# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:57:25 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-(2-chlorobenzyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(Cc2ccccc2Cl)cc1
#
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
 A18  A18  '5-(2-chlorobenzyl)furan-2-carboxylic acid'  ligand  25  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A18
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
 A18  OAN   O   O     0  -0.442  -4.4664   0.0917  -1.1497
 A18  CAE   C   C     0   0.457  -3.4697   0.5507  -0.6422
 A18  OAO   O   OH1   0  -0.595  -3.2075   1.8455  -0.5404
 A18  CAA   C   CR5   0   0.218  -2.4243  -0.2863  -0.0726
 A18  OAM   O   O     0  -0.414  -1.3313   0.2827   0.4846
 A18  CAB   C   CR15  0  -0.291  -2.3406  -1.6410   0.0179
 A18  CAC   C   CR15  0  -0.362  -1.1125  -1.9141   0.6692
 A18  CAD   C   CR5   0   0.412  -0.5422  -0.7061   0.9322
 A18  CAL   C   CH2   0  -0.654   0.7331  -0.3171   1.5896
 A18  CAK   C   CR6   0   0.216   1.6452   0.4429   0.6612
 A18  CAF   C   CR16  0  -0.327   1.7454   1.8281   0.7549
 A18  CAG   C   CR16  0  -0.230   2.5663   2.5545  -0.0949
 A18  CAH   C   CR16  0  -0.277   3.3078   1.8970  -1.0659
 A18  CAI   C   CR16  0  -0.198   3.2257   0.5176  -1.1832
 A18  CAJ   C   CR6   0  -0.102   2.3984  -0.1903  -0.3244
 A18  CLAP  CL  CL    0  -0.123   2.3207  -1.9162  -0.4955
 A18  HOAO  H   HOH1  0   0.491  -3.9318   2.3583  -0.9292
 A18  HAB   H   HCR5  0   0.279  -3.0673  -2.3525  -0.3394
 A18  HAC   H   HCR5  0   0.274  -0.6972  -2.8784   0.9107
 A18  HAL1  H   HCH2  0   0.298   0.5183   0.3014   2.4647
 A18  HAL2  H   HCH2  0   0.295   1.2158  -1.2227   1.9583
 A18  HAF   H   HCR6  0   0.263   1.1699   2.3423   1.5148
 A18  HAG   H   HCR6  0   0.264   2.6276   3.6300   0.0034
 A18  HAH   H   HCR6  0   0.269   3.9531   2.4522  -1.7334
 A18  HAI   H   HCR6  0   0.280   3.8004  -0.0046  -1.9362

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
 A18  OAN  CAE   double    1.209  0.020  1.209
 A18  CAE  CAA   single    1.455  0.020  1.455
 A18  CAE  OAO   single    1.325  0.020  1.325
 A18  OAO  HOAO  single    0.850  0.020  0.980
 A18  CAA  OAM   aromatic  1.352  0.020  1.352
 A18  CAA  CAB   aromatic  1.360  0.020  1.360
 A18  OAM  CAD   aromatic  1.342  0.020  1.342
 A18  CAB  CAC   aromatic  1.417  0.020  1.417
 A18  CAB  HAB   single    0.930  0.020  1.080
 A18  CAC  CAD   aromatic  1.362  0.020  1.362
 A18  CAC  HAC   single    0.930  0.020  1.080
 A18  CAD  CAL   single    1.487  0.020  1.487
 A18  CAL  CAK   single    1.507  0.020  1.507
 A18  CAL  HAL1  single    0.970  0.020  1.090
 A18  CAL  HAL2  single    0.970  0.020  1.090
 A18  CAK  CAF   aromatic  1.392  0.020  1.392
 A18  CAK  CAJ   aromatic  1.393  0.020  1.393
 A18  CAF  CAG   aromatic  1.387  0.020  1.387
 A18  CAF  HAF   single    0.930  0.020  1.080
 A18  CAG  CAH   aromatic  1.387  0.020  1.387
 A18  CAG  HAG   single    0.930  0.020  1.080
 A18  CAH  CAI   aromatic  1.387  0.020  1.387
 A18  CAH  HAH   single    0.930  0.020  1.080
 A18  CAI  CAJ   aromatic  1.387  0.020  1.387
 A18  CAI  HAI   single    0.930  0.020  1.080
 A18  CAJ  CLAP  single    1.736  0.020  1.736

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
 A18  CAA   CAE  OAO   112.94  3.000
 A18  OAO   CAE  OAN   124.50  3.000
 A18  CAA   CAE  OAN   122.56  3.000
 A18  HOAO  OAO  CAE   109.78  3.000
 A18  CAB   CAA  OAM   109.99  3.000
 A18  CAB   CAA  CAE   130.02  3.000
 A18  OAM   CAA  CAE   119.99  3.000
 A18  CAD   OAM  CAA   107.62  3.000
