# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:29:22 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 5-(3,4-dichlorophenyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2
#
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
 E0H  E0H  '5-(3,4-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_E0H
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
 E0H  C10   C   CR16  0  -0.191   2.3300   1.6935  -0.0109
 E0H  C13   C   CR6   0   0.023   2.0349  -0.6879  -0.0344
 E0H  C15   C   CR16  0  -0.256   0.6605  -0.5215  -0.0261
 E0H  C04   C   CR5   0   0.240  -3.3942   0.2588   0.0113
 E0H  C05   C   CR15  0  -0.290  -3.4545   1.6181   0.0008
 E0H  C06   C   CR15  0  -0.363  -2.1156   2.0701  -0.0089
 E0H  C07   C   CR5   0   0.424  -1.3325   0.9488  -0.0036
 E0H  C08   C   CR6   0   0.003   0.1069   0.7578  -0.0107
 E0H  C09   C   CR16  0  -0.316   0.9597   1.8631  -0.0027
 E0H  C11   C   CR6   0  -0.015   2.8773   0.4181  -0.0268
 E0H  O01   O   O     0  -0.436  -5.6325  -0.4190   0.0253
 E0H  O03   O   OH1   0  -0.592  -4.0144  -1.9741   0.0323
 E0H  O16   O   O     0  -0.427  -2.1071  -0.1463   0.0089
 E0H  CL1   CL  CL    0  -0.086   4.5851   0.2253  -0.0368
 E0H  CL2   CL  CL    0  -0.089   2.6842  -2.2819  -0.0541
 E0H  H101  H   HCR6  0   0.297   2.9822   2.5557  -0.0044
 E0H  H151  H   HCR6  0   0.289   0.0306  -1.4001  -0.0327
 E0H  H051  H   HCR5  0   0.287  -4.3464   2.2230  -0.0009
 E0H  H061  H   HCR5  0   0.278  -1.7828   3.0948  -0.0199
 E0H  H091  H   HCR6  0   0.271   0.5621   2.8689   0.0110
 E0H  H031  H   HOH1  0   0.494  -4.7582  -2.5954   0.0429
 E0H  C02   C   C     0   0.455  -4.4652  -0.7300   0.0236

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
 E0H  C06  C05   aromatic  1.413  0.020  1.413
 E0H  C06  C07   aromatic  1.368  0.020  1.368
 E0H  C09  C10   aromatic  1.381  0.020  1.381
 E0H  C09  C08   aromatic  1.396  0.020  1.396
 E0H  C05  C04   aromatic  1.361  0.020  1.361
 E0H  C10  C11   aromatic  1.388  0.020  1.388
 E0H  C07  C08   single    1.452  0.020  1.452
 E0H  C07  O16   aromatic  1.341  0.020  1.341
 E0H  C08  C15   aromatic  1.394  0.020  1.394
 E0H  C04  O16   aromatic  1.349  0.020  1.349
 E0H  C04  C02   single    1.458  0.020  1.458
 E0H  C11  CL1   single    1.719  0.020  1.719
 E0H  C11  C13   aromatic  1.390  0.020  1.390
 E0H  O01  C02   double    1.208  0.020  1.208
 E0H  C15  C13   aromatic  1.384  0.020  1.384
 E0H  C02  O03   single    1.323  0.020  1.323
 E0H  C13  CL2   single    1.721  0.020  1.721
 E0H  C10  H101  single    0.930  0.020  1.080
 E0H  C15  H151  single    0.930  0.020  1.080
 E0H  C05  H051  single    0.930  0.020  1.080
 E0H  C06  H061  single    0.930  0.020  1.080
 E0H  C09  H091  single    0.930  0.020  1.080
 E0H  O03  H031  single    0.850  0.020  0.980

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
 E0H  H101  C10  C11  119.67  3.000
 E0H  H101  C10  C09  120.05  3.000
 E0H  C11   C10  C09  120.28  3.000
 E0H  CL2   C13  C11  120.54  3.000
 E0H  CL2   C13  C15  119.07  3.000
 E0H  C11   C13  C15  120.39  3.000
 E0H  H151  C15  C08  120.96  3.000
 E0H  H151  C15  C13  118.73  3.000
 E0H  C08   C15  C13  120.30  3.000
 E0H  O16   C04  C05  110.01  3.000
 E0H  O16   C04  C02  119.82  3.000
 E0H  C05   C04  C02  130.18  3.000
