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
IMF      IMF 'TETRA(IMIDAZOLE)DIAQUACOPPER (I)    ' non-polymer        43  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMF
#
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
 IMF           O2     O    O         0.000   ******** ******** ********
 IMF           HO21   H    H         0.000   ******** ******** ********
 IMF           HO22   H    H         0.000   -999.099 ******** ********
 IMF           CU     CU   CU        1.000   ******** ******** ********
 IMF           O1     O    O         0.000   ******** ******** ********
 IMF           HO12   H    H         0.000   ******** ******** ********
 IMF           HO11   H    H         0.000   -999.099 ******** ********
 IMF           NE6    N    NR5       0.000   ******** ******** ********
 IMF           CD6    C    CR15      0.000   ******** ******** ********
 IMF           HD24   H    H         0.000        NaN      NaN      NaN
 IMF           CE5    C    CR15      0.000   ******** ******** ********
 IMF           H4E1   H    H         0.000        NaN      NaN      NaN
 IMF           ND5    N    NR15      0.000   ******** ******** ********
 IMF           HD14   H    H         0.000        NaN      NaN      NaN
 IMF           CG4    C    CR15      0.000   ******** ******** ********
 IMF           HG4    H    H         0.000        NaN      NaN      NaN
 IMF           NEM    N    NR5       0.000   ******** ******** ********
 IMF           CDM    C    CR15      0.000   ******** ******** ********
 IMF           HD22   H    H         0.000        NaN      NaN      NaN
 IMF           CEL    C    CR15      0.000   ******** ******** ********
 IMF           H2E1   H    H         0.000        NaN      NaN      NaN
 IMF           NDL    N    NR15      0.000   ******** ******** ********
 IMF           HD12   H    H         0.000        NaN      NaN      NaN
 IMF           CG2    C    CR15      0.000   ******** ******** ********
 IMF           HG2    H    H         0.000        NaN      NaN      NaN
 IMF           NEW    N    NR5       0.000   ******** ******** ********
 IMF           CDW    C    CR15      0.000   ******** ******** ********
 IMF           HD23   H    H         0.000        NaN      NaN      NaN
 IMF           CEV    C    CR15      0.000   ******** ******** ********
 IMF           HC1    H    H         0.000        NaN      NaN      NaN
 IMF           NDV    N    NR15      0.000   ******** ******** ********
 IMF           HD13   H    H         0.000        NaN      NaN      NaN
 IMF           CG3    C    CR15      0.000   ******** ******** ********
 IMF           HG3    H    H         0.000        NaN      NaN      NaN
 IMF           NEC    N    NR5       0.000   ******** ******** ********
 IMF           CDC    C    CR15      0.000   ******** ******** ********
 IMF           HD21   H    H         0.000        NaN      NaN      NaN
 IMF           CEB    C    CR15      0.000   ******** ******** ********
 IMF           H1E2   H    H         0.000        NaN      NaN      NaN
 IMF           NDB    N    NR15      0.000   ******** ******** ********
 IMF           HD11   H    H         0.000        NaN      NaN      NaN
 IMF           CG1    C    CR15      0.000   ******** ******** ********
 IMF           HG1    H    H         0.000        NaN      NaN      NaN
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
 IMF      O2     n/a    CU     START
 IMF      HO21   O2     .      .
 IMF      HO22   O2     .      .
 IMF      CU     O2     NEC    .
 IMF      O1     CU     HO11   .
 IMF      HO12   O1     .      .
 IMF      HO11   O1     .      .
 IMF      NE6    CU     CE5    .
 IMF      CD6    NE6    HD24   .
 IMF      HD24   CD6    .      .
 IMF      CE5    NE6    ND5    .
 IMF      H4E1   CE5    .      .
 IMF      ND5    CE5    CG4    .
 IMF      HD14   ND5    .      .
 IMF      CG4    ND5    HG4    .
 IMF      HG4    CG4    .      .
 IMF      NEM    CU     CEL    .
 IMF      CDM    NEM    HD22   .
 IMF      HD22   CDM    .      .
 IMF      CEL    NEM    NDL    .
 IMF      H2E1   CEL    .      .
 IMF      NDL    CEL    CG2    .
 IMF      HD12   NDL    .      .
 IMF      CG2    NDL    HG2    .
