# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:18:58 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-(2-chlorophenyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccccc2Cl
#
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
 FCD  FCD  '5-(2-chlorophenyl)furan-2-carboxylic acid'  ligand  22  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FCD
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
 FCD  OA   O   O     0  -0.406   4.9197  -1.4325   3.3391
 FCD  CA   C   CR5   0   0.242   5.9185  -2.2246   3.7772
 FCD  C    C   C     0   0.435   6.9377  -1.5939   4.6078
 FCD  OXT  O   OH1   0  -0.594   7.8622  -2.4681   4.9799
 FCD  CB   C   CR15  0  -0.287   5.7456  -3.4944   3.3172
 FCD  CG   C   CR15  0  -0.356   4.5589  -3.4717   2.5481
 FCD  CD   C   CR5   0   0.385   4.0970  -2.1874   2.5986
 FCD  OB   O   O     0  -0.438   6.9340  -0.4259   4.9110
 FCD  C1   C   CR6   0   0.088   2.9346  -1.5716   1.9695
 FCD  C2   C   CR16  0  -0.319   2.6075  -1.9611   0.6679
 FCD  C3   C   CR16  0  -0.228   1.5069  -1.4367   0.0131
 FCD  C4   C   CR16  0  -0.265   0.7098  -0.4967   0.6509
 FCD  C5   C   CR16  0  -0.194   1.0090  -0.0977   1.9442
 FCD  C6   C   CR6   0  -0.103   2.1080  -0.6355   2.5964
 FCD  CL2  CL  CL    0  -0.120   2.3913  -0.1510   4.2336
 FCD  HOB  H   HOH1  0   0.492   8.5348  -2.0286   5.5210
 FCD  HB   H   HCR5  0   0.284   6.3810  -4.3437   3.5080
 FCD  HG   H   HCR5  0   0.281   4.0957  -4.3001   2.0375
 FCD  H2   H   HCR6  0   0.270   3.2439  -2.6741   0.1603
 FCD  H3   H   HCR6  0   0.271   1.2810  -1.7530  -0.9958
 FCD  H4   H   HCR6  0   0.275  -0.1481  -0.0721   0.1475
 FCD  H5   H   HCR6  0   0.286   0.3834   0.6237   2.4519

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
 FCD  OA   CA   aromatic  1.348  0.020  1.348
 FCD  OA   CD   aromatic  1.340  0.020  1.340
 FCD  CA   C    single    1.458  0.020  1.458
 FCD  CA   CB   aromatic  1.362  0.020  1.362
 FCD  C    OXT  single    1.326  0.020  1.326
 FCD  C    OB   double    1.207  0.020  1.207
 FCD  OXT  HOB  single    0.850  0.020  0.980
 FCD  CB   CG   aromatic  1.414  0.020  1.414
 FCD  CB   HB   single    0.930  0.020  1.080
 FCD  CG   CD   aromatic  1.366  0.020  1.366
 FCD  CG   HG   single    0.930  0.020  1.080
 FCD  CD   C1   single    1.458  0.020  1.458
 FCD  C1   C2   aromatic  1.398  0.020  1.398
 FCD  C1   C6   aromatic  1.397  0.020  1.397
 FCD  C2   C3   aromatic  1.384  0.020  1.384
 FCD  C2   H2   single    0.930  0.020  1.080
 FCD  C3   C4   aromatic  1.388  0.020  1.388
 FCD  C3   H3   single    0.930  0.020  1.080
 FCD  C4   C5   aromatic  1.386  0.020  1.386
 FCD  C4   H4   single    0.930  0.020  1.080
 FCD  C5   C6   aromatic  1.386  0.020  1.386
 FCD  C5   H5   single    0.930  0.020  1.080
 FCD  C6   CL2  single    1.731  0.020  1.731

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
 FCD  CD   OA   CA   107.67  3.000
 FCD  CB   CA   C    133.20  3.000
 FCD  CB   CA   OA   110.13  3.000
 FCD  C    CA   OA   116.67  3.000
 FCD  OB   C    OXT  124.74  3.000
 FCD  OB   C    CA   124.03  3.000
 FCD  OXT  C    CA   111.23  3.000
