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
LAC      LAC 'LACTIC ACID                         ' non-polymer        11   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAC
#
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
 LAC           OXT    O    OC       -0.500      0.000    0.000    0.000
 LAC           C1     C    C         0.000     -1.249    0.033    0.063
 LAC           O1     O    OC       -0.500     -1.915    0.419   -0.923
 LAC           C2     C    CH1       0.000     -1.952   -0.395    1.326
 LAC           H2     H    H         0.000     -1.703   -1.442    1.547
 LAC           O2     O    OH1       0.000     -3.364   -0.268    1.151
 LAC           HO2    H    H         0.000     -3.582    0.653    0.955
 LAC           C3     C    CH3       0.000     -1.500    0.494    2.486
 LAC           H33    H    H         0.000     -0.453    0.401    2.616
 LAC           H32    H    H         0.000     -1.741    1.503    2.274
 LAC           H31    H    H         0.000     -1.993    0.194    3.374
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
 LAC      OXT    n/a    C1     START
 LAC      C1     OXT    C2     .
 LAC      O1     C1     .      .
 LAC      C2     C1     C3     .
 LAC      H2     C2     .      .
 LAC      O2     C2     HO2    .
 LAC      HO2    O2     .      .
 LAC      C3     C2     H31    .
 LAC      H33    C3     .      .
 LAC      H32    C3     .      .
 LAC      H31    C3     .      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
 LAC      C2     C1        single      1.500    0.020
 LAC      O1     C1        deloc       1.250    0.020
 LAC      C1     OXT       deloc       1.250    0.020
 LAC      C3     C2        single      1.524    0.020
 LAC      O2     C2        single      1.432    0.020
 LAC      H2     C2        single      1.099    0.020
 LAC      H31    C3        single      1.059    0.020
 LAC      H32    C3        single      1.059    0.020
 LAC      H33    C3        single      1.059    0.020
 LAC      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
 LAC      OXT    C1     O1      123.000    3.000
 LAC      OXT    C1     C2      118.500    3.000
 LAC      O1     C1     C2      118.500    3.000
 LAC      C1     C2     H2      108.810    3.000
 LAC      C1     C2     O2      109.470    3.000
 LAC      C1     C2     C3      109.470    3.000
 LAC      H2     C2     O2      109.470    3.000
 LAC      H2     C2     C3      108.340    3.000
 LAC      O2     C2     C3      109.470    3.000
 LAC      C2     O2     HO2     109.470    3.000
 LAC      C2     C3     H33     109.470    3.000
 LAC      C2     C3     H32     109.470    3.000
 LAC      C2     C3     H31     109.470    3.000
 LAC      H33    C3     H32     109.470    3.000
 LAC      H33    C3     H31     109.470    3.000
 LAC      H32    C3     H31     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
 LAC      var_1    OXT    C1     C2     C3        59.986   20.000   3
 LAC      var_2    C1     C2     O2     HO2      -59.927   20.000   1
 LAC      var_3    C1     C2     C3     H31     -179.954   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
 LAC      chir_01  C2     C1     C3     O2        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
 LAC      plan-1    C1        0.020
 LAC      plan-1    C2        0.000
 LAC      plan-1    O1        0.000
 LAC      plan-1    OXT       0.000
# ------------------------------------------------------
