# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:29:36 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: N-(3-fluorophenyl)-2-phenoxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(NC(=O)COc2ccccc2)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
 WLV  WLV  N-(3-fluorophenyl)-2-phenoxyacetamide  ligand  30  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WLV
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
 WLV  C10  C  CH2   0  -0.319  -31.6356  22.7585  -0.0475
 WLV  C13  C  CR16  0  -0.374  -28.9657  22.3615  -0.8022
 WLV  C15  C  CR16  0  -0.280  -26.6500  22.2615  -0.1167
 WLV  C17  C  CR16  0  -0.344  -28.3776  22.6611   1.5169
 WLV  C02  C  CR6   0   0.534  -33.7487  22.5748  -3.7184
 WLV  C03  C  CR16  0  -0.405  -34.3284  21.3476  -3.9736
 WLV  C04  C  CR16  0  -0.241  -34.8292  20.6240  -2.9002
 WLV  C05  C  CR16  0  -0.279  -34.7331  21.1134  -1.6061
 WLV  C06  C  CR6   0   0.305  -34.1419  22.3517  -1.3792
 WLV  C08  C  C     0   0.491  -32.9442  23.0620   0.6650
 WLV  C12  C  CR6   0   0.383  -29.3479  22.5981   0.5152
 WLV  C14  C  CR16  0  -0.241  -27.6175  22.1960  -1.1055
 WLV  C16  C  CR16  0  -0.240  -27.0418  22.4940   1.1984
 WLV  C18  C  CR16  0  -0.435  -33.6581  23.1031  -2.4452
 WLV  N07  N  NH1   0  -0.719  -34.0685  22.8601  -0.0622
 WLV  O09  O  O     0  -0.453  -32.9771  23.4572   1.8125
 WLV  O11  O  O2    0  -0.465  -30.6247  22.7785   0.9204
 WLV  H1   H  HCH2  0   0.267  -31.4592  23.5135  -0.8230
 WLV  H2   H  HCH2  0   0.265  -31.6953  21.7854  -0.5497
 WLV  H3   H  HCR6  0   0.277  -29.6896  22.3016  -1.6032
 WLV  H4   H  HCR6  0   0.254  -25.6044  22.1332  -0.3624
 WLV  H5   H  HCR6  0   0.264  -28.6810  22.8434   2.5404
 WLV  H6   H  HCR6  0   0.287  -34.3918  20.9678  -4.9846
 WLV  H7   H  HCR6  0   0.277  -35.2904  19.6620  -3.0777
 WLV  H8   H  HCR6  0   0.277  -35.1087  20.5358  -0.7721
 WLV  H9   H  HCR6  0   0.261  -27.3324  22.0141  -2.1336
 WLV  H10  H  HCR6  0   0.259  -26.2999  22.5469   1.9845
 WLV  H11  H  HCR6  0   0.298  -33.2353  24.0876  -2.2907
 WLV  H12  H  HNH1  0   0.410  -34.9400  22.9757   0.4377
 WLV  F01  F  F     0  -0.311  -33.2707  23.2942  -4.7438

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
 WLV  F01  C02  single    1.341  0.020  1.341
 WLV  C03  C02  aromatic  1.381  0.020  1.381
 WLV  C03  C04  aromatic  1.388  0.020  1.388
 WLV  C02  C18  aromatic  1.381  0.020  1.381
 WLV  C04  C05  aromatic  1.387  0.020  1.387
 WLV  C18  C06  aromatic  1.391  0.020  1.391
 WLV  C05  C06  aromatic  1.391  0.020  1.391
 WLV  C06  N07  single    1.414  0.020  1.414
 WLV  C13  C14  aromatic  1.392  0.020  1.392
 WLV  C13  C12  aromatic  1.392  0.020  1.392
 WLV  C14  C15  aromatic  1.385  0.020  1.385
 WLV  C10  O11  single    1.400  0.020  1.400
 WLV  C10  C08  single    1.521  0.020  1.521
 WLV  N07  C08  single    1.354  0.020  1.354
 WLV  O11  C12  single    1.352  0.020  1.352
 WLV  C12  C17  aromatic  1.396  0.020  1.396
 WLV  C08  O09  double    1.214  0.020  1.214
 WLV  C15  C16  aromatic  1.392  0.020  1.392
 WLV  C17  C16  aromatic  1.383  0.020  1.383
 WLV  C10  H1   single    0.970  0.020  1.090
 WLV  C10  H2   single    0.970  0.020  1.090
 WLV  C13  H3   single    0.930  0.020  1.080
 WLV  C15  H4   single    0.930  0.020  1.080
 WLV  C17  H5   single    0.930  0.020  1.080
 WLV  C03  H6   single    0.930  0.020  1.080
 WLV  C04  H7   single    0.930  0.020  1.080
 WLV  C05  H8   single    0.930  0.020  1.080
 WLV  C14  H9   single    0.930  0.020  1.080
 WLV  C16  H10  single    0.930  0.020  1.080
 WLV  C18  H11  single    0.930  0.020  1.080
 WLV  N07  H12  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
 WLV  H2   C10  H1   107.21  3.000
 WLV  H2   C10  O11  111.63  3.000
 WLV  H1   C10  O11  111.29  3.000
 WLV  H2   C10  C08  110.17  3.000
 WLV  H1   C10  C08  109.41  3.000
 WLV  O11  C10  C08  107.14  3.000
 WLV  H3   C13  C14  118.72  3.000
 WLV  H3   C13  C12  121.78  3.000
 WLV  C14  C13  C12  119.50  3.000
