# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:33:15 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2cc(Cl)ccc2Cl
#
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
 FC2  FC2  '5-(2,5-dichlorophenyl)furan-2-carboxylic acid'  ligand  21  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FC2
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
 FC2  OA   O   O      0  -0.431   1.4279   0.5638  -0.0081
 FC2  CA   C   CR5    0   0.188   2.7236   0.3590   0.3058
 FC2  C    C   C      0   0.339   3.7254   1.4315  -0.0127
 FC2  OXT  O   OC     0  -0.594   3.2864   2.4664  -0.5409
 FC2  CB   C   CR15   0  -0.337   2.8551  -0.8671   0.8792
 FC2  CG   C   CR15   0  -0.370   1.5605  -1.4447   0.9120
 FC2  CD   C   CR5    0   0.393   0.7170  -0.5257   0.3532
 FC2  OB   O   O     -1  -0.589   4.8980   1.1537   0.2966
 FC2  C1   C   CR6    0   0.103  -0.7193  -0.4390   0.1273
 FC2  C2   C   CR6    0  -0.148  -1.5725  -1.5434   0.0237
 FC2  C3   C   CR16   0  -0.192  -2.9338  -1.3889  -0.1904
 FC2  C4   C   CR16   0  -0.235  -3.4901  -0.1290  -0.3151
 FC2  C5   C   CR6    0  -0.012  -2.6546   0.9726  -0.2237
 FC2  C6   C   CR16   0  -0.273  -1.2992   0.8303  -0.0049
 FC2  CL1  CL  CL     0  -0.119  -0.9738  -3.1632   0.1172
 FC2  CL2  CL  CL     0  -0.118  -3.3219   2.5621  -0.3750
 FC2  HB   H   HCR5   0   0.262   3.7707  -1.3101   1.2346
 FC2  HG   H   HCR5   0   0.261   1.3011  -2.4049   1.3212
 FC2  H3   H   HCR6   0   0.293  -3.5677  -2.2613  -0.2687
 FC2  H4   H   HCR6   0   0.292  -4.5522  -0.0160  -0.4805
 FC2  H6   H   HCR6   0   0.287  -0.6805   1.7129   0.0759

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
 FC2  OA  CA   aromatic  1.349  0.020  1.349
 FC2  OA  CD   aromatic  1.350  0.020  1.350
 FC2  CA  C    single    1.502  0.020  1.502
 FC2  CA  CB   aromatic  1.360  0.020  1.360
 FC2  C   OXT  deloc     1.242  0.020  1.242
 FC2  C   OB   deloc     1.244  0.020  1.244
 FC2  CB  CG   aromatic  1.418  0.020  1.418
 FC2  CB  HB   single    0.930  0.020  1.080
 FC2  CG  CD   aromatic  1.367  0.020  1.367
 FC2  CG  HG   single    0.930  0.020  1.080
 FC2  CD  C1   single    1.457  0.020  1.457
 FC2  C1  C2   aromatic  1.399  0.020  1.399
 FC2  C1  C6   aromatic  1.402  0.020  1.402
 FC2  C2  C3   aromatic  1.387  0.020  1.387
 FC2  C2  CL1  single    1.729  0.020  1.729
 FC2  C3  C4   aromatic  1.383  0.020  1.383
 FC2  C3  H3   single    0.930  0.020  1.080
 FC2  C4  C5   aromatic  1.386  0.020  1.386
 FC2  C4  H4   single    0.930  0.020  1.080
 FC2  C5  C6   aromatic  1.380  0.020  1.380
 FC2  C5  CL2  single    1.730  0.020  1.730
 FC2  C6  H6   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
 FC2  CD   OA  CA   108.72  3.000
 FC2  CB   CA  C    131.97  3.000
 FC2  CB   CA  OA   109.14  3.000
 FC2  C    CA  OA   118.88  3.000
 FC2  OB   C   OXT  128.68  3.000
 FC2  OB   C   CA   114.62  3.000
 FC2  OXT  C   CA   116.70  3.000
 FC2  HB   CB  CG   126.93  3.000
