# manually produced restraint dictionary for Fe2S2 based on CSD conquest results
# Oliver Smart buster-develop@globalphasing.com
# BUSTER-KEYWORD TRUSTTORS TRUSTCOORD
# conquest results on 17 hits:
# parameter 		mean 	sd
# Fe to Scluster dist 	2.199 	0.010
# Sclus-Fe-Sclus angle 	104.5 	0.58
# Fe-Scluster-Fe angle 	75.62 	0.54
# Fe to Sjoin distance 	2.312 	0.012
# Fe-Sjoin-C angle 	105.7 	5.3
# last two items should be used for CYS-Fe restraints
# GEN: buster common-compounds manually produced dictionary based on CSD info, 04 Oct 2012
data_comp_list
# 
# 
_chem_comp.id                  FES 
_chem_comp.three_letter_code   FES 
_chem_comp.name                'Iron sulfur cluster Fe2S2' 
_chem_comp.group               non-polymer
_chem_comp.number_atoms_all    4 
_chem_comp.number_atoms_nh     4 
_chem_comp.desc_level          . 
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.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
 FES           FE1    FE   FE        0.000     0.000  -0.001  -1.347
 FES           FE2    FE   FE        0.000     0.000  -0.001   1.347
 FES           S1     S    ST        0.000     1.738   0.001   0.000
 FES           S2     S    ST        0.000    -1.738   0.001   0.000
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 
 FES      FE1    S1        single      2.199    0.010
 FES      FE1    S2        single      2.199    0.010
 FES      FE2    S1        single      2.199    0.010
 FES      FE2    S2        single      2.199    0.010
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      S1     FE1    S2      104.500    0.580
 FES      S1     FE2    S2      104.500    0.580
 FES      FE1    S1     FE2      75.620    0.540
 FES      FE1    S2     FE2      75.620    0.540
