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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
# ------------------------------------------------------
|
