# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:13:39 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 2,6-bis(fluoranyl)-3-methoxy-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(F)c(C(N)=O)c1F
#
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
 OLQ  OLQ  2,6-bis(fluoranyl)-3-methoxy-benzamide  ligand  20  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OLQ
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
 OLQ  CAB  C  CR6   0   0.524  17.4357  13.1675  19.7985
 OLQ  CAC  C  CR6   0  -0.445  17.2113  14.4906  20.1118
 OLQ  CAD  C  CR6   0   0.539  18.2548  15.3833  19.9060
 OLQ  CAE  C  CR16  0  -0.412  19.4670  14.9797  19.4018
 OLQ  CAG  C  C     0   0.485  15.9222  14.9452  20.7405
 OLQ  CAI  C  CR6   0   0.244  18.6527  12.7048  19.2925
 OLQ  CAJ  C  CR16  0  -0.363  19.6651  13.6356  19.0994
 OLQ  CAM  C  CH3   0  -0.439  19.9476  10.8874  18.5183
 OLQ  FAF  F  F     0  -0.295  16.4545  12.2806  19.9982
 OLQ  FAK  F  F     0  -0.303  18.0471  16.6768  20.1895
 OLQ  NAA  N  NH2   0  -0.776  14.8561  14.8854  19.9384
 OLQ  OAH  O  O     0  -0.450  15.9010  15.3337  21.8938
 OLQ  OAL  O  O2    0  -0.461  18.7315  11.3907  19.0392
 OLQ  HAE  H  HCR6  0   0.290  20.2600  15.6971  19.2387
 OLQ  HAJ  H  HCR6  0   0.305  20.6261  13.3326  18.7078
 OLQ  HAO  H  HCH3  0   0.264  19.8044   9.8186  18.3833
 OLQ  HAM  H  HCH3  0   0.234  20.1919  11.3369  17.5525
 OLQ  HAN  H  HCH3  0   0.233  20.7810  11.0489  19.2065
 OLQ  HAP  H  HNH2  0   0.409  13.9479  15.1576  20.2813
 OLQ  HAA  H  HNH2  0   0.418  14.9242  14.6000  18.9760

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
 OLQ  CAM  OAL  single    1.415  0.020  1.415
 OLQ  OAL  CAI  single    1.341  0.020  1.341
 OLQ  CAJ  CAI  aromatic  1.389  0.020  1.389
 OLQ  CAJ  CAE  aromatic  1.392  0.020  1.392
 OLQ  CAI  CAB  aromatic  1.397  0.020  1.397
 OLQ  CAE  CAD  aromatic  1.374  0.020  1.374
 OLQ  NAA  CAG  single    1.336  0.020  1.336
 OLQ  CAB  FAF  single    1.338  0.020  1.338
 OLQ  CAB  CAC  aromatic  1.378  0.020  1.378
 OLQ  CAD  CAC  aromatic  1.389  0.020  1.389
 OLQ  CAD  FAK  single    1.340  0.020  1.340
 OLQ  CAC  CAG  single    1.504  0.020  1.504
 OLQ  CAG  OAH  double    1.217  0.020  1.217
 OLQ  CAE  HAE  single    0.930  0.020  1.080
 OLQ  CAJ  HAJ  single    0.930  0.020  1.080
 OLQ  CAM  HAO  single    0.970  0.020  1.090
 OLQ  CAM  HAM  single    0.970  0.020  1.090
 OLQ  CAM  HAN  single    0.970  0.020  1.090
 OLQ  NAA  HAP  single    0.860  0.020  1.020
 OLQ  NAA  HAA  single    0.860  0.020  1.020