 FC2  HB   CB  CA   126.29  3.000
 FC2  CG   CB  CA   106.78  3.000
 FC2  HG   CG  CD   127.37  3.000
 FC2  HG   CG  CB   126.35  3.000
 FC2  CD   CG  CB   106.27  3.000
 FC2  C1   CD  CG   135.40  3.000
 FC2  C1   CD  OA   115.44  3.000
 FC2  CG   CD  OA   109.09  3.000
 FC2  C6   C1  C2   117.09  3.000
 FC2  C6   C1  CD   118.46  3.000
 FC2  C2   C1  CD   124.45  3.000
 FC2  CL1  C2  C3   116.91  3.000
 FC2  CL1  C2  C1   121.61  3.000
 FC2  C3   C2  C1   121.47  3.000
 FC2  H3   C3  C4   119.52  3.000
 FC2  H3   C3  C2   119.79  3.000
 FC2  C4   C3  C2   120.69  3.000
 FC2  H4   C4  C5   121.30  3.000
 FC2  H4   C4  C3   120.29  3.000
 FC2  C5   C4  C3   118.41  3.000
 FC2  CL2  C5  C6   119.15  3.000
 FC2  CL2  C5  C4   119.47  3.000
 FC2  C6   C5  C4   121.37  3.000
 FC2  H6   C6  C5   119.33  3.000
 FC2  H6   C6  C1   119.70  3.000
 FC2  C5   C6  C1   120.97  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
 FC2  CONST_01  CG   CB  CA  OA    0.00   0.0  0
 FC2  CONST_02  CB   CG  CD  OA    0.00   0.0  0
 FC2  CONST_05  CG   CD  OA  CA    0.00   0.0  0
 FC2  CONST_06  C1   CD  OA  CA  180.00   0.0  0
 FC2  CONST_07  CD   CG  CB  CA    0.00   0.0  0
 FC2  CONST_08  CD   OA  CA  CB    0.00   0.0  0
 FC2  CONST_09  C1   CD  CG  CB  180.00   0.0  0
 FC2  CONST_12  C3   C2  C1  CD  180.00   0.0  0
 FC2  CONST_13  C5   C6  C1  CD  180.00   0.0  0
 FC2  CONST_14  C4   C3  C2  C1    0.00   0.0  0
 FC2  CONST_15  C4   C5  C6  C1    0.00   0.0  0
 FC2  CONST_16  C5   C6  C1  C2    0.00   0.0  0
 FC2  CONST_17  C5   C4  C3  C2    0.00   0.0  0
 FC2  CONST_18  C6   C1  C2  C3    0.00   0.0  0
 FC2  CONST_19  C6   C5  C4  C3    0.00   0.0  0
 FC2  CONST_20  CD   OA  CA  C   180.00   0.0  0
 FC2  CONST_21  CG   CB  CA  C   180.00   0.0  0
 FC2  CONST_22  CL1  C2  C1  CD    0.00   0.0  0
 FC2  CONST_23  CL2  C5  C6  C1  180.00   0.0  0
 FC2  CONST_24  CL2  C5  C4  C3  180.00   0.0  0
 FC2  CONST_25  CL1  C2  C3  C4  180.00   0.0  0
 FC2  CONST_26  CL1  C2  C1  C6  180.00   0.0  0
 FC2  CONST_27  HB   CB  CA  OA  180.00   0.0  0
 FC2  CONST_28  HG   CG  CD  OA  180.00   0.0  0
 FC2  CONST_29  H6   C6  C1  CD    0.00   0.0  0
 FC2  CONST_30  H3   C3  C2  C1  180.00   0.0  0
 FC2  CONST_31  H4   C4  C3  C2  180.00   0.0  0
 FC2  Var_01    OXT  C   CA  OA    0.85  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
 FC2  plan-1  OA   0.020
 FC2  plan-1  CA   0.020
 FC2  plan-1  C    0.020
 FC2  plan-1  CB   0.020
 FC2  plan-1  CG   0.020
 FC2  plan-1  CD   0.020
 FC2  plan-1  C1   0.020
 FC2  plan-1  HB   0.020
 FC2  plan-1  HG   0.020
 FC2  plan-2  CD   0.020
 FC2  plan-2  C1   0.020
 FC2  plan-2  C2   0.020
 FC2  plan-2  C3   0.020
 FC2  plan-2  C4   0.020
 FC2  plan-2  C5   0.020
 FC2  plan-2  C6   0.020
 FC2  plan-2  CL1  0.020
 FC2  plan-2  CL2  0.020
 FC2  plan-2  H3   0.020
 FC2  plan-2  H4   0.020
 FC2  plan-2  H6   0.020
 FC2  plan-3  CA   0.020
 FC2  plan-3  C    0.020
 FC2  plan-3  OXT  0.020
 FC2  plan-3  OB   0.020