 WLV  H4   C15  C16  120.44  3.000
 WLV  H4   C15  C14  120.49  3.000
 WLV  C16  C15  C14  119.07  3.000
 WLV  H5   C17  C16  120.56  3.000
 WLV  H5   C17  C12  119.40  3.000
 WLV  C16  C17  C12  120.03  3.000
 WLV  F01  C02  C18  118.44  3.000
 WLV  C18  C02  C03  122.53  3.000
 WLV  F01  C02  C03  119.02  3.000
 WLV  H6   C03  C04  121.23  3.000
 WLV  H6   C03  C02  120.62  3.000
 WLV  C04  C03  C02  118.15  3.000
 WLV  H7   C04  C05  119.78  3.000
 WLV  H7   C04  C03  119.39  3.000
 WLV  C05  C04  C03  120.84  3.000
 WLV  H8   C05  C06  119.82  3.000
 WLV  H8   C05  C04  120.45  3.000
 WLV  C06  C05  C04  119.73  3.000
 WLV  N07  C06  C18  120.11  3.000
 WLV  N07  C06  C05  119.62  3.000
 WLV  C18  C06  C05  120.25  3.000
 WLV  O09  C08  N07  122.25  3.000
 WLV  O09  C08  C10  122.08  3.000
 WLV  N07  C08  C10  115.67  3.000
 WLV  O11  C12  C17  115.81  3.000
 WLV  C17  C12  C13  119.73  3.000
 WLV  O11  C12  C13  124.46  3.000
 WLV  H9   C14  C15  120.14  3.000
 WLV  H9   C14  C13  118.83  3.000
 WLV  C15  C14  C13  121.03  3.000
 WLV  H10  C16  C17  119.26  3.000
 WLV  H10  C16  C15  120.10  3.000
 WLV  C17  C16  C15  120.64  3.000
 WLV  H11  C18  C06  121.18  3.000
 WLV  H11  C18  C02  120.33  3.000
 WLV  C06  C18  C02  118.48  3.000
 WLV  H12  N07  C08  115.65  3.000
 WLV  H12  N07  C06  117.19  3.000
 WLV  C08  N07  C06  126.66  3.000
 WLV  C12  O11  C10  118.23  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
 WLV  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 WLV  CONST_02  C16  C17  C12  C13     0.00   0.0  0
 WLV  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 WLV  CONST_04  C12  C17  C16  C15     0.00   0.0  0
 WLV  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 WLV  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 WLV  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 WLV  CONST_08  C05  C06  C18  C02     0.00   0.0  0
 WLV  CONST_09  C06  C18  C02  C03     0.00   0.0  0
 WLV  CONST_10  C06  C05  C04  C03     0.00   0.0  0
 WLV  CONST_11  C18  C02  C03  C04     0.00   0.0  0
 WLV  CONST_12  C18  C06  C05  C04     0.00   0.0  0
 WLV  CONST_13  N07  C06  C18  C02   180.00   0.0  0
 WLV  CONST_14  F01  C02  C03  C04   180.00   0.0  0
 WLV  CONST_15  N07  C06  C05  C04   180.00   0.0  0
 WLV  CONST_16  F01  C02  C18  C06   180.00   0.0  0
 WLV  CONST_17  O11  C12  C13  C14   180.00   0.0  0
 WLV  CONST_18  O11  C12  C17  C16   180.00   0.0  0
 WLV  CONST_19  H4   C15  C14  C13   180.00   0.0  0
 WLV  CONST_20  H5   C17  C12  C13   180.00   0.0  0
 WLV  CONST_21  H3   C13  C14  C15   180.00   0.0  0
 WLV  CONST_22  H7   C04  C03  C02   180.00   0.0  0
 WLV  CONST_23  H11  C18  C02  C03   180.00   0.0  0
 WLV  CONST_24  H8   C05  C04  C03   180.00   0.0  0
 WLV  CONST_25  H6   C03  C04  C05   180.00   0.0  0
 WLV  CONST_26  H9   C14  C13  C12   180.00   0.0  0
 WLV  CONST_27  H10  C16  C17  C12   180.00   0.0  0
 WLV  CONST_31  C06  N07  C08  C10     0.00   0.0  0
 WLV  CONST_32  O09  C08  N07  C06   180.00   0.0  0
 WLV  Var_01    C13  C12  O11  C10    -1.55  30.0  2
 WLV  Var_02    H1   C10  O11  C12   -57.28  30.0  2
 WLV  Var_03    O11  C10  C08  N07  -169.01  30.0  1

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
 WLV  plan-1  C13  0.020
 WLV  plan-1  C15  0.020
 WLV  plan-1  C17  0.020
 WLV  plan-1  C12  0.020
 WLV  plan-1  C14  0.020
 WLV  plan-1  C16  0.020
 WLV  plan-1  O11  0.020
 WLV  plan-1  H3   0.020
 WLV  plan-1  H4   0.020
 WLV  plan-1  H5   0.020
 WLV  plan-1  H9   0.020
 WLV  plan-1  H10  0.020
 WLV  plan-2  C02  0.020
 WLV  plan-2  C03  0.020
 WLV  plan-2  C04  0.020
 WLV  plan-2  C05  0.020
 WLV  plan-2  C06  0.020
 WLV  plan-2  C18  0.020
 WLV  plan-2  N07  0.020
 WLV  plan-2  H6   0.020
 WLV  plan-2  H7   0.020
 WLV  plan-2  H8   0.020
 WLV  plan-2  H11  0.020
 WLV  plan-2  F01  0.020
 WLV  plan-3  C10  0.020
 WLV  plan-3  C06  0.020
 WLV  plan-3  C08  0.020
 WLV  plan-3  N07  0.020
 WLV  plan-3  O09  0.020
 WLV  plan-3  H12  0.020

