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
DOD      DOD 'DEUTERATED WATER                    ' non-polymer         7   3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOD
#
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
 DOD           D2     N    NH2       0.000      0.000    0.000    0.000
 DOD           HD21   H    H         0.000      0.040    0.944   -0.076
 DOD           HD22   H    H         0.000      0.644   -0.691    0.076
 DOD           O      O    O2        0.000     -0.904   -0.334    0.000
 DOD           D1     N    NH2       0.000     -1.491    0.430    0.000
 DOD           HD12   H    H         0.000     -1.023    1.250    0.076
 DOD           HD11   H    H         0.000     -2.404    0.188   -0.076
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
 DOD      D2     n/a    O      START
 DOD      HD21   D2     .      .
 DOD      HD22   D2     .      .
 DOD      O      D2     D1     .
 DOD      D1     O      HD11   .
 DOD      HD12   D1     .      .
 DOD      HD11   D1     .      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
 DOD      D1     O         single      1.335    0.020
 DOD      O      D2        single      1.335    0.020
 DOD      HD11   D1        single      1.010    0.020
 DOD      HD12   D1        single      1.010    0.020
 DOD      HD21   D2        single      1.010    0.020
 DOD      HD22   D2        single      1.010    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
 DOD      HD21   D2     HD22    120.000    3.000
 DOD      HD21   D2     O       120.000    3.000
 DOD      HD22   D2     O       120.000    3.000
 DOD      D2     O      D1      120.000    3.000
 DOD      O      D1     HD12    120.000    3.000
 DOD      O      D1     HD11    120.000    3.000
 DOD      HD12   D1     HD11    120.000    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
 DOD      var_1    HD22   D2     O      D1       175.000   20.000   1
 DOD      var_2    D2     O      D1     HD11     175.000   20.000   1
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
 DOD      plan-1    D1        0.020
 DOD      plan-1    O         0.020
 DOD      plan-1    HD11      0.020
 DOD      plan-1    HD12      0.020
 DOD      plan-2    D2        0.020
 DOD      plan-2    O         0.020
 DOD      plan-2    HD21      0.020
 DOD      plan-2    HD22      0.020
# ------------------------------------------------------