 IMF      HG2    CG2    .      .
 IMF      NEW    CU     CEV    .
 IMF      CDW    NEW    HD23   .
 IMF      HD23   CDW    .      .
 IMF      CEV    NEW    NDV    .
 IMF      HC1    CEV    .      .
 IMF      NDV    CEV    CG3    .
 IMF      HD13   NDV    .      .
 IMF      CG3    NDV    HG3    .
 IMF      HG3    CG3    .      .
 IMF      NEC    CU     CEB    .
 IMF      CDC    NEC    HD21   .
 IMF      HD21   CDC    .      .
 IMF      CEB    NEC    NDB    .
 IMF      H1E2   CEB    .      .
 IMF      NDB    CEB    CG1    .
 IMF      HD11   NDB    .      .
 IMF      CG1    NDB    HG1    .
 IMF      HG1    CG1    .      END
 IMF      CG1    CDC    .    ADD
 IMF      CG2    CDM    .    ADD
 IMF      CG3    CDW    .    ADD
 IMF      CG4    CD6    .    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
 IMF      O1     CU        single      1.915    0.020
 IMF      CU     O2        single      1.915    0.020
 IMF      NEC    CU        single      2.075    0.020
 IMF      NEM    CU        single      2.075    0.020
 IMF      NEW    CU        single      2.075    0.020
 IMF      NE6    CU        single      2.075    0.020
 IMF      HO11   O1        single      1.040    0.020
 IMF      HO12   O1        single      1.040    0.020
 IMF      HO21   O2        single      1.040    0.020
 IMF      HO22   O2        single      1.040    0.020
 IMF      CG1    CDC       double      1.380    0.020
 IMF      CG1    NDB       single      1.350    0.020
 IMF      HG1    CG1       single      1.083    0.020
 IMF      CDC    NEC       single      1.337    0.020
 IMF      HD21   CDC       single      1.083    0.020
 IMF      NDB    CEB       single      1.350    0.020
 IMF      HD11   NDB       single      1.040    0.020
 IMF      CEB    NEC       double      1.337    0.020
 IMF      H1E2   CEB       single      1.083    0.020
 IMF      CG2    CDM       double      1.380    0.020
 IMF      CG2    NDL       single      1.350    0.020
 IMF      HG2    CG2       single      1.083    0.020
 IMF      CDM    NEM       single      1.337    0.020
 IMF      HD22   CDM       single      1.083    0.020
 IMF      NDL    CEL       single      1.350    0.020
 IMF      HD12   NDL       single      1.040    0.020
 IMF      CEL    NEM       double      1.337    0.020
 IMF      H2E1   CEL       single      1.083    0.020
 IMF      CG3    CDW       double      1.380    0.020
 IMF      CG3    NDV       single      1.350    0.020
 IMF      HG3    CG3       single      1.083    0.020
 IMF      CDW    NEW       single      1.337    0.020
 IMF      HD23   CDW       single      1.083    0.020
 IMF      NDV    CEV       single      1.350    0.020
 IMF      HD13   NDV       single      1.040    0.020
 IMF      CEV    NEW       double      1.337    0.020
 IMF      CG4    CD6       double      1.380    0.020
 IMF      CG4    ND5       single      1.350    0.020
 IMF      HG4    CG4       single      1.083    0.020
 IMF      CD6    NE6       single      1.337    0.020
 IMF      HD24   CD6       single      1.083    0.020
 IMF      ND5    CE5       single      1.350    0.020
 IMF      HD14   ND5       single      1.040    0.020
 IMF      CE5    NE6       double      1.337    0.020
 IMF      H4E1   CE5       single      1.083    0.020
 IMF      HC1    CEV       single      1.083    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
 IMF      HO21   O2     HO22    120.000    3.000
 IMF      HO21   O2     CU      120.000    3.000
 IMF      HO22   O2     CU      120.000    3.000
 IMF      O2     CU     O1       90.000    3.000
 IMF      O2     CU     NE6      90.000    3.000
