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
EDO      EDO '1,2-ETHANEDIOL                      ' non-polymer        10   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EDO
#
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
 EDO           O2     O    OH1       0.000      0.000    0.000    0.000
 EDO           HO2    H    H         0.000      0.570    0.404   -0.669
 EDO           C2     C    CH2       0.000     -1.361    0.342   -0.266
 EDO           H21    H    H         0.000     -1.641   -0.025   -1.256
 EDO           H22    H    H         0.000     -1.475    1.428   -0.236
 EDO           C1     C    CH2       0.000     -2.263   -0.296    0.789
 EDO           H11    H    H         0.000     -2.149   -1.381    0.756
 EDO           H12    H    H         0.000     -3.303   -0.034    0.584
 EDO           O1     O    OH1       0.000     -1.897    0.184    2.084
 EDO           HO1    H    H         0.000     -2.469   -0.220    2.750
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
 EDO      O2     n/a    C2     START
 EDO      HO2    O2     .      .
 EDO      C2     O2     C1     .
 EDO      H21    C2     .      .
 EDO      H22    C2     .      .
 EDO      C1     C2     O1     .
 EDO      H11    C1     .      .
 EDO      H12    C1     .      .
 EDO      O1     C1     HO1    .
 EDO      HO1    O1     .      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
 EDO      O1     C1        single      1.432    0.020
 EDO      C1     C2        single      1.524    0.020
 EDO      H11    C1        single      1.092    0.020
 EDO      H12    C1        single      1.092    0.020
 EDO      HO1    O1        single      0.967    0.020
 EDO      C2     O2        single      1.432    0.020
 EDO      H21    C2        single      1.092    0.020
 EDO      H22    C2        single      1.092    0.020
 EDO      HO2    O2        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
 EDO      HO2    O2     C2      109.470    3.000
 EDO      O2     C2     H21     109.470    3.000
 EDO      O2     C2     H22     109.470    3.000
 EDO      O2     C2     C1      109.470    3.000
 EDO      H21    C2     H22     107.900    3.000
 EDO      H21    C2     C1      109.470    3.000
 EDO      H22    C2     C1      109.470    3.000
 EDO      C2     C1     H11     109.470    3.000
 EDO      C2     C1     H12     109.470    3.000
 EDO      C2     C1     O1      109.470    3.000
 EDO      H11    C1     H12     107.900    3.000
 EDO      H11    C1     O1      109.470    3.000
 EDO      H12    C1     O1      109.470    3.000
 EDO      C1     O1     HO1     109.470    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
 EDO      var_1    HO2    O2     C2     C1       179.985   20.000   1
 EDO      var_2    O2     C2     C1     O1        59.966   20.000   3
 EDO      var_3    C2     C1     O1     HO1      179.985   20.000   1
# ------------------------------------------------------
