# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:13:47 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: furan-2,5-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)C(O)=O
#
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
 7FN  7FN  'furan-2,5-dicarboxylic acid'  ligand  15  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7FN
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
 7FN  OAH  O  OH1   0  -0.587  -2.3800  -1.5795  -0.0303
 7FN  CAF  C  C     0   0.469  -2.4052  -0.2595  -0.0114
 7FN  OAI  O  O     0  -0.425  -3.4014   0.4196  -0.0034
 7FN  CAA  C  CR5   0   0.246  -1.0639   0.3294  -0.0008
 7FN  OAE  O  O     0  -0.401   0.0131  -0.4709  -0.0181
 7FN  CAD  C  CR5   0   0.246   1.0927   0.3260  -0.0040
 7FN  CAG  C  C     0   0.469   2.4322  -0.2672  -0.0174
 7FN  OAK  O  OH1   0  -0.588   2.4023  -1.5870  -0.0442
 7FN  OAJ  O  O     0  -0.425   3.4308   0.4083  -0.0047
 7FN  CAC  C  CR15  0  -0.292   0.7229   1.6369   0.0224
 7FN  CAB  C  CR15  0  -0.292  -0.6899   1.6391   0.0247
 7FN  H1   H  HOH1  0   0.497  -3.2836  -1.9307  -0.0400
 7FN  H2   H  HOH1  0   0.497   3.3046  -1.9415  -0.0525
 7FN  H3   H  HCR5  0   0.293   1.3817   2.4891   0.0398
 7FN  H4   H  HCR5  0   0.293  -1.3456   2.4938   0.0415

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
 7FN  OAJ  CAG  double    1.206  0.020  1.206
 7FN  CAG  OAK  single    1.320  0.020  1.320
 7FN  CAG  CAD  single    1.465  0.020  1.465
 7FN  OAE  CAD  aromatic  1.342  0.020  1.342
 7FN  OAE  CAA  aromatic  1.342  0.020  1.342
 7FN  CAD  CAC  aromatic  1.362  0.020  1.362
 7FN  OAI  CAF  double    1.206  0.020  1.206
 7FN  CAA  CAF  single    1.465  0.020  1.465
 7FN  CAA  CAB  aromatic  1.362  0.020  1.362
 7FN  CAC  CAB  aromatic  1.413  0.020  1.413
 7FN  CAF  OAH  single    1.320  0.020  1.320
 7FN  OAH  H1   single    0.850  0.020  0.980
 7FN  OAK  H2   single    0.850  0.020  0.980
 7FN  CAC  H3   single    0.930  0.020  1.080
 7FN  CAB  H4   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
 7FN  H1   OAH  CAF  110.15  3.000
 7FN  CAA  CAF  OAI  122.01  3.000
 7FN  CAA  CAF  OAH  112.61  3.000
 7FN  OAI  CAF  OAH  125.38  3.000
 7FN  CAB  CAA  OAE  110.69  3.000
 7FN  CAB  CAA  CAF  129.64  3.000
 7FN  OAE  CAA  CAF  119.67  3.000
 7FN  CAD  OAE  CAA  106.94  3.000
 7FN  CAC  CAD  CAG  129.64  3.000
 7FN  CAC  CAD  OAE  110.69  3.000
 7FN  CAG  CAD  OAE  119.67  3.000
 7FN  OAJ  CAG  OAK  125.38  3.000
 7FN  OAK  CAG  CAD  112.59  3.000
 7FN  OAJ  CAG  CAD  122.03  3.000
 7FN  H2   OAK  CAG  110.15  3.000
 7FN  H3   CAC  CAB  127.61  3.000
 7FN  H3   CAC  CAD  126.55  3.000
 7FN  CAB  CAC  CAD  105.84  3.000
 7FN  H4   CAB  CAC  127.58  3.000
 7FN  H4   CAB  CAA  126.58  3.000
 7FN  CAC  CAB  CAA  105.84  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
 7FN  CONST_01  CAC  CAD  OAE  CAA     0.00   0.0  0
 7FN  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 7FN  CONST_03  CAB  CAC  CAD  OAE     0.00   0.0  0
 7FN  CONST_04  CAC  CAB  CAA  OAE     0.00   0.0  0
 7FN  CONST_05  CAB  CAA  OAE  CAD     0.00   0.0  0
 7FN  CONST_06  CAD  OAE  CAA  CAF   180.00   0.0  0
 7FN  CONST_07  CAC  CAB  CAA  CAF   180.00   0.0  0
 7FN  CONST_08  CAG  CAD  OAE  CAA   180.00   0.0  0
 7FN  CONST_09  CAB  CAC  CAD  CAG   180.00   0.0  0
 7FN  CONST_10  H3   CAC  CAB  CAA   180.00   0.0  0
 7FN  CONST_11  H4   CAB  CAA  OAE   180.00   0.0  0
 7FN  CONST_12  H1   OAH  CAF  CAA   180.00   0.0  0
 7FN  CONST_13  H2   OAK  CAG  CAD   180.00   0.0  0
 7FN  Var_01    OAE  CAA  CAF  OAH     0.37  30.0  2
 7FN  Var_02    OAJ  CAG  CAD  OAE  -179.95  30.0  2

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
 7FN  plan-1  CAF  0.020
 7FN  plan-1  CAA  0.020
 7FN  plan-1  OAE  0.020
 7FN  plan-1  CAD  0.020
 7FN  plan-1  CAG  0.020
 7FN  plan-1  CAC  0.020
 7FN  plan-1  CAB  0.020
 7FN  plan-1  H3   0.020
 7FN  plan-1  H4   0.020
 7FN  plan-2  OAH  0.020
 7FN  plan-2  CAF  0.020
 7FN  plan-2  OAI  0.020
 7FN  plan-2  CAA  0.020
 7FN  plan-2  H1   0.020
 7FN  plan-3  CAD  0.020
 7FN  plan-3  CAG  0.020
 7FN  plan-3  OAK  0.020
 7FN  plan-3  OAJ  0.020
 7FN  plan-3  H2   0.020

