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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
DBX DBX '2,5-dihydroxybenzenesulfonic acid ' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBX
#
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
DBX O3 O OS 0.000 0.000 0.000 0.000
DBX S1 S ST 0.000 -0.975 -0.826 0.621
DBX O1 O OS 0.000 -0.994 -1.092 2.018
DBX O2 O OH1 0.000 -0.895 -2.179 -0.072
DBX HO2 H H 0.000 -0.105 -2.695 0.038
DBX C1 C CR6 0.000 -2.544 -0.128 0.226
DBX C3 C CR16 0.000 -3.626 -0.953 -0.012
DBX H3 H H 0.000 -3.510 -2.028 0.045
DBX C5 C CR6 0.000 -4.861 -0.404 -0.324
DBX O5 O OH1 0.000 -5.927 -1.216 -0.559
DBX HO5 H H 0.000 -6.392 -1.384 0.272
DBX C4 C CR16 0.000 -5.009 0.973 -0.396
DBX H4 H H 0.000 -5.975 1.402 -0.630
DBX C6 C CR16 0.000 -3.924 1.797 -0.169
DBX H6 H H 0.000 -4.036 2.872 -0.239
DBX C2 C CR6 0.000 -2.691 1.249 0.149
DBX O4 O OH1 0.000 -1.625 2.060 0.382
DBX HO4 H H 0.000 -1.158 2.225 -0.448
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
DBX O3 n/a S1 START
DBX S1 O3 C1 .
DBX O1 S1 . .
DBX O2 S1 HO2 .
DBX HO2 O2 . .
DBX C1 S1 C3 .
DBX C3 C1 C5 .
DBX H3 C3 . .
DBX C5 C3 C4 .
DBX O5 C5 HO5 .
DBX HO5 O5 . .
DBX C4 C5 C6 .
DBX H4 C4 . .
DBX C6 C4 C2 .
DBX H6 C6 . .
DBX C2 C6 O4 .
DBX O4 C2 HO4 .
DBX HO4 O4 . END
DBX 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
DBX C1 C2 double 1.487 0.020
DBX C1 S1 single 1.595 0.020
DBX C3 C1 single 1.390 0.020
DBX O1 S1 double 1.436 0.020
DBX S1 O3 double 1.436 0.020
DBX O2 S1 single 1.635 0.020
DBX O4 C2 single 1.362 0.020
DBX C2 C6 single 1.390 0.020
DBX HO2 O2 single 0.967 0.020
DBX C5 C3 double 1.390 0.020
DBX H3 C3 single 1.083 0.020
DBX C6 C4 double 1.390 0.020
DBX C4 C5 single 1.390 0.020
DBX H4 C4 single 1.083 0.020
DBX HO4 O4 single 0.967 0.020
DBX O5 C5 single 1.362 0.020
DBX HO5 O5 single 0.967 0.020
DBX H6 C6 single 1.083 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
DBX O3 S1 O1 109.500 3.000
DBX O3 S1 O2 109.500 3.000
DBX O3 S1 C1 109.500 3.000
DBX O1 S1 O2 109.500 3.000
DBX O1 S1 C1 109.500 3.000
DBX O2 S1 C1 109.500 3.000
DBX S1 O2 HO2 120.000 3.000
DBX S1 C1 C3 120.000 3.000
DBX S1 C1 C2 120.000 3.000
DBX C3 C1 C2 120.000 3.000
DBX C1 C3 H3 120.000 3.000
DBX C1 C3 C5 120.000 3.000
DBX H3 C3 C5 120.000 3.000
DBX C3 C5 O5 120.000 3.000
DBX C3 C5 C4 120.000 3.000
DBX O5 C5 C4 120.000 3.000
DBX C5 O5 HO5 109.470 3.000
DBX C5 C4 H4 120.000 3.000
DBX C5 C4 C6 120.000 3.000
DBX H4 C4 C6 120.000 3.000
DBX C4 C6 H6 120.000 3.000
DBX C4 C6 C2 120.000 3.000
DBX H6 C6 C2 120.000 3.000
DBX C6 C2 O4 120.000 3.000
DBX C6 C2 C1 120.000 3.000
DBX O4 C2 C1 120.000 3.000
DBX C2 O4 HO4 109.470 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
DBX var_1 O3 S1 O2 HO2 66.488 20.000 1
DBX var_2 O3 S1 C1 C3 143.555 20.000 1
DBX CONST_1 S1 C1 C2 C6 180.000 0.000 0
DBX CONST_2 S1 C1 C3 C5 180.000 0.000 0
DBX CONST_3 C1 C3 C5 C4 0.000 0.000 0
DBX var_3 C3 C5 O5 HO5 89.974 20.000 1
DBX CONST_4 C3 C5 C4 C6 0.000 0.000 0
DBX CONST_5 C5 C4 C6 C2 0.000 0.000 0
DBX CONST_6 C4 C6 C2 O4 180.000 0.000 0
DBX var_4 C6 C2 O4 HO4 -89.937 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
DBX chir_01 S1 C1 O1 O2 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
DBX plan-1 C1 0.020
DBX plan-1 S1 0.020
DBX plan-1 C2 0.020
DBX plan-1 C3 0.020
DBX plan-1 C4 0.020
DBX plan-1 C5 0.020
DBX plan-1 C6 0.020
DBX plan-1 O4 0.020
DBX plan-1 H3 0.020
DBX plan-1 H4 0.020
DBX plan-1 O5 0.020
DBX plan-1 H6 0.020
# ------------------------------------------------------
|
