22	C23	H231	H232	90.0°	122.6°
C22	C23	H231	H233	90.0°	120.3°
C22	C23	H232	H233	90.0°	120.4°
C23	C22	N2	HN1	90.0°	14.4°
H221	C22	C23	H231	90.0°	179.0°
H221	C22	C23	H232	90.0°	59.4°
H221	C22	C23	H233	90.0°	59.9°
H221	C22	N2	HN1	90.0°	106.7°
H222	C22	C23	H231	90.0°	58.4°
H222	C22	C23	H232	90.0°	180.0°
H222	C22	C23	H233	90.0°	60.8°
H222	C22	N2	HN1	90.0°	136.0°
H231	C23	H232	H233	90.0°	117.1°

Definition date:	2003-02-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1OCB