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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
SPA SPA 'THIOPHENEACETIC ACID ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPA
#
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
SPA O2 O OC -0.500 0.000 0.000 0.000
SPA C7 C C 0.000 -1.162 0.174 -0.428
SPA O1 O OC -0.500 -1.578 1.332 -0.654
SPA C6 C CH2 0.000 -2.062 -1.010 -0.672
SPA H61 H H 0.000 -2.204 -1.556 0.263
SPA H62 H H 0.000 -1.603 -1.669 -1.412
SPA C2 C CR5 0.000 -3.396 -0.530 -1.182
SPA C3 C CR15 0.000 -3.794 -0.320 -2.460
SPA H3 H H 0.000 -3.114 -0.495 -3.284
SPA C4 C CR15 0.000 -5.082 0.122 -2.696
SPA H4 H H 0.000 -5.429 0.289 -3.708
SPA C5 C CR15 0.000 -5.904 0.343 -1.643
SPA H5 H H 0.000 -6.931 0.689 -1.640
SPA S1 S S2 0.000 -4.858 -0.085 -0.261
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
SPA O2 n/a C7 START
SPA C7 O2 C6 .
SPA O1 C7 . .
SPA C6 C7 C2 .
SPA H61 C6 . .
SPA H62 C6 . .
SPA C2 C6 C3 .
SPA C3 C2 C4 .
SPA H3 C3 . .
SPA C4 C3 C5 .
SPA H4 C4 . .
SPA C5 C4 S1 .
SPA H5 C5 . .
SPA S1 C5 . END
SPA S1 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
SPA S1 C2 single 1.745 0.020
SPA S1 C5 single 1.745 0.020
SPA C3 C2 double 1.387 0.020
SPA C2 C6 single 1.510 0.020
SPA C4 C3 single 1.380 0.020
SPA H3 C3 single 1.083 0.020
SPA C5 C4 double 1.380 0.020
SPA H4 C4 single 1.083 0.020
SPA H5 C5 single 1.083 0.020
SPA C6 C7 single 1.510 0.020
SPA H61 C6 single 1.092 0.020
SPA H62 C6 single 1.092 0.020
SPA O1 C7 deloc 1.250 0.020
SPA C7 O2 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
SPA O2 C7 O1 123.000 3.000
SPA O2 C7 C6 118.500 3.000
SPA O1 C7 C6 118.500 3.000
SPA C7 C6 H61 109.470 3.000
SPA C7 C6 H62 109.470 3.000
SPA C7 C6 C2 109.500 3.000
SPA H61 C6 H62 107.900 3.000
SPA H61 C6 C2 109.470 3.000
SPA H62 C6 C2 109.470 3.000
SPA C6 C2 C3 126.000 3.000
SPA C6 C2 S1 108.000 3.000
SPA C3 C2 S1 108.000 3.000
SPA C2 C3 H3 126.000 3.000
SPA C2 C3 C4 108.000 3.000
SPA H3 C3 C4 126.000 3.000
SPA C3 C4 H4 126.000 3.000
SPA C3 C4 C5 108.000 3.000
SPA H4 C4 C5 126.000 3.000
SPA C4 C5 H5 126.000 3.000
SPA C4 C5 S1 108.000 3.000
SPA H5 C5 S1 108.000 3.000
SPA C5 S1 C2 98.080 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
SPA var_1 O2 C7 C6 C2 -179.991 20.000 3
SPA var_2 C7 C6 C2 C3 89.702 20.000 2
SPA CONST_1 C6 C2 C3 C4 180.000 0.000 0
SPA CONST_2 C2 C3 C4 C5 0.000 0.000 0
SPA CONST_3 C3 C4 C5 S1 0.000 0.000 0
SPA CONST_4 C4 C5 S1 C2 0.000 0.000 0
SPA CONST_5 C5 S1 C2 C6 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
SPA plan-1 C2 0.020
SPA plan-1 S1 0.020
SPA plan-1 C3 0.020
SPA plan-1 C6 0.020
SPA plan-1 C4 0.020
SPA plan-1 C5 0.020
SPA plan-1 H3 0.020
SPA plan-1 H4 0.020
SPA plan-1 H5 0.020
SPA plan-2 C7 0.020
SPA plan-2 C6 0.020
SPA plan-2 O1 0.020
SPA plan-2 O2 0.020
# ------------------------------------------------------
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