# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jul  9 15:59:36 2018
#
#   Final geometry file: a 38 line input string
#   Ligand name: formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni)
#   Random seed: 3628800
#   SMILES string: [Ni]|[Fe](C=O)(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
NFU        NFU 'formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni)' ligand 9 8 .
2018-07-09 2018-07-09
;
CIF prepared directly in eLBOW
;
#
data_comp_NFU
#
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
NFU        FE      FE  FE     0    .       0.4860    0.0470   -0.0880
NFU        NI      NI  NI     0    .      -2.1340    0.1430    0.2220
NFU         C1     C   CSP    0    .       1.1690    1.8390   -0.3740
NFU         N1     N   NS     0    .       1.5700    2.8890   -0.5410
NFU         C2     C   CSP    0    .       1.2980   -0.7090    1.5030
NFU         N2     N   NS     0    .       1.7740   -1.1520    2.4350
NFU         C3     C   C1     0    .       0.9150   -1.0610   -1.6220
NFU         O3     O   O      0    .       0.5760   -2.2200   -1.6430
NFU         H3     H   H      0    .       1.4570   -0.6420   -2.4560
#
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
NFU  FE      NI     single        2.640 0.020     2.640
NFU   C1     FE     single        1.939 0.020     1.939
NFU   N1      C1    triple        1.136 0.020     1.136
NFU   C2     FE     single        1.940 0.020     1.940
NFU   N2      C2    triple        1.136 0.020     1.136
NFU   C3     FE     single        1.940 0.020     1.940
NFU   O3      C3    double        1.208 0.020     1.208
NFU   C3      H3    single        0.930 0.020     1.080
#
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
NFU   C3     FE       C2          109.47 3.000
NFU   C3     FE       C1          109.47 3.000
NFU   C2     FE       C1          109.50 3.000
NFU   C3     FE      NI           109.45 3.000
NFU   C2     FE      NI           109.47 3.000
NFU   C1     FE      NI           109.47 3.000
NFU   N1      C1     FE           180.00 3.000
NFU   N2      C2     FE           180.00 3.000
NFU   H3      C3      O3          120.00 3.000
NFU   H3      C3     FE           120.02 3.000
NFU   O3      C3     FE           119.98 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
NFU Var_01         O3      C3     FE      NI           -60.03  30.0 2
NFU Var_02         C2     FE       C1      N1           16.55  30.0 3
