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
TEO      TEO 'MALATE LIKE INTERMEDIATE            ' non-polymer        13   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEO
#
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
 TEO           O4A    O    O        -1.000      0.000    0.000    0.000
 TEO           C4     C    C         0.000      0.000    0.000    0.000
 TEO           O4B    O    OH1       0.000      0.000    0.000    0.000
 TEO           HOB4   H    H         0.000      0.000    0.000    0.000
 TEO           C3     C    C1        0.000      0.000    0.000    0.000
 TEO           H3     H    H         0.000      0.000    0.000    0.000
 TEO           C2     C    CH1       0.000      0.000    0.000    0.000
 TEO           H2     H    H         0.000      0.000    0.000    0.000
 TEO           O2     O    OH1       0.000      0.000    0.000    0.000
 TEO           HO2    H    H         0.000      0.000    0.000    0.000
 TEO           C1     C    C         0.000      0.000    0.000    0.000
 TEO           O1A    O    OC       -0.500      0.000    0.000    0.000
 TEO           O1B    O    OC       -0.500      0.000    0.000    0.000
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
 TEO      O4A    n/a    C4     START
 TEO      C4     O4A    C3     .
 TEO      O4B    C4     HOB4   .
 TEO      HOB4   O4B    .      .
 TEO      C3     C4     C2     .
 TEO      H3     C3     .      .
 TEO      C2     C3     C1     .
 TEO      H2     C2     .      .
 TEO      O2     C2     HO2    .
 TEO      HO2    O2     .      .
 TEO      C1     C2     O1B    .
 TEO      O1A    C1     .      .
 TEO      O1B    C1     .      END
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
 TEO      O1A    C1        deloc       1.250    0.020
 TEO      O1B    C1        deloc       1.250    0.020
 TEO      C1     C2        single      1.500    0.020
 TEO      O2     C2        single      1.432    0.020
 TEO      C2     C3        single      1.510    0.020
 TEO      H2     C2        single      1.099    0.020
 TEO      HO2    O2        single      0.967    0.020
 TEO      C3     C4        double      1.340    0.020
 TEO      H3     C3        single      1.077    0.020
 TEO      C4     O4A       single      1.330    0.020
 TEO      O4B    C4        single      1.330    0.020
 TEO      HOB4   O4B       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
 TEO      O4A    C4     O4B     119.000    3.000
 TEO      O4A    C4     C3      120.500    3.000
 TEO      O4B    C4     C3      120.000    3.000
 TEO      C4     O4B    HOB4    109.470    3.000
 TEO      C4     C3     H3      120.000    3.000
 TEO      C4     C3     C2      120.500    3.000
 TEO      H3     C3     C2      120.000    3.000
 TEO      C3     C2     H2      108.810    3.000
 TEO      C3     C2     O2      109.470    3.000
 TEO      C3     C2     C1      109.470    3.000
 TEO      H2     C2     O2      109.470    3.000
 TEO      H2     C2     C1      108.810    3.000
 TEO      O2     C2     C1      109.470    3.000
 TEO      C2     O2     HO2     109.470    3.000
 TEO      C2     C1     O1A     118.500    3.000
 TEO      C2     C1     O1B     118.500    3.000
 TEO      O1A    C1     O1B     123.000    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
 TEO      var_1    O4A    C4     O4B    HOB4       0.000   20.000   1
 TEO      CONST_1  O4A    C4     C3     C2         0.000    0.000   0
 TEO      var_2    C4     C3     C2     C1         0.000   20.000   1
 TEO      var_3    C3     C2     O2     HO2        0.000   20.000   1
 TEO      var_4    C3     C2     C1     O1B        0.000   20.000   3
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
 TEO      chir_01  C2     C1     O2     C3        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
 TEO      plan-1    C1        0.020
 TEO      plan-1    O1A       0.020
 TEO      plan-1    O1B       0.020
 TEO      plan-1    C2        0.020
 TEO      plan-2    C3        0.020
 TEO      plan-2    C2        0.020
 TEO      plan-2    C4        0.020
 TEO      plan-2    H3        0.020
 TEO      plan-2    O4A       0.020
 TEO      plan-2    O4B       0.020
# ------------------------------------------------------
