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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
2FG 2FG '2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRAN' pyranose 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FG
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2FG C1 C CH1 0.000 0.000 0.000 0.000
2FG H1 H H 0.000 0.245 -0.047 1.070
2FG O1 O OH1 0.000 1.005 -0.688 -0.749
2FG HO1 H H 0.000 1.041 -1.612 -0.467
2FG O5 O O2 0.000 -1.269 -0.617 -0.226
2FG C5 C CH1 0.000 -2.346 -0.020 0.500
2FG H5 H H 0.000 -2.132 -0.067 1.577
2FG C6 C CH2 0.000 -3.642 -0.776 0.203
2FG H6 H H 0.000 -3.808 -0.804 -0.876
2FG H6A H H 0.000 -4.479 -0.265 0.684
2FG O6 O OH1 0.000 -3.542 -2.110 0.706
2FG HO6 H H 0.000 -4.362 -2.587 0.519
2FG C4 C CH1 0.000 -2.498 1.443 0.072
2FG H4 H H 0.000 -3.296 1.916 0.661
2FG O4 O OH1 0.000 -2.829 1.504 -1.316
2FG HO4 H H 0.000 -2.920 2.429 -1.584
2FG C3 C CH1 0.000 -1.176 2.178 0.318
2FG H3 H H 0.000 -0.948 2.176 1.393
2FG O3 O OH1 0.000 -1.286 3.525 -0.146
2FG HO3 H H 0.000 -0.449 3.986 0.002
2FG C2 C CH1 0.000 -0.058 1.463 -0.447
2FG H2 H H 0.000 -0.262 1.510 -1.525
2FG F2 F F 0.000 1.166 2.083 -0.174
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
2FG C1 n/a O5 START
2FG H1 C1 . .
2FG O1 C1 HO1 .
2FG HO1 O1 . .
2FG O5 C1 . END
2FG C5 O5 C4 .
2FG H5 C5 . .
2FG C6 C5 O6 .
2FG H6 C6 . .
2FG H6A C6 . .
2FG O6 C6 HO6 .
2FG HO6 O6 . .
2FG C4 C5 C3 .
2FG H4 C4 . .
2FG O4 C4 HO4 .
2FG HO4 O4 . .
2FG C3 C4 C2 .
2FG H3 C3 . .
2FG O3 C3 HO3 .
2FG HO3 O3 . .
2FG C2 C3 F2 .
2FG H2 C2 . .
2FG F2 C2 . .
2FG C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
2FG O5 C1 single 1.426 0.020
2FG O1 C1 single 1.432 0.020
2FG C1 C2 single 1.524 0.020
2FG H1 C1 single 1.099 0.020
2FG HO1 O1 single 0.967 0.020
2FG C2 C3 single 1.524 0.020
2FG F2 C2 single 1.370 0.020
2FG H2 C2 single 1.099 0.020
2FG C3 C4 single 1.524 0.020
2FG O3 C3 single 1.432 0.020
2FG H3 C3 single 1.099 0.020
2FG HO3 O3 single 0.967 0.020
2FG C4 C5 single 1.524 0.020
2FG O4 C4 single 1.432 0.020
2FG H4 C4 single 1.099 0.020
2FG HO4 O4 single 0.967 0.020
2FG C6 C5 single 1.524 0.020
2FG C5 O5 single 1.426 0.020
2FG H5 C5 single 1.099 0.020
2FG O6 C6 single 1.432 0.020
2FG H6 C6 single 1.092 0.020
2FG H6A C6 single 1.092 0.020
2FG HO6 O6 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
2FG H1 C1 O1 109.470 3.000
2FG H1 C1 O5 109.470 3.000
2FG O1 C1 O5 109.470 3.000
2FG H1 C1 C2 108.340 3.000
2FG O1 C1 C2 109.470 3.000
2FG O5 C1 C2 109.470 3.000
2FG C1 O1 HO1 109.470 3.000
2FG C1 O5 C5 111.800 3.000
2FG O5 C5 H5 109.470 3.000
2FG O5 C5 C6 109.470 3.000
2FG O5 C5 C4 109.470 3.000
2FG H5 C5 C6 108.340 3.000
2FG H5 C5 C4 108.340 3.000
2FG C6 C5 C4 111.000 3.000
2FG C5 C6 H6 109.470 3.000
2FG C5 C6 H6A 109.470 3.000
2FG C5 C6 O6 109.470 3.000
2FG H6 C6 H6A 107.900 3.000
2FG H6 C6 O6 109.470 3.000
2FG H6A C6 O6 109.470 3.000
2FG C6 O6 HO6 109.470 3.000
2FG C5 C4 H4 108.340 3.000
2FG C5 C4 O4 109.470 3.000
2FG C5 C4 C3 111.000 3.000
2FG H4 C4 O4 109.470 3.000
2FG H4 C4 C3 108.340 3.000
2FG O4 C4 C3 109.470 3.000
2FG C4 O4 HO4 109.470 3.000
2FG C4 C3 H3 108.340 3.000
2FG C4 C3 O3 109.470 3.000
2FG C4 C3 C2 111.000 3.000
2FG H3 C3 O3 109.470 3.000
2FG H3 C3 C2 108.340 3.000
2FG O3 C3 C2 109.470 3.000
2FG C3 O3 HO3 109.470 3.000
2FG C3 C2 H2 108.340 3.000
2FG C3 C2 F2 109.500 3.000
2FG C3 C2 C1 111.000 3.000
2FG H2 C2 F2 109.500 3.000
2FG H2 C2 C1 108.340 3.000
2FG F2 C2 C1 109.500 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
2FG var_1 O5 C1 O1 HO1 -60.020 20.000 1
2FG var_2 C1 O5 C5 C4 60.000 20.000 1
2FG var_3 O5 C5 C6 O6 65.035 20.000 3
2FG var_4 C5 C6 O6 HO6 179.996 20.000 1
2FG var_5 O5 C5 C4 C3 -60.000 20.000 3
2FG var_6 C5 C4 O4 HO4 -179.760 20.000 1
2FG var_7 C5 C4 C3 C2 60.000 20.000 3
2FG var_8 C4 C3 O3 HO3 -179.499 20.000 1
2FG var_9 C4 C3 C2 F2 180.000 20.000 3
2FG var_10 C3 C2 C1 O5 60.000 20.000 3
2FG var_1 C5 O5 C1 C2 0.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2FG chir_01 C1 O1 C2 O5 negativ
2FG chir_02 C2 C1 F2 C3 positiv
2FG chir_03 C3 C2 O3 C4 negativ
2FG chir_04 C4 C3 O4 C5 negativ
2FG chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
