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
AKR      AKR 'ACRYLIC ACID                        ' non-polymer         8   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKR
#
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
 AKR           OXT    O    OC       -0.500      0.000    0.000    0.000
 AKR           C      C    C         0.000     -0.880    0.000   -0.889
 AKR           O      O    OC       -0.500     -0.549    0.000   -2.096
 AKR           CA     C    C1        0.000     -2.301    0.000   -0.518
 AKR           HA1    H    H         0.000     -2.586    0.000    0.521
 AKR           CB     C    C2        0.000     -3.236    0.000   -1.464
 AKR           HB3    H    H         0.000     -2.954    0.000   -2.506
 AKR           HB2    H    H         0.000     -4.281    0.000   -1.195
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
 AKR      OXT    n/a    C      START
 AKR      C      OXT    CA     .
 AKR      O      C      .      .
 AKR      CA     C      CB     .
 AKR      HA1    CA     .      .
 AKR      CB     CA     HB2    .
 AKR      HB3    CB     .      .
 AKR      HB2    CB     .      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
 AKR      CB     CA        double      1.320    0.020
 AKR      CA     C         single      1.475    0.020
 AKR      HA1    CA        single      1.077    0.020
 AKR      HB2    CB        single      1.077    0.020
 AKR      HB3    CB        single      1.077    0.020
 AKR      O      C         deloc       1.250    0.020
 AKR      C      OXT       deloc       1.250    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
 AKR      OXT    C      O       123.000    3.000
 AKR      OXT    C      CA      120.000    3.000
 AKR      O      C      CA      120.000    3.000
 AKR      C      CA     HA1     120.000    3.000
 AKR      C      CA     CB      120.000    3.000
 AKR      HA1    CA     CB      120.000    3.000
 AKR      CA     CB     HB3     120.000    3.000
 AKR      CA     CB     HB2     120.000    3.000
 AKR      HB3    CB     HB2     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
 AKR      var_1    OXT    C      CA     CB       180.000   20.000   1
 AKR      CONST_1  C      CA     CB     HB2      180.000    0.000   0
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
 AKR      plan-1    CA        0.020
 AKR      plan-1    CB        0.020
 AKR      plan-1    C         0.020
 AKR      plan-1    HA1       0.020
 AKR      plan-1    HB2       0.020
 AKR      plan-1    HB3       0.020
 AKR      plan-2    C         0.020
 AKR      plan-2    CA        0.020
 AKR      plan-2    O         0.020
 AKR      plan-2    OXT       0.020
 AKR      plan-2    HA1       0.020
# ------------------------------------------------------
