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
265      265 '2-nitrothiophene                    ' non-polymer        11   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_265
#
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
 265           OAA    O    O         0.000      0.000    0.000    0.000
 265           NAH    N    N         1.000     -0.836   -0.887    0.000
 265           OAB    O    O        -1.000     -0.486   -2.052    0.000
 265           CAG    C    CR5       0.000     -2.276   -0.545   -0.001
 265           CAE    C    CR15      0.000     -3.276   -1.428   -0.001
 265           HAE    H    H         0.000     -3.108   -2.498   -0.002
 265           SAF    S    S2        0.000     -2.932    1.088    0.000
 265           CAD    C    CR15      0.000     -4.574    0.460    0.000
 265           HAD    H    H         0.000     -5.473    1.063    0.000
 265           CAC    C    CR15      0.000     -4.544   -0.874    0.000
 265           HAC    H    H         0.000     -5.443   -1.477    0.001
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
 265      OAA    n/a    NAH    START
 265      NAH    OAA    CAG    .
 265      OAB    NAH    .      .
 265      CAG    NAH    SAF    .
 265      CAE    CAG    HAE    .
 265      HAE    CAE    .      .
 265      SAF    CAG    CAD    .
 265      CAD    SAF    CAC    .
 265      HAD    CAD    .      .
 265      CAC    CAD    HAC    .
 265      HAC    CAC    .      END
 265      CAE    CAC    .    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
 265      CAE    CAC       single      1.380    0.020
 265      CAE    CAG       double      1.387    0.020
 265      CAC    CAD       double      1.380    0.020
 265      CAD    SAF       single      1.745    0.020
 265      SAF    CAG       single      1.745    0.020
 265      CAG    NAH       single      1.365    0.020
 265      OAB    NAH       single      1.400    0.020
 265      NAH    OAA       double      1.220    0.020
 265      HAE    CAE       single      1.083    0.020
 265      HAC    CAC       single      1.083    0.020
 265      HAD    CAD       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
 265      OAA    NAH    OAB     120.000    3.000
 265      OAA    NAH    CAG     120.000    3.000
 265      OAB    NAH    CAG     120.000    3.000
 265      NAH    CAG    CAE     108.000    3.000
 265      NAH    CAG    SAF     108.000    3.000
 265      CAE    CAG    SAF     108.000    3.000
 265      CAG    CAE    HAE     126.000    3.000
 265      CAG    CAE    CAC     108.000    3.000
 265      HAE    CAE    CAC     126.000    3.000
 265      CAG    SAF    CAD      90.951    3.000
 265      SAF    CAD    HAD     108.000    3.000
 265      SAF    CAD    CAC     108.000    3.000
 265      HAD    CAD    CAC     126.000    3.000
 265      CAD    CAC    HAC     126.000    3.000
 265      CAD    CAC    CAE     108.000    3.000
 265      HAC    CAC    CAE     126.000    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
 265      var_1    OAA    NAH    CAG    SAF       -0.090   20.000   1
 265      CONST_1  NAH    CAG    CAE    CAC      180.000    0.000   0
 265      CONST_2  CAG    CAE    CAC    CAD        0.000    0.000   0
 265      CONST_3  NAH    CAG    SAF    CAD      180.000    0.000   0
 265      CONST_4  CAG    SAF    CAD    CAC        0.000    0.000   0
 265      CONST_5  SAF    CAD    CAC    CAE        0.000    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
 265      plan-1    CAE       0.020
 265      plan-1    CAC       0.020
 265      plan-1    CAG       0.020
 265      plan-1    HAE       0.020
 265      plan-1    CAD       0.020
 265      plan-1    SAF       0.020
 265      plan-1    HAC       0.020
 265      plan-1    HAD       0.020
 265      plan-1    NAH       0.020
 265      plan-2    NAH       0.020
 265      plan-2    CAG       0.020
 265      plan-2    OAB       0.020
 265      plan-2    OAA       0.020
# ------------------------------------------------------