 E0H  H051  C05  C06  127.20  3.000
 E0H  H051  C05  C04  126.69  3.000
 E0H  C06   C05  C04  106.12  3.000
 E0H  H061  C06  C07  127.07  3.000
 E0H  H061  C06  C05  126.65  3.000
 E0H  C07   C06  C05  106.27  3.000
 E0H  O16   C07  C08  117.72  3.000
 E0H  O16   C07  C06  109.80  3.000
 E0H  C08   C07  C06  132.49  3.000
 E0H  C09   C08  C07  120.09  3.000
 E0H  C07   C08  C15  120.96  3.000
 E0H  C09   C08  C15  118.95  3.000
 E0H  H091  C09  C08  120.77  3.000
 E0H  H091  C09  C10  118.63  3.000
 E0H  C08   C09  C10  120.60  3.000
 E0H  CL1   C11  C13  120.85  3.000
 E0H  C13   C11  C10  119.48  3.000
 E0H  CL1   C11  C10  119.67  3.000
 E0H  H031  O03  C02  109.96  3.000
 E0H  C07   O16  C04  107.81  3.000
 E0H  O03   C02  O01  124.83  3.000
 E0H  O03   C02  C04  112.80  3.000
 E0H  O01   C02  C04  122.37  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
 E0H  CONST_01  C07   C08  C09  C10  180.00   0.0  0
 E0H  CONST_02  C15   C08  C09  C10    0.00   0.0  0
 E0H  CONST_03  C15   C13  C11  C10    0.00   0.0  0
 E0H  CONST_04  C09   C10  C11  C13    0.00   0.0  0
 E0H  CONST_05  C09   C08  C15  C13    0.00   0.0  0
 E0H  CONST_06  C07   C08  C15  C13  180.00   0.0  0
 E0H  CONST_07  C06   C07  C08  C15  180.00   0.0  0
 E0H  CONST_08  O16   C07  C08  C15    0.00   0.0  0
 E0H  CONST_09  C07   C06  C05  C04    0.00   0.0  0
 E0H  CONST_10  C06   C07  O16  C04    0.00   0.0  0
 E0H  CONST_11  C08   C07  O16  C04  180.00   0.0  0
 E0H  CONST_12  C08   C07  C06  C05  180.00   0.0  0
 E0H  CONST_13  O16   C07  C06  C05    0.00   0.0  0
 E0H  CONST_14  C07   O16  C04  C05    0.00   0.0  0
 E0H  CONST_15  O16   C04  C05  C06    0.00   0.0  0
 E0H  CONST_16  C09   C08  C07  C06    0.00   0.0  0
 E0H  CONST_17  C11   C10  C09  C08    0.00   0.0  0
 E0H  CONST_18  C11   C13  C15  C08    0.00   0.0  0
 E0H  CONST_19  O16   C07  C08  C09  180.00   0.0  0
 E0H  CONST_20  CL2   C13  C11  C10  180.00   0.0  0
 E0H  CONST_21  CL1   C11  C13  C15  180.00   0.0  0
 E0H  CONST_22  C06   C05  C04  C02  180.00   0.0  0
 E0H  CONST_23  C07   O16  C04  C02  180.00   0.0  0
 E0H  CONST_24  CL2   C13  C15  C08  180.00   0.0  0
 E0H  CONST_25  CL1   C11  C10  C09  180.00   0.0  0
 E0H  CONST_26  H101  C10  C11  C13  180.00   0.0  0
 E0H  CONST_27  H091  C09  C08  C15  180.00   0.0  0
 E0H  CONST_28  H061  C06  C05  C04  180.00   0.0  0
 E0H  CONST_29  H051  C05  C06  C07  180.00   0.0  0
 E0H  CONST_30  H151  C15  C08  C07    0.00   0.0  0
 E0H  CONST_31  H031  O03  C02  C04  180.00   0.0  0
 E0H  Var_01    O01   C02  C04  C05    0.03  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
 E0H  plan-1  C04   0.020
 E0H  plan-1  C05   0.020
 E0H  plan-1  C06   0.020
 E0H  plan-1  C07   0.020
 E0H  plan-1  C08   0.020
 E0H  plan-1  O16   0.020
 E0H  plan-1  H051  0.020
 E0H  plan-1  H061  0.020
 E0H  plan-1  C02   0.020
 E0H  plan-2  C10   0.020
 E0H  plan-2  C13   0.020
 E0H  plan-2  C15   0.020
 E0H  plan-2  C07   0.020
 E0H  plan-2  C08   0.020
 E0H  plan-2  C09   0.020
 E0H  plan-2  C11   0.020
 E0H  plan-2  CL1   0.020
 E0H  plan-2  CL2   0.020
 E0H  plan-2  H101  0.020
 E0H  plan-2  H151  0.020
 E0H  plan-2  H091  0.020
 E0H  plan-3  C04   0.020
 E0H  plan-3  O01   0.020
 E0H  plan-3  O03   0.020
 E0H  plan-3  H031  0.020
 E0H  plan-3  C02   0.020