 IMF      O2     CU     NEM      90.000    3.000
 IMF      O2     CU     NEW      90.000    3.000
 IMF      O2     CU     NEC      90.000    3.000
 IMF      O1     CU     NE6      90.000    3.000
 IMF      O1     CU     NEM      90.000    3.000
 IMF      NE6    CU     NEM      90.000    3.000
 IMF      O1     CU     NEW      90.000    3.000
 IMF      NE6    CU     NEW      90.000    3.000
 IMF      NEM    CU     NEW      90.000    3.000
 IMF      O1     CU     NEC      90.000    3.000
 IMF      NE6    CU     NEC      90.000    3.000
 IMF      NEM    CU     NEC      90.000    3.000
 IMF      NEW    CU     NEC      90.000    3.000
 IMF      CU     O1     HO12    120.000    3.000
 IMF      CU     O1     HO11    120.000    3.000
 IMF      HO12   O1     HO11    120.000    3.000
 IMF      CU     NE6    CD6     108.000    3.000
 IMF      CU     NE6    CE5     108.000    3.000
 IMF      CD6    NE6    CE5     108.000    3.000
 IMF      NE6    CD6    HD24    126.000    3.000
 IMF      NE6    CD6    CG4     108.000    3.000
 IMF      HD24   CD6    CG4     126.000    3.000
 IMF      NE6    CE5    H4E1    126.000    3.000
 IMF      NE6    CE5    ND5     108.000    3.000
 IMF      H4E1   CE5    ND5     126.000    3.000
 IMF      CE5    ND5    HD14    126.000    3.000
 IMF      CE5    ND5    CG4     108.000    3.000
 IMF      HD14   ND5    CG4     126.000    3.000
 IMF      ND5    CG4    HG4     126.000    3.000
 IMF      ND5    CG4    CD6     108.000    3.000
 IMF      HG4    CG4    CD6     126.000    3.000
 IMF      CU     NEM    CDM     108.000    3.000
 IMF      CU     NEM    CEL     108.000    3.000
 IMF      CDM    NEM    CEL     108.000    3.000
 IMF      NEM    CDM    HD22    126.000    3.000
 IMF      NEM    CDM    CG2     108.000    3.000
 IMF      HD22   CDM    CG2     126.000    3.000
 IMF      NEM    CEL    H2E1    126.000    3.000
 IMF      NEM    CEL    NDL     108.000    3.000
 IMF      H2E1   CEL    NDL     126.000    3.000
 IMF      CEL    NDL    HD12    126.000    3.000
 IMF      CEL    NDL    CG2     108.000    3.000
 IMF      HD12   NDL    CG2     126.000    3.000
 IMF      NDL    CG2    HG2     126.000    3.000
 IMF      NDL    CG2    CDM     108.000    3.000
 IMF      HG2    CG2    CDM     126.000    3.000
 IMF      CU     NEW    CDW     108.000    3.000
 IMF      CU     NEW    CEV     108.000    3.000
 IMF      CDW    NEW    CEV     108.000    3.000
 IMF      NEW    CDW    HD23    126.000    3.000
 IMF      NEW    CDW    CG3     108.000    3.000
 IMF      HD23   CDW    CG3     126.000    3.000
 IMF      NEW    CEV    HC1     126.000    3.000
 IMF      NEW    CEV    NDV     108.000    3.000
 IMF      HC1    CEV    NDV     126.000    3.000
 IMF      CEV    NDV    HD13    126.000    3.000
 IMF      CEV    NDV    CG3     108.000    3.000
 IMF      HD13   NDV    CG3     126.000    3.000
 IMF      NDV    CG3    HG3     126.000    3.000
 IMF      NDV    CG3    CDW     108.000    3.000
 IMF      HG3    CG3    CDW     126.000    3.000
 IMF      CU     NEC    CDC     108.000    3.000
 IMF      CU     NEC    CEB     108.000    3.000
 IMF      CDC    NEC    CEB     108.000    3.000
 IMF      NEC    CDC    HD21    126.000    3.000
 IMF      NEC    CDC    CG1     108.000    3.000
 IMF      HD21   CDC    CG1     126.000    3.000
 IMF      NEC    CEB    H1E2    126.000    3.000
 IMF      NEC    CEB    NDB     108.000    3.000
 IMF      H1E2   CEB    NDB     126.000    3.000
 IMF      CEB    NDB    HD11    126.000    3.000
 IMF      CEB    NDB    CG1     108.000    3.000
 IMF      HD11   NDB    CG1     126.000    3.000
