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
EPO      EPO '(2R,3R)-oxirane-2,3-dicarboxylic aci' non-polymer        11   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EPO
#
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
 EPO           O5     O    OC       -0.500      0.000    0.000    0.000
 EPO           C4     C    C         0.000     -0.686    0.982   -0.361
 EPO           O3     O    OC       -0.500     -0.154    2.109   -0.474
 EPO           C3     C    CH1       0.000     -2.152    0.807   -0.661
 EPO           HO2    H    H         0.000     -2.412    0.423   -1.658
 EPO           O2     O    O2        0.000     -3.068    1.727   -0.064
 EPO           C2     C    CH1       0.000     -3.075    0.411    0.494
 EPO           H2     H    H         0.000     -2.608    0.289    1.482
 EPO           C1     C    C         0.000     -4.249   -0.479    0.182
 EPO           O1     O    OC       -0.500     -5.414   -0.033    0.275
 EPO           O4     O    OC       -0.500     -4.060   -1.666   -0.166
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
 EPO      O5     n/a    C4     START
 EPO      C4     O5     C3     .
 EPO      O3     C4     .      .
 EPO      C3     C4     C2     .
 EPO      HO2    C3     .      .
 EPO      O2     C3     .      .
 EPO      C2     C3     C1     .
 EPO      H2     C2     .      .
 EPO      C1     C2     O4     .
 EPO      O1     C1     .      .
 EPO      O4     C1     .      END
 EPO      C2     O2     .    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
 EPO      O1     C1        deloc       1.250    0.020
 EPO      C1     C2        single      1.500    0.020
 EPO      O4     C1        deloc       1.250    0.020
 EPO      C2     O2        single      1.426    0.020
 EPO      C2     C3        single      1.524    0.020
 EPO      H2     C2        single      1.099    0.020
 EPO      C3     C4        single      1.500    0.020
 EPO      HO2    C3        single      1.099    0.020
 EPO      O2     C3        single      1.426    0.020
 EPO      O3     C4        deloc       1.250    0.020
 EPO      C4     O5        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
 EPO      O5     C4     O3      123.000    3.000
 EPO      O5     C4     C3      118.500    3.000
 EPO      O3     C4     C3      118.500    3.000
 EPO      C4     C3     HO2     108.810    3.000
 EPO      C4     C3     O2      109.470    3.000
 EPO      C4     C3     C2      109.470    3.000
 EPO      HO2    C3     O2      109.470    3.000
 EPO      HO2    C3     C2      108.340    3.000
 EPO      O2     C3     C2       57.699    3.000
 EPO      C3     O2     C2       64.601    3.000
 EPO      C3     C2     H2      108.340    3.000
 EPO      C3     C2     C1      109.470    3.000
 EPO      C3     C2     O2       57.699    3.000
 EPO      H2     C2     C1      108.810    3.000
 EPO      H2     C2     O2      109.470    3.000
 EPO      C1     C2     O2      109.470    3.000
 EPO      C2     C1     O1      118.500    3.000
 EPO      C2     C1     O4      118.500    3.000
 EPO      O1     C1     O4      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
 EPO      var_1    O5     C4     C3     C2        65.060   20.000   3
 EPO      var_2    C4     C3     O2     C2      -106.872   20.000   1
 EPO      var_3    C4     C3     C2     C1      -146.320   20.000   3
 EPO      var_4    C3     C2     C1     O4        67.794   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
 EPO      chir_01  C2     C1     O2     C3        positiv
 EPO      chir_02  C3     C2     O2     C4        negativ
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
 EPO      plan-1    C1        0.020
 EPO      plan-1    O1        0.020
 EPO      plan-1    C2        0.020
 EPO      plan-1    O4        0.020
 EPO      plan-2    C4        0.020
 EPO      plan-2    C3        0.020
 EPO      plan-2    O3        0.020
 EPO      plan-2    O5        0.020
# ------------------------------------------------------
