# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:03:16 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)c2cccc(F)c2)cc1O
#
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
 LKU  LKU  "3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide"
  ligand  30  18  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LKU
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
 LKU  N1   N  NH1   0  -0.757  86.3067  -4.7094  85.1763
 LKU  C4   C  CR16  0  -0.366  84.7913  -3.6980  83.6461
 LKU  C5   C  CR6   0   0.379  86.0305  -4.3017  83.8660
 LKU  C6   C  C     0   0.524  87.3846  -5.3722  85.6613
 LKU  C7   C  CR6   0  -0.021  87.3868  -5.5619  87.1465
 LKU  C8   C  CR16  0  -0.276  88.0071  -6.6958  87.6643
 LKU  C10  C  CR16  0  -0.404  87.5106  -5.9644  89.9072
 LKU  C13  C  CR16  0  -0.412  86.9144  -4.4468  82.8010
 LKU  C1   C  CH3   0  -0.766  84.9360  -2.9009  79.9268
 LKU  C2   C  CR6   0  -0.029  85.3177  -3.3858  81.2951
 LKU  C3   C  CR16  0  -0.280  84.4574  -3.2557  82.3794
 LKU  O1   O  O     0  -0.451  88.2943  -5.8041  84.9760
 LKU  C9   C  CR16  0  -0.225  88.0549  -6.8968  89.0347
 LKU  C11  C  CR6   0   0.550  86.9149  -4.8393  89.3725
 LKU  F1   F  F     0  -0.310  86.4014  -3.9202  90.2027
 LKU  C12  C  CR16  0  -0.457  86.8377  -4.6177  88.0118
 LKU  C14  C  CR6   0   0.342  86.5557  -3.9896  81.5353
 LKU  O2   O  OH1   0  -0.625  87.4724  -4.1672  80.5605
 LKU  H6   H  HNH1  0   0.424  85.5676  -4.5127  85.8343
 LKU  H5   H  HCR6  0   0.263  84.0902  -3.5730  84.4626
 LKU  H7   H  HCR6  0   0.267  88.4433  -7.4267  86.9974
 LKU  H9   H  HCR6  0   0.287  87.5523  -6.1081  90.9789
 LKU  H11  H  HCR6  0   0.283  87.8812  -4.9066  82.9291
 LKU  H1   H  HCH3  0   0.250  85.6041  -2.1157  79.5629
 LKU  H2   H  HCH3  0   0.249  84.9451  -3.7049  79.1860
 LKU  H3   H  HCH3  0   0.265  83.9300  -2.4852  79.9344
 LKU  H4   H  HCR6  0   0.254  83.4902  -2.7921  82.2261
 LKU  H8   H  HCR6  0   0.275  88.5249  -7.7861  89.4325
 LKU  H10  H  HCR6  0   0.286  86.3840  -3.7025  87.6515
 LKU  H12  H  HOH1  0   0.480  87.1692  -3.7972  79.7244

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
 LKU  C1   C2   single    1.501  0.020  1.501
 LKU  C2   C3   aromatic  1.390  0.020  1.390
 LKU  C3   C4   aromatic  1.383  0.020  1.383
 LKU  C4   C5   aromatic  1.396  0.020  1.396
 LKU  C5   N1   single    1.400  0.020  1.400
 LKU  N1   C6   single    1.355  0.020  1.355
 LKU  C6   O1   double    1.218  0.020  1.218
 LKU  C6   C7   single    1.497  0.020  1.497
 LKU  C7   C8   aromatic  1.392  0.020  1.392
 LKU  C8   C9   aromatic  1.386  0.020  1.386
 LKU  C9   C10  aromatic  1.388  0.020  1.388
 LKU  C10  C11  aromatic  1.381  0.020  1.381
 LKU  C11  F1   single    1.341  0.020  1.341
 LKU  C11  C12  aromatic  1.381  0.020  1.381
 LKU  C5   C13  aromatic  1.392  0.020  1.392
 LKU  C13  C14  aromatic  1.393  0.020  1.393
 LKU  C14  O2   single    1.350  0.020  1.350
 LKU  C2   C14  aromatic  1.398  0.020  1.398
 LKU  C7   C12  aromatic  1.393  0.020  1.393