 IMF      NDB    CG1    HG1     126.000    3.000
 IMF      NDB    CG1    CDC     108.000    3.000
 IMF      HG1    CG1    CDC     126.000    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
 IMF      var_1    HO22   O2     CU     NEC        0.000   20.000   1
 IMF      var_2    O2     CU     O1     HO11       0.000   20.000   1
 IMF      var_3    O2     CU     NE6    CE5        0.000   20.000   1
 IMF      CONST_1  CU     NE6    CD6    CG4        0.000    0.000   0
 IMF      CONST_2  CU     NE6    CE5    ND5        0.000    0.000   0
 IMF      CONST_3  NE6    CE5    ND5    CG4        0.000    0.000   0
 IMF      CONST_4  CE5    ND5    CG4    CD6        0.000    0.000   0
 IMF      CONST_5  ND5    CG4    CD6    NE6        0.000    0.000   0
 IMF      var_4    O2     CU     NEM    CEL        0.000   20.000   1
 IMF      CONST_6  CU     NEM    CDM    CG2        0.000    0.000   0
 IMF      CONST_7  CU     NEM    CEL    NDL        0.000    0.000   0
 IMF      CONST_8  NEM    CEL    NDL    CG2        0.000    0.000   0
 IMF      CONST_9  CEL    NDL    CG2    CDM        0.000    0.000   0
 IMF      CONST_10 NDL    CG2    CDM    NEM        0.000    0.000   0
 IMF      var_5    O2     CU     NEW    CEV        0.000   20.000   1
 IMF      CONST_11 CU     NEW    CDW    CG3        0.000    0.000   0
 IMF      CONST_12 CU     NEW    CEV    NDV        0.000    0.000   0
 IMF      CONST_13 NEW    CEV    NDV    CG3        0.000    0.000   0
 IMF      CONST_14 CEV    NDV    CG3    CDW        0.000    0.000   0
 IMF      CONST_15 NDV    CG3    CDW    NEW        0.000    0.000   0
 IMF      var_6    O2     CU     NEC    CEB        0.000   20.000   1
 IMF      CONST_16 CU     NEC    CDC    CG1        0.000    0.000   0
 IMF      CONST_17 CU     NEC    CEB    NDB        0.000    0.000   0
 IMF      CONST_18 NEC    CEB    NDB    CG1        0.000    0.000   0
 IMF      CONST_19 CEB    NDB    CG1    CDC        0.000    0.000   0
 IMF      CONST_20 NDB    CG1    CDC    NEC        0.000    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
 IMF      plan-1    CG1       0.020
 IMF      plan-1    CDC       0.020
 IMF      plan-1    NDB       0.020
 IMF      plan-1    HG1       0.020
 IMF      plan-1    CEB       0.020
 IMF      plan-1    NEC       0.020
 IMF      plan-1    HD21      0.020
 IMF      plan-1    HD11      0.020
 IMF      plan-1    H1E2      0.020
 IMF      plan-1    CU        0.020
 IMF      plan-2    CG2       0.020
 IMF      plan-2    CDM       0.020
 IMF      plan-2    NDL       0.020
 IMF      plan-2    HG2       0.020
 IMF      plan-2    CEL       0.020
 IMF      plan-2    NEM       0.020
 IMF      plan-2    HD22      0.020
 IMF      plan-2    HD12      0.020
 IMF      plan-2    H2E1      0.020
 IMF      plan-2    CU        0.020
 IMF      plan-3    CG3       0.020
 IMF      plan-3    CDW       0.020
 IMF      plan-3    NDV       0.020
 IMF      plan-3    HG3       0.020
 IMF      plan-3    CEV       0.020
 IMF      plan-3    NEW       0.020
 IMF      plan-3    HD23      0.020
 IMF      plan-3    HD13      0.020
 IMF      plan-3    HC1       0.020
 IMF      plan-3    CU        0.020
 IMF      plan-4    CG4       0.020
 IMF      plan-4    CD6       0.020
 IMF      plan-4    ND5       0.020
 IMF      plan-4    HG4       0.020
 IMF      plan-4    CE5       0.020
 IMF      plan-4    NE6       0.020
 IMF      plan-4    HD24      0.020
 IMF      plan-4    HD14      0.020
 IMF      plan-4    H4E1      0.020
 IMF      plan-4    CU        0.020
# ------------------------------------------------------
