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
DGY      DGY '(2R)-2,3-DIHYDROXYPROPANOIC ACID    ' non-polymer        12   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGY
#
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
 DGY           O2     O    OC       -0.500      0.000    0.000    0.000
 DGY           C1     C    C         0.000     -0.714   -0.320    0.976
 DGY           O1     O    OC       -0.500     -0.184   -0.577    2.080
 DGY           C2     C    CH1       0.000     -2.210   -0.396    0.824
 DGY           H2     H    H         0.000     -2.550   -1.417    1.051
 DGY           O3     O    OH1       0.000     -2.570   -0.062   -0.518
 DGY           H3     H    H         0.000     -2.271    0.836   -0.716
 DGY           C3     C    CH2       0.000     -2.873    0.587    1.790
 DGY           H3C1   H    H         0.000     -2.534    1.601    1.565
 DGY           H3C2   H    H         0.000     -2.597    0.331    2.815
 DGY           O4     O    OH1       0.000     -4.293    0.514    1.644
 DGY           H4     H    H         0.000     -4.711    1.136    2.255
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
 DGY      O2     n/a    C1     START
 DGY      C1     O2     C2     .
 DGY      O1     C1     .      .
 DGY      C2     C1     C3     .
 DGY      H2     C2     .      .
 DGY      O3     C2     H3     .
 DGY      H3     O3     .      .
 DGY      C3     C2     O4     .
 DGY      H3C1   C3     .      .
 DGY      H3C2   C3     .      .
 DGY      O4     C3     H4     .
 DGY      H4     O4     .      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
 DGY      O1     C1        deloc       1.250    0.020
 DGY      C1     O2        deloc       1.250    0.020
 DGY      C2     C1        single      1.500    0.020
 DGY      O3     C2        single      1.432    0.020
 DGY      C3     C2        single      1.524    0.020
 DGY      H2     C2        single      1.099    0.020
 DGY      H3     O3        single      0.967    0.020
 DGY      O4     C3        single      1.432    0.020
 DGY      H3C1   C3        single      1.092    0.020
 DGY      H3C2   C3        single      1.092    0.020
 DGY      H4     O4        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
 DGY      O2     C1     O1      123.000    3.000
 DGY      O2     C1     C2      118.500    3.000
 DGY      O1     C1     C2      118.500    3.000
 DGY      C1     C2     H2      108.810    3.000
 DGY      C1     C2     O3      109.470    3.000
 DGY      C1     C2     C3      109.470    3.000
 DGY      H2     C2     O3      109.470    3.000
 DGY      H2     C2     C3      108.340    3.000
 DGY      O3     C2     C3      109.470    3.000
 DGY      C2     O3     H3      109.470    3.000
 DGY      C2     C3     H3C1    109.470    3.000
 DGY      C2     C3     H3C2    109.470    3.000
 DGY      C2     C3     O4      109.470    3.000
 DGY      H3C1   C3     H3C2    107.900    3.000
 DGY      H3C1   C3     O4      109.470    3.000
 DGY      H3C2   C3     O4      109.470    3.000
 DGY      C3     O4     H4      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
 DGY      var_1    O2     C1     C2     C3      -119.992   20.000   3
 DGY      var_2    C1     C2     O3     H3       -60.068   20.000   1
 DGY      var_3    C1     C2     C3     O4       179.984   20.000   3
 DGY      var_4    C2     C3     O4     H4       179.972   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
 DGY      chir_01  C2     C1     O3     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
 DGY      plan-1    C1        0.020
 DGY      plan-1    O1        0.000
 DGY      plan-1    O2        0.000
 DGY      plan-1    C2        0.000
# ------------------------------------------------------
