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
2HA      2HA 'DIHYDROXYACETONE                    ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HA
#
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
 2HA           O2     O    O         0.000      0.000    0.000    0.000
 2HA           C2     C    C         0.000     -1.207    0.000    0.000
 2HA           C3     C    CH2       0.000     -1.960   -1.305    0.000
 2HA           H3C1   H    H         0.000     -2.588   -1.361   -0.891
 2HA           H3C2   H    H         0.000     -2.588   -1.361    0.891
 2HA           O3     O    OH1       0.000     -1.033   -2.391    0.000
 2HA           H3     H    H         0.000     -1.518   -3.227    0.000
 2HA           C1     C    CH2       0.000     -1.960   -1.305    0.000
 2HA           H1C1   H    H         0.000     -2.588   -1.361   -0.891
 2HA           H1C2   H    H         0.000     -2.588   -1.361    0.891
 2HA           O1     O    OH1       0.000     -1.033   -2.391    0.000
 2HA           H1     H    H         0.000     -1.518   -3.227    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
 2HA      O2     n/a    C2     START
 2HA      C2     O2     C1     .
 2HA      C3     C2     O3     .
 2HA      H3C1   C3     .      .
 2HA      H3C2   C3     .      .
 2HA      O3     C3     H3     .
 2HA      H3     O3     .      .
 2HA      C1     C2     O1     .
 2HA      H1C1   C1     .      .
 2HA      H1C2   C1     .      .
 2HA      O1     C1     H1     .
 2HA      H1     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
 2HA      O1     C1        single      1.432    0.020
 2HA      H1     O1        single      0.967    0.020
 2HA      C2     O2        double      1.220    0.020
 2HA      O3     C3        single      1.432    0.020
 2HA      H3     O3        single      0.967    0.020
 2HA      C1     C2        single      1.510    0.020
 2HA      H1C1   C1        single      1.092    0.020
 2HA      H1C2   C1        single      1.092    0.020
 2HA      C3     C2        single      1.510    0.020
 2HA      H3C1   C3        single      1.092    0.020
 2HA      H3C2   C3        single      1.092    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
 2HA      O2     C2     C3      120.500    3.000
 2HA      O2     C2     C1      120.500    3.000
 2HA      C3     C2     C1      120.000    3.000
 2HA      C2     C3     H3C1    109.470    3.000
 2HA      C2     C3     H3C2    109.470    3.000
 2HA      C2     C3     O3      109.500    3.000
 2HA      H3C1   C3     H3C2    107.900    3.000
 2HA      H3C1   C3     O3      109.470    3.000
 2HA      H3C2   C3     O3      109.470    3.000
 2HA      C3     O3     H3      109.470    3.000
 2HA      C2     C1     H1C1    109.470    3.000
 2HA      C2     C1     H1C2    109.470    3.000
 2HA      C2     C1     O1      109.500    3.000
 2HA      H1C1   C1     H1C2    107.900    3.000
 2HA      H1C1   C1     O1      109.470    3.000
 2HA      H1C2   C1     O1      109.470    3.000
 2HA      C1     O1     H1      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
 2HA      var_1    O2     C2     C3     O3         0.000   20.000   3
 2HA      var_2    C2     C3     O3     H3       180.000   20.000   1
 2HA      var_3    O2     C2     C1     O1         0.000   20.000   3
 2HA      var_4    C2     C1     O1     H1       180.000   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
 2HA      plan-1    C2        0.020
 2HA      plan-1    O2        0.000
 2HA      plan-1    C1        0.000
 2HA      plan-1    C3        0.000
# ------------------------------------------------------
