# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 18:00:15 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-phenoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(Oc2ccccc2)c1
#
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
 VJJ  VJJ  '3-phenoxybenzoic acid    '  ligand  26  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VJJ
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
 VJJ  OAA  O  O     0  -0.435   3.0021   2.1184   0.6762
 VJJ  OAB  O  OH1   0  -0.592   4.4239   0.7801  -0.4000
 VJJ  CAC  C  CR16  0  -0.272  -4.2876   1.0460  -0.9394
 VJJ  CAD  C  CR16  0  -0.246  -3.0906   0.8223  -1.6021
 VJJ  CAE  C  CR16  0  -0.246  -4.4040   0.6717   0.3945
 VJJ  CAF  C  CR16  0  -0.239   1.6667  -2.2926  -0.5979
 VJJ  CAG  C  CR16  0  -0.342  -2.0120   0.2330  -0.9519
 VJJ  CAH  C  CR16  0  -0.326  -3.3392   0.0852   1.0588
 VJJ  CAI  C  CR16  0  -0.293   0.3995  -2.1063  -0.0650
 VJJ  CAJ  C  CR16  0  -0.264   2.6096  -1.2776  -0.5424
 VJJ  CAK  C  CR16  0  -0.312   1.0150   0.1295   0.5958
 VJJ  CAM  C  C     0   0.541   3.2538   1.0601   0.1524
 VJJ  CAN  C  CR6   0   0.364  -2.1424  -0.1332   0.3822
 VJJ  CAO  C  CR6   0   0.325   0.0858  -0.8938   0.5313
 VJJ  CAP  C  CR6   0  -0.081   2.2848  -0.0623   0.0578
 VJJ  HAD  H  HCR6  0   0.262  -2.9823   1.1059  -2.6409
 VJJ  HAE  H  HCR6  0   0.261  -5.3323   0.8371   0.9260
 VJJ  HAF  H  HCR6  0   0.275   1.9202  -3.2367  -1.0604
 VJJ  HAG  H  HCR6  0   0.278  -1.0899   0.0687  -1.4937
 VJJ  HAH  H  HCR6  0   0.269  -3.4311  -0.2060   2.0976
 VJJ  HAI  H  HCR6  0   0.284  -0.3385  -2.8972  -0.1060
 VJJ  HAJ  H  HCR6  0   0.273   3.5907  -1.4452  -0.9635
 VJJ  HAK  H  HCR6  0   0.283   0.7508   1.0683   1.0657
 VJJ  HAB  H  HOH1  0   0.490   5.0218   1.5381  -0.3168
 VJJ  OAL  O  O2    0  -0.513  -1.1472  -0.7256   1.1041
 VJJ  HAC  H  HCR6  0   0.256  -5.1209   1.5048  -1.4538

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
 VJJ  OAA  CAM  double    1.207  0.020  1.207
 VJJ  OAB  CAM  single    1.324  0.020  1.324
 VJJ  CAC  CAD  aromatic  1.386  0.020  1.386
 VJJ  CAC  CAE  aromatic  1.390  0.020  1.390
 VJJ  CAD  CAG  aromatic  1.390  0.020  1.390
 VJJ  CAE  CAH  aromatic  1.385  0.020  1.385
 VJJ  CAF  CAI  aromatic  1.387  0.020  1.387
 VJJ  CAF  CAJ  aromatic  1.387  0.020  1.387