 LKU  N1   H6   single    0.860  0.020  1.020
 LKU  C4   H5   single    0.930  0.020  1.080
 LKU  C8   H7   single    0.930  0.020  1.080
 LKU  C10  H9   single    0.930  0.020  1.080
 LKU  C13  H11  single    0.930  0.020  1.080
 LKU  C1   H1   single    0.970  0.020  1.090
 LKU  C1   H2   single    0.970  0.020  1.090
 LKU  C1   H3   single    0.970  0.020  1.090
 LKU  C3   H4   single    0.930  0.020  1.080
 LKU  C9   H8   single    0.930  0.020  1.080
 LKU  C12  H10  single    0.930  0.020  1.080
 LKU  O2   H12  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
 LKU  H6   N1   C6   116.40  3.000
 LKU  H6   N1   C5   114.15  3.000
 LKU  C6   N1   C5   129.37  3.000
 LKU  H5   C4   C3   119.82  3.000
 LKU  H5   C4   C5   120.38  3.000
 LKU  C3   C4   C5   119.80  3.000
 LKU  C13  C5   C4   119.24  3.000
 LKU  C13  C5   N1   124.11  3.000
 LKU  C4   C5   N1   116.65  3.000
 LKU  O1   C6   C7   120.80  3.000
 LKU  C7   C6   N1   114.71  3.000
 LKU  O1   C6   N1   124.48  3.000
 LKU  C12  C7   C8   119.77  3.000
 LKU  C12  C7   C6   121.98  3.000
 LKU  C8   C7   C6   118.20  3.000
 LKU  H7   C8   C9   119.86  3.000
 LKU  H7   C8   C7   120.06  3.000
 LKU  C9   C8   C7   120.08  3.000
 LKU  H9   C10  C11  120.55  3.000
 LKU  H9   C10  C9   121.21  3.000
 LKU  C11  C10  C9   118.23  3.000
 LKU  H11  C13  C14  118.62  3.000
 LKU  H11  C13  C5   121.53  3.000
 LKU  C14  C13  C5   119.85  3.000
 LKU  H3   C1   H2   107.06  3.000
 LKU  H3   C1   H1   107.02  3.000
 LKU  H2   C1   H1   107.31  3.000
 LKU  H3   C1   C2   110.62  3.000
 LKU  H2   C1   C2   112.21  3.000
 LKU  H1   C1   C2   112.33  3.000
 LKU  C14  C2   C3   117.03  3.000
 LKU  C14  C2   C1   121.42  3.000
 LKU  C3   C2   C1   121.56  3.000
 LKU  H4   C3   C2   118.83  3.000
 LKU  H4   C3   C4   118.82  3.000
 LKU  C2   C3   C4   122.36  3.000
 LKU  H8   C9   C10  119.44  3.000
 LKU  H8   C9   C8   119.86  3.000
 LKU  C10  C9   C8   120.71  3.000
 LKU  C12  C11  F1   118.61  3.000
 LKU  C12  C11  C10  122.44  3.000
 LKU  F1   C11  C10  118.95  3.000
 LKU  H10  C12  C11  119.13  3.000
 LKU  H10  C12  C7   122.08  3.000
 LKU  C11  C12  C7   118.76  3.000
 LKU  O2   C14  C2   122.28  3.000
 LKU  C2   C14  C13  121.73  3.000
 LKU  O2   C14  C13  115.99  3.000
 LKU  H12  O2   C14  111.25  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
 LKU  CONST_01  C14  C2   C3   C4      0.00   0.0  0
 LKU  CONST_02  C14  C13  C5   C4      0.00   0.0  0
 LKU  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 LKU  CONST_04  C2   C14  C13  C5      0.00   0.0  0
 LKU  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 LKU  CONST_06  C10  C11  C12  C7      0.00   0.0  0
 LKU  CONST_07  C11  C12  C7   C8      0.00   0.0  0
 LKU  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 LKU  CONST_09  C3   C4   C5   C13     0.00   0.0  0
 LKU  CONST_10  C3   C2   C14  C13     0.00   0.0  0
 LKU  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 LKU  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 LKU  CONST_13  C3   C4   C5   N1    180.00   0.0  0
