# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:18:44 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  22  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 PERFECT
;

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  -0.421   1.4891   0.4986  -0.0956
 FC2  CA   C   CR5   0   0.236   2.7645   0.2762   0.2769
 FC2  C    C   C     0   0.456   3.8081   1.2173  -0.1143
 FC2  OXT  O   OH1   0  -0.592   3.3425   2.2300  -0.8271
 FC2  CB   C   CR15  0  -0.288   2.8460  -0.8753   0.9957
 FC2  CG   C   CR15  0  -0.361   1.5312  -1.3909   1.0624
 FC2  CD   C   CR5   0   0.409   0.7383  -0.5115   0.3784
 FC2  OB   O   O     0  -0.435   4.9657   1.0633   0.1934
 FC2  C1   C   CR6   0   0.097  -0.6933  -0.4090   0.1227
 FC2  C2   C   CR6   0  -0.129  -1.5395  -1.5136  -0.0106
 FC2  C3   C   CR16  0  -0.192  -2.8958  -1.3525  -0.2485
 FC2  C4   C   CR16  0  -0.225  -3.4434  -0.0876  -0.3640
 FC2  C5   C   CR6   0  -0.015  -2.6108   1.0135  -0.2423
 FC2  C6   C   CR16  0  -0.264  -1.2591   0.8646  -0.0015
 FC2  CL1  CL  CL    0  -0.110  -0.9335  -3.1290   0.0702
 FC2  CL2  CL  CL    0  -0.112  -3.2736   2.6039  -0.3813
 FC2  HOB  H   HOH1  0   0.494   4.0669   2.8288  -1.0634
 FC2  HB   H   HCR5  0   0.287   3.7366  -1.3026   1.4264
 FC2  HG   H   HCR5  0   0.277   1.2211  -2.2831   1.5770
 FC2  H3   H   HCR6  0   0.297  -3.5320  -2.2204  -0.3516
 FC2  H4   H   HCR6  0   0.297  -4.5020   0.0301  -0.5477
 FC2  H6   H   HCR6  0   0.291  -0.6377   1.7426   0.1070

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  1.347  0.020  1.347
 FC2  OA   CD   aromatic  1.345  0.020  1.345
 FC2  CA   C    single    1.459  0.020  1.459
 FC2  CA   CB   aromatic  1.360  0.020  1.360
 FC2  C    OXT  single    1.323  0.020  1.323
 FC2  C    OB   double    1.208  0.020  1.208
 FC2  OXT  HOB  single    0.850  0.020  0.980
 FC2  CB   CG   aromatic  1.414  0.020  1.414
 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    1.458  0.020  1.458
 FC2  C1   C2   aromatic  1.398  0.020  1.398
 FC2  C1   C6   aromatic  1.399  0.020  1.399
 FC2  C2   C3   aromatic  1.386  0.020  1.386
 FC2  C2   CL1  single    1.727  0.020  1.727
 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  1.381  0.020  1.381
 FC2  C5   CL2  single    1.729  0.020  1.729
 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   107.88  3.000
 FC2  CB   CA   C    130.18  3.000
 FC2  CB   CA   OA   110.04  3.000
 FC2  C    CA   OA   119.78  3.000
 FC2  OB   C    OXT  124.90  3.000
 FC2  OB   C    CA   122.36  3.000
 FC2  OXT  C    CA   112.74  3.000
 FC2  HOB  OXT  C    109.95  3.000
 FC2  HB   CB   CG   127.24  3.000
 FC2  HB   CB   CA   126.62  3.000
 FC2  CG   CB   CA   106.14  3.000
 FC2  HG   CG   CD   127.27  3.000
 FC2  HG   CG   CB   126.38  3.000
 FC2  CD   CG   CB   106.33  3.000
 FC2  C1   CD   CG   134.62  3.000
 FC2  C1   CD   OA   115.70  3.000
 FC2  CG   CD   OA   109.61  3.000
 FC2  C6   C1   C2   117.78  3.000
 FC2  C6   C1   CD   118.47  3.000
 FC2  C2   C1   CD   123.75  3.000
 FC2  CL1  C2   C3   117.39  3.000
 FC2  CL1  C2   C1   121.48  3.000
 FC2  C3   C2   C1   121.11  3.000
 FC2  H3   C3   C4   119.55  3.000
 FC2  H3   C3   C2   119.92  3.000
 FC2  C4   C3   C2   120.53  3.000
 FC2  H4   C4   C5   121.12  3.000
 FC2  H4   C4   C3   120.10  3.000
 FC2  C5   C4   C3   118.77  3.000
 FC2  CL2  C5   C6   119.24  3.000
 FC2  CL2  C5   C4   119.57  3.000
 FC2  C6   C5   C4   121.18  3.000
 FC2  H6   C6   C5   119.50  3.000
 FC2  H6   C6   C1   119.86  3.000
 FC2  C5   C6   C1   120.63  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  CONST_32  HOB  OXT  C   CA  180.00   0.0  0
 FC2  Var_01    OXT  C    CA  OA    0.02  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
 FC2  plan-3  HOB  0.020

