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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
TH0 TH0 '4-MERCAPTOBENZENE-1,3-DIOL ' non-polymer 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH0
#
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
TH0 O3 O OH1 0.000 0.000 0.000 0.000
TH0 HO3 H H 0.000 0.863 -0.436 -0.001
TH0 C6 C CR6 0.000 -0.614 -0.211 1.197
TH0 C1 C CR16 0.000 0.137 -0.601 2.306
TH0 H1 H H 0.000 1.207 -0.736 2.215
TH0 C5 C CR16 0.000 -1.993 -0.039 1.313
TH0 H5 H H 0.000 -2.575 0.264 0.452
TH0 C4 C CR16 0.000 -2.622 -0.256 2.539
TH0 H4 H H 0.000 -3.692 -0.122 2.630
TH0 C3 C CR6 0.000 -1.871 -0.646 3.649
TH0 S1 S SH1 0.000 -2.713 -0.914 5.203
TH0 HS1 H H 0.000 -4.010 -0.615 5.082
TH0 C2 C CR6 0.000 -0.492 -0.819 3.532
TH0 O1 O OH1 0.000 0.272 -1.198 4.595
TH0 HO1 H H 0.000 -0.284 -1.274 5.382
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
TH0 O3 n/a C6 START
TH0 HO3 O3 . .
TH0 C6 O3 C5 .
TH0 C1 C6 H1 .
TH0 H1 C1 . .
TH0 C5 C6 C4 .
TH0 H5 C5 . .
TH0 C4 C5 C3 .
TH0 H4 C4 . .
TH0 C3 C4 C2 .
TH0 S1 C3 HS1 .
TH0 HS1 S1 . .
TH0 C2 C3 O1 .
TH0 O1 C2 HO1 .
TH0 HO1 O1 . END
TH0 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
TH0 C1 C2 double 1.390 0.020
TH0 C1 C6 single 1.390 0.020
TH0 H1 C1 single 1.083 0.020
TH0 O1 C2 single 1.362 0.020
TH0 C2 C3 single 1.487 0.020
TH0 HO1 O1 single 0.967 0.020
TH0 S1 C3 single 1.720 0.020
TH0 HS1 S1 single 1.330 0.020
TH0 C3 C4 double 1.390 0.020
TH0 C4 C5 single 1.390 0.020
TH0 H4 C4 single 1.083 0.020
TH0 C5 C6 double 1.390 0.020
TH0 H5 C5 single 1.083 0.020
TH0 C6 O3 single 1.362 0.020
TH0 HO3 O3 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
TH0 HO3 O3 C6 109.470 3.000
TH0 O3 C6 C1 120.000 3.000
TH0 O3 C6 C5 120.000 3.000
TH0 C1 C6 C5 120.000 3.000
TH0 C6 C1 H1 120.000 3.000
TH0 C6 C1 C2 120.000 3.000
TH0 H1 C1 C2 120.000 3.000
TH0 C6 C5 H5 120.000 3.000
TH0 C6 C5 C4 120.000 3.000
TH0 H5 C5 C4 120.000 3.000
TH0 C5 C4 H4 120.000 3.000
TH0 C5 C4 C3 120.000 3.000
TH0 H4 C4 C3 120.000 3.000
TH0 C4 C3 S1 120.000 3.000
TH0 C4 C3 C2 120.000 3.000
TH0 S1 C3 C2 120.000 3.000
TH0 C3 S1 HS1 109.500 3.000
TH0 C3 C2 O1 120.000 3.000
TH0 C3 C2 C1 120.000 3.000
TH0 O1 C2 C1 120.000 3.000
TH0 C2 O1 HO1 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
TH0 var_1 HO3 O3 C6 C5 -160.982 20.000 1
TH0 CONST_1 O3 C6 C1 C2 180.000 0.000 0
TH0 CONST_2 C6 C1 C2 C3 0.000 0.000 0
TH0 CONST_3 O3 C6 C5 C4 180.000 0.000 0
TH0 CONST_4 C6 C5 C4 C3 0.000 0.000 0
TH0 CONST_5 C5 C4 C3 C2 0.000 0.000 0
TH0 var_2 C4 C3 S1 HS1 -3.385 20.000 1
TH0 CONST_6 C4 C3 C2 O1 180.000 0.000 0
TH0 var_3 C3 C2 O1 HO1 -2.448 20.000 1
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
TH0 plan-1 C1 0.020
TH0 plan-1 C2 0.020
TH0 plan-1 C6 0.020
TH0 plan-1 H1 0.020
TH0 plan-1 C3 0.020
TH0 plan-1 C4 0.020
TH0 plan-1 C5 0.020
TH0 plan-1 O1 0.020
TH0 plan-1 S1 0.020
TH0 plan-1 H4 0.020
TH0 plan-1 H5 0.020
TH0 plan-1 O3 0.020
# ------------------------------------------------------
|