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
 OLQ  FAF  CAB  CAI  118.27  3.000
 OLQ  FAF  CAB  CAC  118.90  3.000
 OLQ  CAI  CAB  CAC  122.83  3.000
 OLQ  CAG  CAC  CAD  120.77  3.000
 OLQ  CAG  CAC  CAB  121.64  3.000
 OLQ  CAD  CAC  CAB  117.46  3.000
 OLQ  FAK  CAD  CAE  119.87  3.000
 OLQ  FAK  CAD  CAC  118.20  3.000
 OLQ  CAE  CAD  CAC  121.92  3.000
 OLQ  HAE  CAE  CAJ  120.22  3.000
 OLQ  HAE  CAE  CAD  120.49  3.000
 OLQ  CAJ  CAE  CAD  119.28  3.000
 OLQ  OAH  CAG  NAA  124.71  3.000
 OLQ  OAH  CAG  CAC  120.49  3.000
 OLQ  NAA  CAG  CAC  114.80  3.000
 OLQ  OAL  CAI  CAJ  126.00  3.000
 OLQ  CAJ  CAI  CAB  117.62  3.000
 OLQ  OAL  CAI  CAB  116.38  3.000
 OLQ  HAJ  CAJ  CAI  120.70  3.000
 OLQ  HAJ  CAJ  CAE  118.42  3.000
 OLQ  CAI  CAJ  CAE  120.88  3.000
 OLQ  HAN  CAM  HAM  108.98  3.000
 OLQ  HAN  CAM  HAO  108.91  3.000
 OLQ  HAM  CAM  HAO  108.92  3.000
 OLQ  HAN  CAM  OAL  111.77  3.000
 OLQ  HAM  CAM  OAL  111.78  3.000
 OLQ  HAO  CAM  OAL  106.39  3.000
 OLQ  HAA  NAA  HAP  117.57  3.000
 OLQ  HAA  NAA  CAG  122.22  3.000
 OLQ  HAP  NAA  CAG  120.18  3.000
 OLQ  CAM  OAL  CAI  117.95  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
 OLQ  CONST_01  CAE  CAJ  CAI  CAB     0.00   0.0  0
 OLQ  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 OLQ  CONST_03  CAJ  CAI  CAB  CAC     0.00   0.0  0
 OLQ  CONST_04  CAJ  CAE  CAD  CAC     0.00   0.0  0
 OLQ  CONST_05  CAI  CAJ  CAE  CAD     0.00   0.0  0
 OLQ  CONST_06  CAI  CAB  CAC  CAD     0.00   0.0  0
 OLQ  CONST_07  FAK  CAD  CAC  CAB   180.00   0.0  0
 OLQ  CONST_08  OAL  CAI  CAB  CAC   180.00   0.0  0
 OLQ  CONST_09  FAF  CAB  CAC  CAD   180.00   0.0  0
 OLQ  CONST_10  OAL  CAI  CAJ  CAE   180.00   0.0  0
 OLQ  CONST_11  CAG  CAC  CAD  CAE   180.00   0.0  0
 OLQ  CONST_12  CAI  CAB  CAC  CAG   180.00   0.0  0
 OLQ  CONST_13  FAF  CAB  CAI  CAJ   180.00   0.0  0
 OLQ  CONST_14  FAK  CAD  CAE  CAJ   180.00   0.0  0
 OLQ  CONST_15  HAJ  CAJ  CAI  CAB   180.00   0.0  0
 OLQ  CONST_16  HAE  CAE  CAD  CAC   180.00   0.0  0
 OLQ  CONST_17  HAP  NAA  CAG  CAC   180.00   0.0  0
 OLQ  CONST_18  HAA  NAA  CAG  CAC     0.00   0.0  0
 OLQ  Var_01    NAA  CAG  CAC  CAB   -69.59  30.0  2
 OLQ  Var_02    HAO  CAM  OAL  CAI  -179.84  30.0  3

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
 OLQ  plan-1  CAB  0.020
 OLQ  plan-1  CAC  0.020
 OLQ  plan-1  CAD  0.020
 OLQ  plan-1  CAE  0.020
 OLQ  plan-1  CAG  0.020
 OLQ  plan-1  CAI  0.020
 OLQ  plan-1  CAJ  0.020
 OLQ  plan-1  FAF  0.020
 OLQ  plan-1  FAK  0.020
 OLQ  plan-1  OAL  0.020
 OLQ  plan-1  HAE  0.020
 OLQ  plan-1  HAJ  0.020
 OLQ  plan-2  CAC  0.020
 OLQ  plan-2  CAG  0.020
 OLQ  plan-2  NAA  0.020
 OLQ  plan-2  OAH  0.020
 OLQ  plan-2  HAP  0.020
 OLQ  plan-2  HAA  0.020

