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
TFB      TFB 'TETRAHYDROFURAN-2-CARBOXYLIC ACID   ' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFB
#
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
 TFB           OXT    O    OC       -0.500      0.000    0.000    0.000
 TFB           C      C    C         0.000     -1.129    0.365    0.396
 TFB           OB     O    OC       -0.500     -1.349    0.497    1.621
 TFB           CA     C    CH1       0.000     -2.223    0.646   -0.601
 TFB           HA     H    H         0.000     -2.552    1.692   -0.522
 TFB           CB     C    CH2       0.000     -3.414   -0.309   -0.377
 TFB           HB1    H    H         0.000     -4.215    0.161    0.197
 TFB           HB2    H    H         0.000     -3.110   -1.235    0.116
 TFB           CG     C    CH2       0.000     -3.916   -0.625   -1.804
 TFB           HG1    H    H         0.000     -4.945   -0.292   -1.960
 TFB           HG2    H    H         0.000     -3.839   -1.688   -2.041
 TFB           CD     C    CH2       0.000     -2.969    0.179   -2.721
 TFB           HD2    H    H         0.000     -3.389    1.153   -2.981
 TFB           HD1    H    H         0.000     -2.731   -0.369   -3.635
 TFB           OA     O    O2        0.000     -1.766    0.364   -1.941
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
 TFB      OXT    n/a    C      START
 TFB      C      OXT    CA     .
 TFB      OB     C      .      .
 TFB      CA     C      CB     .
 TFB      HA     CA     .      .
 TFB      CB     CA     CG     .
 TFB      HB1    CB     .      .
 TFB      HB2    CB     .      .
 TFB      CG     CB     CD     .
 TFB      HG1    CG     .      .
 TFB      HG2    CG     .      .
 TFB      CD     CG     OA     .
 TFB      HD2    CD     .      .
 TFB      HD1    CD     .      .
 TFB      OA     CD     .      END
 TFB      OA     CA     .    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
 TFB      OA     CA        single      1.426    0.020
 TFB      OA     CD        single      1.426    0.020
 TFB      CA     C         single      1.500    0.020
 TFB      CB     CA        single      1.524    0.020
 TFB      HA     CA        single      1.099    0.020
 TFB      OB     C         deloc       1.250    0.020
 TFB      C      OXT       deloc       1.250    0.020
 TFB      CG     CB        single      1.524    0.020
 TFB      HB1    CB        single      1.092    0.020
 TFB      HB2    CB        single      1.092    0.020
 TFB      CD     CG        single      1.524    0.020
 TFB      HG1    CG        single      1.092    0.020
 TFB      HG2    CG        single      1.092    0.020
 TFB      HD1    CD        single      1.092    0.020
 TFB      HD2    CD        single      1.092    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
 TFB      OXT    C      OB      123.000    3.000
 TFB      OXT    C      CA      118.500    3.000
 TFB      OB     C      CA      118.500    3.000
 TFB      C      CA     HA      108.810    3.000
 TFB      C      CA     CB      109.470    3.000
 TFB      C      CA     OA      109.470    3.000
 TFB      HA     CA     CB      108.340    3.000
 TFB      HA     CA     OA      109.470    3.000
 TFB      CB     CA     OA      109.470    3.000
 TFB      CA     CB     HB1     109.470    3.000
 TFB      CA     CB     HB2     109.470    3.000
 TFB      CA     CB     CG      111.000    3.000
 TFB      HB1    CB     HB2     107.900    3.000
 TFB      HB1    CB     CG      109.470    3.000
 TFB      HB2    CB     CG      109.470    3.000
 TFB      CB     CG     HG1     109.470    3.000
 TFB      CB     CG     HG2     109.470    3.000
 TFB      CB     CG     CD      111.000    3.000
 TFB      HG1    CG     HG2     107.900    3.000
 TFB      HG1    CG     CD      109.470    3.000
 TFB      HG2    CG     CD      109.470    3.000
 TFB      CG     CD     HD2     109.470    3.000
 TFB      CG     CD     HD1     109.470    3.000
 TFB      CG     CD     OA      109.470    3.000
 TFB      HD2    CD     HD1     107.900    3.000
 TFB      HD2    CD     OA      109.470    3.000
 TFB      HD1    CD     OA      109.470    3.000
 TFB      CD     OA     CA      111.800    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
 TFB      var_1    OXT    C      CA     CB       118.572   20.000   3
 TFB      var_2    C      CA     CB     CG      -150.000   20.000   3
 TFB      var_3    CA     CB     CG     CD         0.000   20.000   3
 TFB      var_4    CB     CG     CD     OA        30.000   20.000   3
 TFB      var_5    CG     CD     OA     CA       -30.000   20.000   1
 TFB      var_6    CD     OA     CA     C        150.000   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
 TFB      chir_01  CA     OA     C      CB        positiv
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
 TFB      plan-1    C         0.020
 TFB      plan-1    CA        0.000
 TFB      plan-1    OB        0.000
 TFB      plan-1    OXT       0.000
# ------------------------------------------------------
