# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Feb  3 11:37:20 2016
#
#   Final geometry file: a 63 line input string
#   Ligand name: hexakis(cyano-kappaC)iron
#   Random seed: 3628800
#   SMILES string: N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
FC6        FC6 'hexakis(cyano-kappaC)iron' ligand 13 13 .
2016-02-03 2016-02-03
;
CIF prepared directly in eLBOW
;
#
data_comp_FC6
#
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
FC6         N24    N   NS    0     .         29.3426   -1.4895   39.4813
FC6         C24    C   CSP   0     .         30.0294   -2.3074   38.9796
FC6         FE2    FE  FE    0     .         31.0956   -3.5773   38.2007
FC6         C21    C   CSP   0     .         30.6737   -4.7512   39.5369
FC6         N25    N   NS    0     .         30.4030   -5.5045   40.3944
FC6         C22    C   CSP   0     .         29.6664   -4.1773   37.2224
FC6         N22    N   NS    0     .         28.7533   -4.5606   36.5974
FC6         C26    C   CSP   0     .         32.5171   -2.9806   39.1737
FC6         N21    N   NS    0     .         33.4161   -2.6032   39.7891
FC6         C23    C   CSP   0     .         31.5184   -2.4009   36.8615
FC6         N23    N   NS    0     .         31.7922   -1.6392   35.9945
FC6         C11    C   CSP   0     .         32.1596   -4.8444   37.4235
FC6         N11    N   NS    0     .         32.8376   -5.6520   36.9281
#
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
FC6   N24     C24   triple        1.180 0.02   1.180
FC6   C24     FE2   single        1.830 0.02   1.830
FC6   FE2     C21   single        1.830 0.02   1.830
FC6   FE2     C22   single        1.830 0.02   1.830
FC6   FE2     C26   single        1.830 0.02   1.830
FC6   FE2     C23   single        1.830 0.02   1.830
FC6   FE2     C11   single        1.830 0.02   1.830
FC6   C21     N25   triple        1.180 0.02   1.180
FC6   C22     N22   triple        1.180 0.02   1.180
FC6   C26     N21   triple        1.180 0.02   1.180
FC6   C23     N23   triple        1.180 0.02   1.180
FC6   C11     N11   triple        1.180 0.02   1.180
#
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
FC6   FE2     C24     N24         180.00 3.0
FC6   C11     FE2     C23          90.00 3.0
FC6   C11     FE2     C26          90.00 3.0
FC6   C23     FE2     C26          90.00 3.0
FC6   C11     FE2     C22          90.00 3.0
FC6   C23     FE2     C22          90.00 3.0
FC6   C26     FE2     C22         180.00 3.0
FC6   C11     FE2     C21          90.00 3.0
FC6   C23     FE2     C21         180.00 3.0
FC6   C26     FE2     C21          90.00 3.0
FC6   C22     FE2     C21          90.00 3.0
FC6   C11     FE2     C24         180.00 3.0
FC6   C23     FE2     C24          90.00 3.0
FC6   C26     FE2     C24          90.00 3.0
FC6   C22     FE2     C24          90.00 3.0
FC6   C21     FE2     C24          90.00 3.0
FC6   N25     C21     FE2         180.00 3.0
FC6   N22     C22     FE2         180.00 3.0
FC6   N21     C26     FE2         180.00 3.0
FC6   N23     C23     FE2         180.00 3.0
FC6   N11     C11     FE2         180.00 3.0
#