 FCD  HOB  OXT  C    109.99  3.000
 FCD  HB   CB   CG   127.13  3.000
 FCD  HB   CB   CA   126.89  3.000
 FCD  CG   CB   CA   105.97  3.000
 FCD  HG   CG   CD   126.51  3.000
 FCD  HG   CG   CB   127.29  3.000
 FCD  CD   CG   CB   106.19  3.000
 FCD  C1   CD   CG   130.60  3.000
 FCD  C1   CD   OA   119.34  3.000
 FCD  CG   CD   OA   110.03  3.000
 FCD  C6   C1   C2   117.78  3.000
 FCD  C6   C1   CD   124.13  3.000
 FCD  C2   C1   CD   118.08  3.000
 FCD  H2   C2   C3   119.70  3.000
 FCD  H2   C2   C1   118.87  3.000
 FCD  C3   C2   C1   121.42  3.000
 FCD  H3   C3   C4   120.47  3.000
 FCD  H3   C3   C2   119.79  3.000
 FCD  C4   C3   C2   119.74  3.000
 FCD  H4   C4   C5   119.50  3.000
 FCD  H4   C4   C3   120.51  3.000
 FCD  C5   C4   C3   119.99  3.000
 FCD  H5   C5   C6   119.77  3.000
 FCD  H5   C5   C4   120.34  3.000
 FCD  C6   C5   C4   119.89  3.000
 FCD  CL2  C6   C5   117.78  3.000
 FCD  CL2  C6   C1   121.00  3.000
 FCD  C5   C6   C1   121.18  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
 FCD  CONST_01  CG   CB   CA  OA    0.00   0.0  0
 FCD  CONST_02  CB   CG   CD  OA    0.00   0.0  0
 FCD  CONST_05  CG   CD   OA  CA    0.00   0.0  0
 FCD  CONST_06  C1   CD   OA  CA  180.00   0.0  0
 FCD  CONST_07  CD   CG   CB  CA    0.00   0.0  0
 FCD  CONST_08  CD   OA   CA  CB    0.00   0.0  0
 FCD  CONST_09  C1   CD   CG  CB  180.00   0.0  0
 FCD  CONST_12  C3   C2   C1  CD  180.00   0.0  0
 FCD  CONST_13  C5   C6   C1  CD  180.00   0.0  0
 FCD  CONST_14  C4   C3   C2  C1    0.00   0.0  0
 FCD  CONST_15  C4   C5   C6  C1    0.00   0.0  0
 FCD  CONST_16  C5   C6   C1  C2    0.00   0.0  0
 FCD  CONST_17  C5   C4   C3  C2    0.00   0.0  0
 FCD  CONST_18  C6   C1   C2  C3    0.00   0.0  0
 FCD  CONST_19  C6   C5   C4  C3    0.00   0.0  0
 FCD  CONST_20  CD   OA   CA  C   180.00   0.0  0
 FCD  CONST_21  CG   CB   CA  C   180.00   0.0  0
 FCD  CONST_22  CL2  C6   C1  CD    0.00   0.0  0
 FCD  CONST_23  CL2  C6   C1  C2  180.00   0.0  0
 FCD  CONST_24  CL2  C6   C5  C4  180.00   0.0  0
 FCD  CONST_25  HB   CB   CA  OA  180.00   0.0  0
 FCD  CONST_26  HG   CG   CD  OA  180.00   0.0  0
 FCD  CONST_27  H2   C2   C1  CD    0.00   0.0  0
 FCD  CONST_28  H3   C3   C2  C1  180.00   0.0  0
 FCD  CONST_29  H5   C5   C6  C1  180.00   0.0  0
 FCD  CONST_30  H4   C4   C3  C2  180.00   0.0  0
 FCD  CONST_31  HOB  OXT  C   CA  180.00   0.0  0
 FCD  Var_01    OXT  C    CA  OA  179.84  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
 FCD  plan-1  OA   0.020
 FCD  plan-1  CA   0.020
 FCD  plan-1  C    0.020
 FCD  plan-1  CB   0.020
 FCD  plan-1  CG   0.020
 FCD  plan-1  CD   0.020
 FCD  plan-1  C1   0.020
 FCD  plan-1  HB   0.020
 FCD  plan-1  HG   0.020
 FCD  plan-2  CD   0.020
 FCD  plan-2  C1   0.020
 FCD  plan-2  C2   0.020
 FCD  plan-2  C3   0.020
 FCD  plan-2  C4   0.020
 FCD  plan-2  C5   0.020
 FCD  plan-2  C6   0.020
 FCD  plan-2  CL2  0.020
 FCD  plan-2  H2   0.020
 FCD  plan-2  H3   0.020
 FCD  plan-2  H4   0.020
 FCD  plan-2  H5   0.020
 FCD  plan-3  CA   0.020
 FCD  plan-3  C    0.020
 FCD  plan-3  OXT  0.020
 FCD  plan-3  OB   0.020
 FCD  plan-3  HOB  0.020

