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
PLL      PLL 'Palladium(II) allyl complex         ' non-polymer         9   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLL
#
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
 PLL           H19A   H    H         0.000     -1.309    0.993    1.419
 PLL           C19    C    CH2       0.000     -1.051    1.082    0.362
 PLL           H19    H    H         0.000     -0.818    2.124    0.132
 PLL           C21    C    CH1       0.000     -1.314    0.000   -0.688
 PLL           H21    H    H         0.000     -1.750    0.000   -1.697
 PLL           PD     PD   PD        0.000      0.452    0.000   -0.014
 PLL           C20    C    CH2       0.000     -1.051   -1.082    0.362
 PLL           H20A   H    H         0.000     -1.721   -0.936    1.212
 PLL           H20    H    H         0.000     -1.229   -2.067   -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
 PLL      H19A   n/a    C19    START
 PLL      C19    H19A   PD     .
 PLL      H19    C19    .      .
 PLL      C21    C19    H21    .
 PLL      H21    C21    .      .
 PLL      PD     C19    C20    .
 PLL      C20    PD     H20    .
 PLL      H20A   C20    .      .
 PLL      H20    C20    .      END
 PLL      C20    C21    .    ADD
 PLL      C21    PD     .    ADD
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
 PLL      C20    C21       single      1.524    0.020
 PLL      C21    C19       single      1.524    0.020
 PLL      PD     C19       single      1.890    0.020
 PLL      C20    PD        single      1.890    0.020
 PLL      C21    PD        single      1.890    0.020
 PLL      H20    C20       single      1.092    0.020
 PLL      H20A   C20       single      1.092    0.020
 PLL      H21    C21       single      1.099    0.020
 PLL      H19    C19       single      1.092    0.020
 PLL      C19    H19A      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
 PLL      H19A   C19    H19     107.900    3.000
 PLL      H19A   C19    C21     109.470    3.000
 PLL      H19A   C19    PD      109.500    3.000
 PLL      H19    C19    C21     109.470    3.000
 PLL      H19    C19    PD      109.500    3.000
 PLL      C21    C19    PD       66.241    3.000
 PLL      C19    C21    H21     108.340    3.000
 PLL      C19    C21    C20     109.470    3.000
 PLL      C19    C21    PD       66.206    3.000
 PLL      C20    C21    PD       66.206    3.000
 PLL      H21    C21    C20     108.340    3.000
 PLL      H21    C21    PD      109.500    3.000
 PLL      C19    PD     C20      69.859    3.000
 PLL      C19    PD     C21      47.554    3.000
 PLL      C20    PD     C21      47.554    3.000
 PLL      PD     C20    H20A    109.500    3.000
 PLL      PD     C20    H20     109.500    3.000
 PLL      PD     C20    C21      66.241    3.000
 PLL      H20A   C20    H20     107.900    3.000
 PLL      H20A   C20    C21     109.470    3.000
 PLL      H20    C20    C21     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
 PLL      var_1    H19A   C19    C21    C20      -45.495   20.000   3
 PLL      var_2    H19A   C19    PD     C20       58.468   20.000   1
 PLL      var_3    C19    PD     C20    C21       50.659   20.000   1
 PLL      var_4    PD     C20    C21    C19      -63.705   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
 PLL      chir_01  C21    C20    PD     C19       positiv
# ------------------------------------------------------