 LKU  CONST_14  C14  C13  C5   N1    180.00   0.0  0
 LKU  CONST_15  C1   C2   C3   C4    180.00   0.0  0
 LKU  CONST_16  O2   C14  C13  C5    180.00   0.0  0
 LKU  CONST_17  C9   C8   C7   C6    180.00   0.0  0
 LKU  CONST_18  C11  C12  C7   C6    180.00   0.0  0
 LKU  CONST_19  F1   C11  C12  C7    180.00   0.0  0
 LKU  CONST_20  C1   C2   C14  C13   180.00   0.0  0
 LKU  CONST_21  O2   C14  C2   C3    180.00   0.0  0
 LKU  CONST_22  F1   C11  C10  C9    180.00   0.0  0
 LKU  CONST_23  H11  C13  C5   C4    180.00   0.0  0
 LKU  CONST_24  H4   C3   C4   C5    180.00   0.0  0
 LKU  CONST_25  H8   C9   C8   C7    180.00   0.0  0
 LKU  CONST_26  H10  C12  C7   C8    180.00   0.0  0
 LKU  CONST_27  H9   C10  C9   C8    180.00   0.0  0
 LKU  CONST_28  H7   C8   C9   C10   180.00   0.0  0
 LKU  CONST_29  H10  C12  C11  C10   180.00   0.0  0
 LKU  CONST_30  H5   C4   C5   C13   180.00   0.0  0
 LKU  CONST_31  H5   C4   C3   C2    180.00   0.0  0
 LKU  CONST_32  H11  C13  C14  C2    180.00   0.0  0
 LKU  CONST_33  H8   C9   C10  C11   180.00   0.0  0
 LKU  CONST_34  H9   C10  C11  C12   180.00   0.0  0
 LKU  CONST_35  H7   C8   C7   C12   180.00   0.0  0
 LKU  CONST_36  H4   C3   C2   C14   180.00   0.0  0
 LKU  CONST_37  C7   C6   N1   C5    180.00   0.0  0
 LKU  CONST_38  C6   N1   C5   C4    180.00   0.0  0
 LKU  CONST_39  C13  C5   N1   C6      0.00   0.0  0
 LKU  CONST_40  H6   N1   C5   C4      0.00   0.0  0
 LKU  CONST_41  H6   N1   C5   C13   180.00   0.0  0
 LKU  CONST_42  O1   C6   N1   C5      0.00   0.0  0
 LKU  CONST_43  H6   N1   C6   C7      0.00   0.0  0
 LKU  CONST_44  H6   N1   C6   O1    180.00   0.0  0
 LKU  Var_01    C8   C7   C6   N1    149.28  30.0  2
 LKU  Var_02    C12  C7   C6   N1    -33.30  30.0  2
 LKU  Var_03    O1   C6   C7   C8    -30.19  30.0  2
 LKU  Var_04    C12  C7   C6   O1    147.24  30.0  2
 LKU  Var_05    H1   C1   C2   C3    118.14  30.0  2
 LKU  Var_06    H2   C1   C2   C3   -120.86  30.0  2
 LKU  Var_07    H3   C1   C2   C3     -1.38  30.0  2
 LKU  Var_08    H1   C1   C2   C14   -61.89  30.0  2
 LKU  Var_09    H2   C1   C2   C14    59.11  30.0  2
 LKU  Var_10    H3   C1   C2   C14   178.59  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
 LKU  plan-1  C6   0.020
 LKU  plan-1  C7   0.020
 LKU  plan-1  C8   0.020
 LKU  plan-1  C10  0.020
 LKU  plan-1  C9   0.020
 LKU  plan-1  C11  0.020
 LKU  plan-1  F1   0.020
 LKU  plan-1  C12  0.020
 LKU  plan-1  H7   0.020
 LKU  plan-1  H9   0.020
 LKU  plan-1  H8   0.020
 LKU  plan-1  H10  0.020
 LKU  plan-2  N1   0.020
 LKU  plan-2  C4   0.020
 LKU  plan-2  C5   0.020
 LKU  plan-2  C13  0.020
 LKU  plan-2  C1   0.020
 LKU  plan-2  C2   0.020
 LKU  plan-2  C3   0.020
 LKU  plan-2  C14  0.020
 LKU  plan-2  O2   0.020
 LKU  plan-2  H5   0.020
 LKU  plan-2  H11  0.020
 LKU  plan-2  H4   0.020
 LKU  plan-3  N1   0.020
 LKU  plan-3  C5   0.020
 LKU  plan-3  C6   0.020
 LKU  plan-3  C7   0.020
 LKU  plan-3  O1   0.020
 LKU  plan-3  H6   0.020