 A18  HAB   CAB  CAC   127.56  3.000
 A18  HAB   CAB  CAA   126.43  3.000
 A18  CAC   CAB  CAA   106.02  3.000
 A18  HAC   CAC  CAD   126.12  3.000
 A18  HAC   CAC  CAB   127.57  3.000
 A18  CAD   CAC  CAB   106.31  3.000
 A18  CAL   CAD  CAC   132.60  3.000
 A18  CAL   CAD  OAM   117.33  3.000
 A18  CAC   CAD  OAM   110.06  3.000
 A18  HAL2  CAL  HAL1  106.63  3.000
 A18  HAL2  CAL  CAK   111.05  3.000
 A18  HAL1  CAL  CAK   109.08  3.000
 A18  HAL2  CAL  CAD   108.18  3.000
 A18  HAL1  CAL  CAD   109.48  3.000
 A18  CAK   CAL  CAD   112.26  3.000
 A18  CAJ   CAK  CAF   117.46  3.000
 A18  CAJ   CAK  CAL   122.27  3.000
 A18  CAF   CAK  CAL   120.26  3.000
 A18  HAF   CAF  CAG   119.72  3.000
 A18  HAF   CAF  CAK   118.78  3.000
 A18  CAG   CAF  CAK   121.50  3.000
 A18  HAG   CAG  CAH   120.29  3.000
 A18  HAG   CAG  CAF   119.91  3.000
 A18  CAH   CAG  CAF   119.80  3.000
 A18  HAH   CAH  CAI   119.58  3.000
 A18  HAH   CAH  CAG   120.49  3.000
 A18  CAI   CAH  CAG   119.93  3.000
 A18  HAI   CAI  CAJ   120.10  3.000
 A18  HAI   CAI  CAH   120.50  3.000
 A18  CAJ   CAI  CAH   119.39  3.000
 A18  CLAP  CAJ  CAI   118.24  3.000
 A18  CLAP  CAJ  CAK   119.83  3.000
 A18  CAI   CAJ  CAK   121.92  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
 A18  CONST_01  CAC   CAD  OAM  CAA     0.00   0.0  0
 A18  CONST_02  CAD   CAC  CAB  CAA     0.00   0.0  0
 A18  CONST_03  CAC   CAB  CAA  OAM     0.00   0.0  0
 A18  CONST_04  CAB   CAC  CAD  OAM     0.00   0.0  0
 A18  CONST_05  CAD   OAM  CAA  CAB     0.00   0.0  0
 A18  CONST_06  CAH   CAG  CAF  CAK     0.00   0.0  0
 A18  CONST_07  CAH   CAI  CAJ  CAK     0.00   0.0  0
 A18  CONST_08  CAI   CAJ  CAK  CAF     0.00   0.0  0
 A18  CONST_09  CAI   CAH  CAG  CAF     0.00   0.0  0
 A18  CONST_10  CAJ   CAK  CAF  CAG     0.00   0.0  0
 A18  CONST_11  CAJ   CAI  CAH  CAG     0.00   0.0  0
 A18  CONST_12  CAD   OAM  CAA  CAE   180.00   0.0  0
 A18  CONST_13  CAC   CAB  CAA  CAE   180.00   0.0  0
 A18  CONST_14  CAL   CAD  OAM  CAA   180.00   0.0  0
 A18  CONST_15  CAL   CAD  CAC  CAB   180.00   0.0  0
 A18  CONST_16  CAG   CAF  CAK  CAL   180.00   0.0  0
 A18  CONST_17  CAI   CAJ  CAK  CAL   180.00   0.0  0
 A18  CONST_18  CLAP  CAJ  CAK  CAF   180.00   0.0  0
 A18  CONST_19  CLAP  CAJ  CAI  CAH   180.00   0.0  0
 A18  CONST_20  HAC   CAC  CAB  CAA   180.00   0.0  0
 A18  CONST_21  HAB   CAB  CAA  OAM   180.00   0.0  0
 A18  CONST_22  HAG   CAG  CAF  CAK   180.00   0.0  0
 A18  CONST_23  HAI   CAI  CAJ  CAK   180.00   0.0  0
 A18  CONST_24  HAH   CAH  CAG  CAF   180.00   0.0  0
 A18  CONST_25  HAF   CAF  CAG  CAH   180.00   0.0  0
 A18  CONST_26  HOAO  OAO  CAE  CAA   180.00   0.0  0
 A18  Var_01    CAK   CAL  CAD  OAM   -61.28  30.0  2
 A18  Var_02    CAF   CAK  CAL  CAD   101.62  30.0  2
 A18  Var_03    OAM   CAA  CAE  OAN  -179.89  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
 A18  plan-1  CAE   0.020
 A18  plan-1  CAA   0.020
 A18  plan-1  OAM   0.020
 A18  plan-1  CAB   0.020
 A18  plan-1  CAC   0.020
 A18  plan-1  CAD   0.020
 A18  plan-1  CAL   0.020
 A18  plan-1  HAB   0.020
 A18  plan-1  HAC   0.020
 A18  plan-2  CAL   0.020
 A18  plan-2  CAK   0.020
 A18  plan-2  CAF   0.020
 A18  plan-2  CAG   0.020
 A18  plan-2  CAH   0.020
 A18  plan-2  CAI   0.020
 A18  plan-2  CAJ   0.020
 A18  plan-2  CLAP  0.020
 A18  plan-2  HAF   0.020
 A18  plan-2  HAG   0.020
 A18  plan-2  HAH   0.020
 A18  plan-2  HAI   0.020
 A18  plan-3  OAN   0.020
 A18  plan-3  CAE   0.020
 A18  plan-3  OAO   0.020
 A18  plan-3  CAA   0.020
 A18  plan-3  HOAO  0.020

