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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
OAF OAF '2,2-difluoro-3,3-dihydroxybutanedioi' non-polymer 14 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAF
#
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
OAF O6 O OC -0.500 0.000 0.000 0.000
OAF C4 C C 0.000 -0.665 -1.036 0.224
OAF O5 O OC -0.500 -0.102 -2.153 0.224
OAF C3 C CT 0.000 -2.145 -0.937 0.494
OAF F1 F F 0.000 -2.365 -0.899 1.876
OAF F2 F F 0.000 -2.793 -2.051 -0.050
OAF C2 C CT 0.000 -2.696 0.338 -0.146
OAF O3 O OH1 0.000 -2.306 1.469 0.634
OAF HO3 H H 0.000 -2.658 1.380 1.529
OAF O4 O OH1 0.000 -2.177 0.469 -1.471
OAF HO4 H H 0.000 -2.441 -0.298 -1.997
OAF C1 C C 0.000 -4.200 0.261 -0.202
OAF O2 O OC -0.500 -4.757 -0.711 -0.758
OAF O1 O OC -0.500 -4.892 1.170 0.308
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
OAF O6 n/a C4 START
OAF C4 O6 C3 .
OAF O5 C4 . .
OAF C3 C4 C2 .
OAF F1 C3 . .
OAF F2 C3 . .
OAF C2 C3 C1 .
OAF O3 C2 HO3 .
OAF HO3 O3 . .
OAF O4 C2 HO4 .
OAF HO4 O4 . .
OAF C1 C2 O1 .
OAF O2 C1 . .
OAF O1 C1 . END
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
OAF O2 C1 deloc 1.250 0.020
OAF C1 C2 single 1.507 0.020
OAF O1 C1 deloc 1.250 0.020
OAF O4 C2 single 1.432 0.020
OAF O3 C2 single 1.432 0.020
OAF C2 C3 single 1.524 0.020
OAF HO4 O4 single 0.967 0.020
OAF HO3 O3 single 0.967 0.020
OAF C3 C4 single 1.507 0.020
OAF F2 C3 single 1.320 0.020
OAF F1 C3 single 1.320 0.020
OAF C4 O6 deloc 1.250 0.020
OAF O5 C4 deloc 1.250 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
OAF O6 C4 O5 123.000 3.000
OAF O6 C4 C3 118.500 3.000
OAF O5 C4 C3 118.500 3.000
OAF C4 C3 F1 109.470 3.000
OAF C4 C3 F2 109.470 3.000
OAF C4 C3 C2 111.000 3.000
OAF F1 C3 F2 109.470 3.000
OAF F1 C3 C2 109.470 3.000
OAF F2 C3 C2 109.470 3.000
OAF C3 C2 O3 109.470 3.000
OAF C3 C2 O4 109.470 3.000
OAF C3 C2 C1 111.000 3.000
OAF O3 C2 O4 109.470 3.000
OAF O3 C2 C1 109.470 3.000
OAF O4 C2 C1 109.470 3.000
OAF C2 O3 HO3 109.470 3.000
OAF C2 O4 HO4 109.470 3.000
OAF C2 C1 O2 118.500 3.000
OAF C2 C1 O1 118.500 3.000
OAF O2 C1 O1 123.000 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
OAF var_1 O6 C4 C3 C2 25.024 20.000 1
OAF var_2 C4 C3 C2 C1 164.981 20.000 1
OAF var_3 C3 C2 O3 HO3 -60.049 20.000 1
OAF var_4 C3 C2 O4 HO4 59.962 20.000 1
OAF var_5 C3 C2 C1 O1 124.983 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
OAF chir_01 C2 C1 O4 O3 negativ
OAF chir_02 C3 C2 F1 F2 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
OAF plan-1 C1 0.020
OAF plan-1 O2 0.020
OAF plan-1 O1 0.020
OAF plan-1 C2 0.020
OAF plan-2 C4 0.020
OAF plan-2 C3 0.020
OAF plan-2 O5 0.020
OAF plan-2 O6 0.020
# ------------------------------------------------------
|
