# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:24:52 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  24  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  -0.597  -4.4011   0.0550  -1.2255
 A18  CAE   C   C      0   0.335  -3.4426   0.6478  -0.6951
 A18  OAO   O   OC    -1  -0.600  -3.2628   1.8735  -0.5861
 A18  CAA   C   CR5    0   0.164  -2.3858  -0.2467  -0.1216
 A18  OAM   O   O      0  -0.423  -1.2969   0.3148   0.4606
 A18  CAB   C   CR15   0  -0.341  -2.2828  -1.5994  -0.0474
 A18  CAC   C   CR15   0  -0.373  -1.0545  -1.8790   0.6178
 A18  CAD   C   CR5    0   0.388  -0.4991  -0.6741   0.9051
 A18  CAL   C   CH2    0  -0.648   0.7690  -0.2791   1.5760
 A18  CAK   C   CR6    0   0.219   1.7042   0.4482   0.6442
 A18  CAF   C   CR16   0  -0.328   1.7836   1.8381   0.6750
 A18  CAG   C   CR16   0  -0.231   2.6172   2.5379  -0.1846
 A18  CAH   C   CR16   0  -0.279   3.3960   1.8488  -1.1031
 A18  CAI   C   CR16   0  -0.198   3.3372   0.4644  -1.1573
 A18  CAJ   C   CR6    0  -0.105   2.4950  -0.2161  -0.2905
 A18  CLAP  CL  CL     0  -0.126   2.4490  -1.9496  -0.3874
 A18  HAB   H   HCR5   0   0.252  -2.9983  -2.3130  -0.4226
 A18  HAC   H   HCR5   0   0.254  -0.6318  -2.8436   0.8483
 A18  HAL1  H   HCH2   0   0.285   0.5514   0.3655   2.4316
 A18  HAL2  H   HCH2   0   0.284   1.2394  -1.1779   1.9763
 A18  HAF   H   HCR6   0   0.260   1.1794   2.3782   1.3936
 A18  HAG   H   HCR6   0   0.262   2.6592   3.6178  -0.1354
 A18  HAH   H   HCR6   0   0.267   4.0520   2.3828  -1.7775
 A18  HAI   H   HCR6   0   0.278   3.9412  -0.0832  -1.8683

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   deloc     1.246  0.020  1.246
 A18  CAE  CAA   single    1.499  0.020  1.499
 A18  CAE  OAO   deloc     1.244  0.020  1.244
 A18  CAA  OAM   aromatic  1.356  0.020  1.356
 A18  CAA  CAB   aromatic  1.359  0.020  1.359
 A18  OAM  CAD   aromatic  1.346  0.020  1.346
 A18  CAB  CAC   aromatic  1.425  0.020  1.425
 A18  CAB  HAB   single    0.930  0.020  1.080
 A18  CAC  CAD   aromatic  1.358  0.020  1.358
 A18  CAC  HAC   single    0.930  0.020  1.080
 A18  CAD  CAL   single    1.488  0.020  1.488
 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  1.393  0.020  1.393
 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    1.737  0.020  1.737

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   116.92  3.000
 A18  OAO   CAE  OAN   128.15  3.000
 A18  CAA   CAE  OAN   114.93  3.000
 A18  CAB   CAA  OAM   109.14  3.000
 A18  CAB   CAA  CAE   131.96  3.000
 A18  OAM   CAA  CAE   118.90  3.000
 A18  CAD   OAM  CAA   108.26  3.000
 A18  HAB   CAB  CAC   127.22  3.000
 A18  HAB   CAB  CAA   126.14  3.000
 A18  CAC   CAB  CAA   106.64  3.000
 A18  HAC   CAC  CAD   126.05  3.000
 A18  HAC   CAC  CAB   127.85  3.000
 A18  CAD   CAC  CAB   106.10  3.000
 A18  CAL   CAD  CAC   132.82  3.000
 A18  CAL   CAD  OAM   117.32  3.000
 A18  CAC   CAD  OAM   109.86  3.000
 A18  HAL2  CAL  HAL1  106.53  3.000
 A18  HAL2  CAL  CAK   110.92  3.000
 A18  HAL1  CAL  CAK   108.84  3.000
 A18  HAL2  CAL  CAD   108.32  3.000
 A18  HAL1  CAL  CAD   109.86  3.000
 A18  CAK   CAL  CAD   112.22  3.000
 A18  CAJ   CAK  CAF   117.29  3.000
 A18  CAJ   CAK  CAL   122.48  3.000
 A18  CAF   CAK  CAL   120.22  3.000
 A18  HAF   CAF  CAG   119.66  3.000
 A18  HAF   CAF  CAK   118.72  3.000
 A18  CAG   CAF  CAK   121.61  3.000
 A18  HAG   CAG  CAH   120.27  3.000
 A18  HAG   CAG  CAF   119.92  3.000
 A18  CAH   CAG  CAF   119.81  3.000
 A18  HAH   CAH  CAI   119.62  3.000
 A18  HAH   CAH  CAG   120.52  3.000
 A18  CAI   CAH  CAG   119.86  3.000
 A18  HAI   CAI  CAJ   120.10  3.000
 A18  HAI   CAI  CAH   120.49  3.000
 A18  CAJ   CAI  CAH   119.41  3.000
 A18  CLAP  CAJ  CAI   118.09  3.000
 A18  CLAP  CAJ  CAK   119.89  3.000
 A18  CAI   CAJ  CAK   122.01  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  Var_01    CAK   CAL  CAD  OAM  -63.70  30.0  2
 A18  Var_02    CAF   CAK  CAL  CAD   99.58  30.0  2
 A18  Var_03    OAM   CAA  CAE  OAN  179.17  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

