# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:33:05 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(F)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
 1Y6  1Y6  '4-fluorobenzoic acid     '  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1Y6
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
 1Y6  CBH  C  C     0   0.554   2.1866  -0.1388   0.0214
 1Y6  OAF  O  O     0  -0.485   2.7935  -1.1832   0.0251
 1Y6  CBJ  C  CR6   0  -0.000   0.7078  -0.0451   0.0077
 1Y6  CAP  C  CR16  0  -0.296  -0.0304  -1.2279   0.0183
 1Y6  CAN  C  CR16  0  -0.341  -1.4133  -1.1984   0.0085
 1Y6  CBI  C  CR6   0   0.451  -2.0453   0.0318  -0.0132
 1Y6  FAM  F  F     0  -0.393  -3.3818   0.0699  -0.0223
 1Y6  CAO  C  CR16  0  -0.349  -1.3450   1.2234  -0.0259
 1Y6  CAQ  C  CR16  0  -0.264   0.0392   1.1786  -0.0149
 1Y6  H26  H  HCR6  0   0.291   0.4771  -2.1827   0.0347
 1Y6  H27  H  HCR6  0   0.305  -1.9913  -2.1128   0.0163
 1Y6  H28  H  HCR6  0   0.300  -1.8687   2.1697  -0.0456
 1Y6  H29  H  HCR6  0   0.291   0.5871   2.1102  -0.0261
 1Y6  OXT  O  OH1   0  -0.567   2.7803   1.0463   0.0332
 1Y6  HXT  H  HOH1  0   0.503   3.7422   0.9330   0.0393

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
 1Y6  OAF  CBH  double    1.208  0.020  1.208
 1Y6  CBH  CBJ  single    1.482  0.020  1.482
 1Y6  CBJ  CAP  aromatic  1.394  0.020  1.394
 1Y6  CBJ  CAQ  aromatic  1.395  0.020  1.395
 1Y6  CAP  CAN  aromatic  1.383  0.020  1.383
 1Y6  CAQ  CAO  aromatic  1.385  0.020  1.385
 1Y6  CAN  CBI  aromatic  1.383  0.020  1.383
 1Y6  CAO  CBI  aromatic  1.382  0.020  1.382
 1Y6  CBI  FAM  single    1.337  0.020  1.337
 1Y6  CAP  H26  single    0.930  0.020  1.080
 1Y6  CAN  H27  single    0.930  0.020  1.080
 1Y6  CAO  H28  single    0.930  0.020  1.080
 1Y6  CAQ  H29  single    0.930  0.020  1.080
 1Y6  CBH  OXT  single    1.326  0.020  1.326
 1Y6  OXT  HXT  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
 1Y6  OXT  CBH  CBJ  112.99  3.000
 1Y6  OXT  CBH  OAF  123.23  3.000
 1Y6  CBJ  CBH  OAF  123.78  3.000
 1Y6  CAQ  CBJ  CAP  119.38  3.000
 1Y6  CAQ  CBJ  CBH  122.28  3.000
 1Y6  CAP  CBJ  CBH  118.34  3.000
 1Y6  H26  CAP  CAN  119.22  3.000
 1Y6  H26  CAP  CBJ  120.04  3.000
 1Y6  CAN  CAP  CBJ  120.74  3.000
 1Y6  H27  CAN  CBI  120.51  3.000
 1Y6  H27  CAN  CAP  121.07  3.000
 1Y6  CBI  CAN  CAP  118.42  3.000
 1Y6  CAO  CBI  FAM  118.81  3.000
 1Y6  FAM  CBI  CAN  118.83  3.000
 1Y6  CAO  CBI  CAN  122.36  3.000
 1Y6  H28  CAO  CAQ  120.82  3.000
 1Y6  H28  CAO  CBI  120.60  3.000
 1Y6  CAQ  CAO  CBI  118.59  3.000
 1Y6  H29  CAQ  CAO  118.60  3.000
 1Y6  H29  CAQ  CBJ  120.89  3.000
 1Y6  CAO  CAQ  CBJ  120.51  3.000
 1Y6  HXT  OXT  CBH  109.90  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
 1Y6  CONST_01  CBI  CAN  CAP  CBJ    0.00   0.0  0
 1Y6  CONST_02  CBI  CAO  CAQ  CBJ    0.00   0.0  0
 1Y6  CONST_03  CAO  CAQ  CBJ  CAP    0.00   0.0  0
 1Y6  CONST_04  CAO  CBI  CAN  CAP    0.00   0.0  0
 1Y6  CONST_05  CAQ  CBJ  CAP  CAN    0.00   0.0  0
 1Y6  CONST_06  CAQ  CAO  CBI  CAN    0.00   0.0  0
 1Y6  CONST_07  CAN  CAP  CBJ  CBH  180.00   0.0  0
 1Y6  CONST_08  CAO  CAQ  CBJ  CBH  180.00   0.0  0
 1Y6  CONST_09  FAM  CBI  CAN  CAP  180.00   0.0  0
 1Y6  CONST_10  CAQ  CAO  CBI  FAM  180.00   0.0  0
 1Y6  CONST_11  H27  CAN  CAP  CBJ  180.00   0.0  0
 1Y6  CONST_12  H28  CAO  CAQ  CBJ  180.00   0.0  0
 1Y6  CONST_13  H29  CAQ  CBJ  CAP  180.00   0.0  0
 1Y6  CONST_14  H26  CAP  CAN  CBI  180.00   0.0  0
 1Y6  CONST_15  HXT  OXT  CBH  CBJ  180.00   0.0  0
 1Y6  Var_01    CAP  CBJ  CBH  OAF    0.93  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
 1Y6  plan-1  CBH  0.020
 1Y6  plan-1  CBJ  0.020
 1Y6  plan-1  CAP  0.020
 1Y6  plan-1  CAN  0.020
 1Y6  plan-1  CBI  0.020
 1Y6  plan-1  FAM  0.020
 1Y6  plan-1  CAO  0.020
 1Y6  plan-1  CAQ  0.020
 1Y6  plan-1  H26  0.020
 1Y6  plan-1  H27  0.020
 1Y6  plan-1  H28  0.020
 1Y6  plan-1  H29  0.020
 1Y6  plan-2  CBH  0.020
 1Y6  plan-2  OAF  0.020
 1Y6  plan-2  CBJ  0.020
 1Y6  plan-2  OXT  0.020
 1Y6  plan-2  HXT  0.020

