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