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
CPT      CPT 'Cisplatin                           ' non-polymer        11   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPT
#
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
 CPT           CL1    CL   CL        0.000      0.043    0.014   -0.006
 CPT           PT1    PT   PT        0.000     -2.313    0.594    0.011
 CPT           CL2    CL   CL        0.000     -3.620   -1.449    0.016
 CPT           N2     N    NT3       1.000     -2.732    1.670    1.685
 CPT           H23    H    H         0.000     -2.165    2.534    1.691
 CPT           H22    H    H         0.000     -3.735    1.918    1.693
 CPT           H21    H    H         0.000     -2.510    1.107    2.522
 CPT           N1     N    NT3       1.000     -2.749    1.663   -1.663
 CPT           H13    H    H         0.000     -3.752    1.913   -1.661
 CPT           H12    H    H         0.000     -2.180    2.525   -1.681
 CPT           H11    H    H         0.000     -2.538    1.095   -2.500
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
 CPT      CL1    n/a    PT1    START
 CPT      PT1    CL1    N1     .
 CPT      CL2    PT1    .      .
 CPT      N2     PT1    H21    .
 CPT      H23    N2     .      .
 CPT      H22    N2     .      .
 CPT      H21    N2     .      .
 CPT      N1     PT1    H11    .
 CPT      H13    N1     .      .
 CPT      H12    N1     .      .
 CPT      H11    N1     .      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
 CPT      N1     PT1       single      2.035    0.020
 CPT      N2     PT1       single      2.035    0.020
 CPT      H11    N1        single      1.033    0.020
 CPT      H12    N1        single      1.033    0.020
 CPT      H21    N2        single      1.033    0.020
 CPT      H22    N2        single      1.033    0.020
 CPT      CL2    PT1       single      2.300    0.020
 CPT      PT1    CL1       single      2.300    0.020
 CPT      H13    N1        single      1.033    0.020
 CPT      H23    N2        single      1.033    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
 CPT      CL1    PT1    CL2      90.000    3.000
 CPT      CL1    PT1    N2      180.000    3.000
 CPT      CL1    PT1    N1       90.000    3.000
 CPT      CL2    PT1    N2       90.000    3.000
 CPT      CL2    PT1    N1      180.000    3.000
 CPT      N2     PT1    N1       90.000    3.000
 CPT      PT1    N2     H23     109.500    3.000
 CPT      PT1    N2     H22     109.500    3.000
 CPT      PT1    N2     H21     109.500    3.000
 CPT      H23    N2     H22     109.470    3.000
 CPT      H23    N2     H21     109.470    3.000
 CPT      H22    N2     H21     109.470    3.000
 CPT      PT1    N1     H13     109.500    3.000
 CPT      PT1    N1     H12     109.500    3.000
 CPT      PT1    N1     H11     109.500    3.000
 CPT      H13    N1     H12     109.470    3.000
 CPT      H13    N1     H11     109.470    3.000
 CPT      H12    N1     H11     109.470    3.000
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
 CPT      plan      PT1       0.020
 CPT      plan      CL1       0.020
 CPT      plan      CL2       0.020
 CPT      plan      N1        0.020
 CPT      plan      N2        0.020
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
 CPT      var_1    CL1    PT1    N2     H21      -59.990   20.000   3
 CPT      var_2    CL1    PT1    N1     H11       60.009   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
 CPT      chir_01  PT1    CL1    CL2    N2        both
# ------------------------------------------------------