 VJJ  CAG  CAN  aromatic  1.390  0.020  1.390
 VJJ  CAH  CAN  aromatic  1.392  0.020  1.392
 VJJ  CAI  CAO  aromatic  1.387  0.020  1.387
 VJJ  CAJ  CAP  aromatic  1.394  0.020  1.394
 VJJ  CAK  CAO  aromatic  1.384  0.020  1.384
 VJJ  CAK  CAP  aromatic  1.392  0.020  1.392
 VJJ  OAL  CAN  single    1.365  0.020  1.365
 VJJ  OAL  CAO  single    1.370  0.020  1.370
 VJJ  CAM  CAP  single    1.486  0.020  1.486
 VJJ  CAC  HAC  single    0.930  0.020  1.080
 VJJ  CAD  HAD  single    0.930  0.020  1.080
 VJJ  CAE  HAE  single    0.930  0.020  1.080
 VJJ  CAF  HAF  single    0.930  0.020  1.080
 VJJ  CAG  HAG  single    0.930  0.020  1.080
 VJJ  CAH  HAH  single    0.930  0.020  1.080
 VJJ  CAI  HAI  single    0.930  0.020  1.080
 VJJ  CAJ  HAJ  single    0.930  0.020  1.080
 VJJ  CAK  HAK  single    0.930  0.020  1.080
 VJJ  OAB  HAB  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
 VJJ  HAB  OAB  CAM  110.13  3.000
 VJJ  HAC  CAC  CAE  120.40  3.000
 VJJ  HAC  CAC  CAD  120.42  3.000
 VJJ  CAE  CAC  CAD  119.17  3.000
 VJJ  HAD  CAD  CAG  118.84  3.000
 VJJ  HAD  CAD  CAC  120.19  3.000
 VJJ  CAG  CAD  CAC  120.97  3.000
 VJJ  HAE  CAE  CAH  119.24  3.000
 VJJ  HAE  CAE  CAC  120.11  3.000
 VJJ  CAH  CAE  CAC  120.65  3.000
 VJJ  HAF  CAF  CAJ  119.79  3.000
 VJJ  HAF  CAF  CAI  119.72  3.000
 VJJ  CAJ  CAF  CAI  120.49  3.000
 VJJ  HAG  CAG  CAN  121.38  3.000
 VJJ  HAG  CAG  CAD  119.42  3.000
 VJJ  CAN  CAG  CAD  119.20  3.000
 VJJ  HAH  CAH  CAN  119.81  3.000
 VJJ  HAH  CAH  CAE  120.57  3.000
 VJJ  CAN  CAH  CAE  119.61  3.000
 VJJ  HAI  CAI  CAO  120.05  3.000
 VJJ  HAI  CAI  CAF  120.67  3.000
 VJJ  CAO  CAI  CAF  119.28  3.000
 VJJ  HAJ  CAJ  CAP  120.97  3.000
 VJJ  HAJ  CAJ  CAF  119.22  3.000
 VJJ  CAP  CAJ  CAF  119.81  3.000
 VJJ  HAK  CAK  CAP  120.64  3.000
 VJJ  HAK  CAK  CAO  119.85  3.000
 VJJ  CAP  CAK  CAO  119.51  3.000
 VJJ  CAP  CAM  OAB  112.96  3.000
 VJJ  CAP  CAM  OAA  123.63  3.000
 VJJ  OAB  CAM  OAA  123.41  3.000
 VJJ  OAL  CAN  CAH  115.97  3.000
 VJJ  OAL  CAN  CAG  123.63  3.000
 VJJ  CAH  CAN  CAG  120.40  3.000
 VJJ  OAL  CAO  CAK  119.61  3.000
 VJJ  OAL  CAO  CAI  119.38  3.000
 VJJ  CAK  CAO  CAI  120.97  3.000
 VJJ  CAM  CAP  CAK  117.78  3.000
 VJJ  CAM  CAP  CAJ  122.29  3.000
 VJJ  CAK  CAP  CAJ  119.93  3.000
 VJJ  CAO  OAL  CAN  119.24  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
