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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
HXX HXX '3,6-dichloro-2-hydroxybenzoic acid ' non-polymer 15 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HXX
#
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
HXX CL2 CL CL 0.000 0.000 0.000 0.000
HXX C6 C CR6 0.000 -1.524 0.832 -0.003
HXX C1 C CR6 0.000 -2.719 0.104 0.032
HXX "C1'" C C 0.000 -2.690 -1.368 0.067
HXX "O2'" O OC -0.500 -2.694 -2.019 -1.001
HXX "O1'" O OC -0.500 -2.661 -1.967 1.165
HXX C2 C CR6 0.000 -3.944 0.786 0.023
HXX O2 O OH1 0.000 -5.110 0.092 0.051
HXX HO2 H H 0.000 -5.395 -0.093 -0.854
HXX C5 C CR16 0.000 -1.559 2.210 -0.035
HXX H5 H H 0.000 -0.634 2.773 -0.058
HXX C4 C CR16 0.000 -2.772 2.879 -0.037
HXX H4 H H 0.000 -2.790 3.961 -0.062
HXX C3 C CR6 0.000 -3.959 2.173 -0.009
HXX CL1 CL CL 0.000 -5.473 3.023 -0.013
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
HXX CL2 n/a C6 START
HXX C6 CL2 C5 .
HXX C1 C6 C2 .
HXX "C1'" C1 "O1'" .
HXX "O2'" "C1'" . .
HXX "O1'" "C1'" . .
HXX C2 C1 O2 .
HXX O2 C2 HO2 .
HXX HO2 O2 . .
HXX C5 C6 C4 .
HXX H5 C5 . .
HXX C4 C5 C3 .
HXX H4 C4 . .
HXX C3 C4 CL1 .
HXX CL1 C3 . END
HXX C2 C3 . 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
HXX C2 C1 double 1.487 0.020
HXX O2 C2 single 1.362 0.020
HXX C2 C3 single 1.487 0.020
HXX C3 C4 double 1.390 0.020
HXX CL1 C3 single 1.795 0.020
HXX C4 C5 single 1.390 0.020
HXX H4 C4 single 1.083 0.020
HXX C5 C6 double 1.390 0.020
HXX H5 C5 single 1.083 0.020
HXX C6 CL2 single 1.795 0.020
HXX C1 C6 single 1.487 0.020
HXX "O1'" "C1'" deloc 1.250 0.020
HXX "C1'" C1 single 1.500 0.020
HXX "O2'" "C1'" deloc 1.250 0.020
HXX HO2 O2 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
HXX CL2 C6 C1 120.000 3.000
HXX CL2 C6 C5 120.000 3.000
HXX C1 C6 C5 120.000 3.000
HXX C6 C1 "C1'" 120.000 3.000
HXX C6 C1 C2 120.000 3.000
HXX "C1'" C1 C2 120.000 3.000
HXX C1 "C1'" "O2'" 120.000 3.000
HXX C1 "C1'" "O1'" 120.000 3.000
HXX "O2'" "C1'" "O1'" 123.000 3.000
HXX C1 C2 O2 120.000 3.000
HXX C1 C2 C3 120.000 3.000
HXX O2 C2 C3 120.000 3.000
HXX C2 O2 HO2 109.470 3.000
HXX C6 C5 H5 120.000 3.000
HXX C6 C5 C4 120.000 3.000
HXX H5 C5 C4 120.000 3.000
HXX C5 C4 H4 120.000 3.000
HXX C5 C4 C3 120.000 3.000
HXX H4 C4 C3 120.000 3.000
HXX C4 C3 CL1 120.000 3.000
HXX C4 C3 C2 120.000 3.000
HXX CL1 C3 C2 120.000 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
HXX CONST_1 CL2 C6 C1 C2 180.000 0.000 0
HXX var_1 C6 C1 "C1'" "O1'" 89.950 20.000 1
HXX CONST_2 C6 C1 C2 O2 180.000 0.000 0
HXX CONST_3 C1 C2 C3 C4 0.000 0.000 0
HXX var_2 C1 C2 O2 HO2 -90.308 20.000 1
HXX CONST_4 CL2 C6 C5 C4 180.000 0.000 0
HXX CONST_5 C6 C5 C4 C3 0.000 0.000 0
HXX CONST_6 C5 C4 C3 CL1 180.000 0.000 0
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
HXX plan-1 C2 0.020
HXX plan-1 C3 0.020
HXX plan-1 C1 0.020
HXX plan-1 O2 0.020
HXX plan-1 C4 0.020
HXX plan-1 C5 0.020
HXX plan-1 C6 0.020
HXX plan-1 CL1 0.020
HXX plan-1 H4 0.020
HXX plan-1 H5 0.020
HXX plan-1 CL2 0.020
HXX plan-1 "C1'" 0.020
HXX plan-2 "C1'" 0.020
HXX plan-2 "O1'" 0.020
HXX plan-2 "O2'" 0.020
HXX plan-2 C1 0.020
# ------------------------------------------------------
|
