# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 12 14:14:57 2019
#
#   Final geometry file: a 15 line input string
#   Ligand name: di-mu-sulfidediiron
#   Random seed: 3628800
#   SMILES string: S1[Fe]S[Fe]1
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Tue Nov 12 14:24:13 2019
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
FES FES 'di-mu-sulfidediiron ' ligand 4 4 . 
#
data_comp_FES
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
FES         FE1    FE  FE    0     .         -0.0125    0.2368   -1.3376
FES         FE2    FE  FE    0     .          0.0125   -0.0778    1.3376
FES         S1     S   S2    0     .          1.6915   -0.2992   -0.0603
FES         S2     S   S2    0     .         -1.6915    0.4582    0.0603
#
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
_chem_comp_bond.value_dist_neutron
FES   FE1     S1    metal         2.204 0.024   2.204
FES   FE1     S2    metal         2.204 0.024   2.204
FES   FE2     S1    metal         2.204 0.024   2.204
FES   FE2     S2    metal         2.204 0.024   2.204
#
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
FES   S2      FE1     S1          104.33 1.2
FES   S2      FE2     S1          104.33 1.14
FES   FE2     S1      FE1          75.66 1.2
FES   FE2     S2      FE1          75.66 1.14
#
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
FES CONST_01   S1      FE1     S2      FE2           0.00  30.0 1
FES CONST_02   FE1     S2      FE2     S1            0.00  30.0 1
FES CONST_03   S2      FE2     S1      FE1           0.00  30.0 1
FES CONST_04   FE2     S1      FE1     S2            0.00  30.0 1
#