 VJJ  CONST_01  CAN  CAG  CAD  CAC     0.00   0.0  0
 VJJ  CONST_02  CAN  CAH  CAE  CAC     0.00   0.0  0
 VJJ  CONST_03  CAH  CAE  CAC  CAD     0.00   0.0  0
 VJJ  CONST_04  CAH  CAN  CAG  CAD     0.00   0.0  0
 VJJ  CONST_05  CAG  CAD  CAC  CAE     0.00   0.0  0
 VJJ  CONST_06  CAG  CAN  CAH  CAE     0.00   0.0  0
 VJJ  CONST_07  CAK  CAO  CAI  CAF     0.00   0.0  0
 VJJ  CONST_08  CAK  CAP  CAJ  CAF     0.00   0.0  0
 VJJ  CONST_09  CAP  CAJ  CAF  CAI     0.00   0.0  0
 VJJ  CONST_10  CAP  CAK  CAO  CAI     0.00   0.0  0
 VJJ  CONST_11  CAO  CAI  CAF  CAJ     0.00   0.0  0
 VJJ  CONST_12  CAO  CAK  CAP  CAJ     0.00   0.0  0
 VJJ  CONST_13  OAL  CAN  CAG  CAD   180.00   0.0  0
 VJJ  CONST_14  OAL  CAN  CAH  CAE   180.00   0.0  0
 VJJ  CONST_15  OAL  CAO  CAI  CAF   180.00   0.0  0
 VJJ  CONST_16  CAM  CAP  CAJ  CAF   180.00   0.0  0
 VJJ  CONST_17  CAP  CAK  CAO  OAL   180.00   0.0  0
 VJJ  CONST_18  CAO  CAK  CAP  CAM   180.00   0.0  0
 VJJ  CONST_19  HAG  CAG  CAD  CAC   180.00   0.0  0
 VJJ  CONST_20  HAH  CAH  CAE  CAC   180.00   0.0  0
 VJJ  CONST_21  HAE  CAE  CAC  CAD   180.00   0.0  0
 VJJ  CONST_22  HAD  CAD  CAC  CAE   180.00   0.0  0
 VJJ  CONST_23  HAC  CAC  CAD  CAG   180.00   0.0  0
 VJJ  CONST_24  HAJ  CAJ  CAF  CAI   180.00   0.0  0
 VJJ  CONST_25  HAK  CAK  CAO  CAI   180.00   0.0  0
 VJJ  CONST_26  HAI  CAI  CAF  CAJ   180.00   0.0  0
 VJJ  CONST_27  HAF  CAF  CAI  CAO   180.00   0.0  0
 VJJ  CONST_28  HAB  OAB  CAM  CAP   180.00   0.0  0
 VJJ  Var_01    CAJ  CAP  CAM  OAA  -179.38  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
 VJJ  plan-1  CAC  0.020
 VJJ  plan-1  CAD  0.020
 VJJ  plan-1  CAE  0.020
 VJJ  plan-1  CAG  0.020
 VJJ  plan-1  CAH  0.020
 VJJ  plan-1  CAN  0.020
 VJJ  plan-1  HAD  0.020
 VJJ  plan-1  HAE  0.020
 VJJ  plan-1  HAG  0.020
 VJJ  plan-1  HAH  0.020
 VJJ  plan-1  OAL  0.020
 VJJ  plan-1  HAC  0.020
 VJJ  plan-2  CAF  0.020
 VJJ  plan-2  CAI  0.020
 VJJ  plan-2  CAJ  0.020
 VJJ  plan-2  CAK  0.020
 VJJ  plan-2  CAM  0.020
 VJJ  plan-2  CAO  0.020
 VJJ  plan-2  CAP  0.020
 VJJ  plan-2  HAF  0.020
 VJJ  plan-2  HAI  0.020
 VJJ  plan-2  HAJ  0.020
 VJJ  plan-2  HAK  0.020
 VJJ  plan-2  OAL  0.020
 VJJ  plan-3  OAA  0.020
 VJJ  plan-3  OAB  0.020
 VJJ  plan-3  CAM  0.020
 VJJ  plan-3  CAP  0.020
 VJJ  plan-3  HAB  0.020

