# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:57:09 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(=O)c2cc(Cl)c(O)cc2O)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
 FJ4  FJ4  1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone  ligand  33  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJ4
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
 FJ4  C01  C   CR16  0  -0.443   3.6735   1.7478   0.0045
 FJ4  C02  C   CR6   0   0.453   4.3669   0.5480   0.0096
 FJ4  C03  C   CR6   0  -0.184   3.6439  -0.6583   0.0133
 FJ4  C04  C   CR6   0   0.393   2.2829   1.7679   0.0041
 FJ4  C05  C   CR6   0  -0.196   1.5557   0.5541   0.0119
 FJ4  C06  C   CR16  0  -0.238   2.2729  -0.6471   0.0156
 FJ4  C07  C   CH2   0  -0.705  -0.6587  -0.7369   0.0385
 FJ4  C08  C   C     0   0.453   0.0925   0.5756   0.0178
 FJ4  O09  O   O     0  -0.449  -0.5161   1.6407   0.0071
 FJ4  O10  O   OH1   0  -0.619   1.6822   2.9511  -0.0024
 FJ4  O11  O   OH1   0  -0.596   5.6959   0.5939   0.0109
 FJ4  C12  C   CR6   0   0.148  -2.1467  -0.5698   0.0777
 FJ4  C13  C   CR16  0  -0.284  -2.8131  -0.3963   1.2897
 FJ4  C14  C   CR16  0  -0.330  -4.1842  -0.2318   1.3380
 FJ4  C15  C   CR6   0   0.369  -4.9334  -0.2361   0.1592
 FJ4  C16  C   CR16  0  -0.370  -4.2829  -0.4067  -1.0595
 FJ4  C17  C   CR16  0  -0.295  -2.9018  -0.5706  -1.0852
 FJ4  O18  O   O2    0  -0.471  -6.2639  -0.0756   0.2973
 FJ4  C19  C   CH3   0  -0.436  -7.0704  -0.0993  -0.8626
 FJ4  CL   CL  CL    0  -0.107   4.5155  -2.1571   0.0158
 FJ4  H1   H   HCR6  0   0.290   4.2242   2.6801   0.0009
 FJ4  H2   H   HCR6  0   0.301   1.7456  -1.5915   0.0211
 FJ4  H3   H   HCH2  0   0.304  -0.3572  -1.3135  -0.8409
 FJ4  H4   H   HCH2  0   0.302  -0.3125  -1.3143   0.9005
 FJ4  H5   H   HOH1  0   0.480   0.7105   2.7878  -0.0007
 FJ4  H6   H   HOH1  0   0.476   6.0813  -0.2928   0.0235
 FJ4  H7   H   HCR6  0   0.251  -2.2508  -0.3969   2.2163
 FJ4  H8   H   HCR6  0   0.261  -4.6867  -0.1021   2.2886
 FJ4  H9   H   HCR6  0   0.278  -4.8292  -0.4186  -1.9932
 FJ4  H10  H   HCR6  0   0.253  -2.4131  -0.7093  -2.0425
 FJ4  H11  H   HCH3  0   0.259  -8.0969   0.0297  -0.5283
 FJ4  H12  H   HCH3  0   0.228  -6.8219   0.7117  -1.5525
 FJ4  H13  H   HCH3  0   0.228  -6.9931  -1.0504  -1.3965

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
 FJ4  O09  C08  double    1.227  0.020  1.227
 FJ4  C07  C12  single    1.498  0.020  1.498
 FJ4  C07  C08  single    1.512  0.020  1.512
 FJ4  C12  C17  aromatic  1.387  0.020  1.387
 FJ4  C12  C13  aromatic  1.394  0.020  1.394
 FJ4  C17  C16  aromatic  1.391  0.020  1.391
 FJ4  C08  C05  single    1.463  0.020  1.463
 FJ4  C13  C14  aromatic  1.382  0.020  1.382
 FJ4  C16  C15  aromatic  1.392  0.020  1.392
 FJ4  C14  C15  aromatic  1.397  0.020  1.397
 FJ4  C15  O18  single    1.347  0.020  1.347
 FJ4  O18  C19  single    1.413  0.020  1.413
 FJ4  C05  C06  aromatic  1.399  0.020  1.399
 FJ4  C05  C04  aromatic  1.415  0.020  1.415
 FJ4  O10  C04  single    1.327  0.020  1.327
 FJ4  C06  C03  aromatic  1.371  0.020  1.371
 FJ4  C04  C01  aromatic  1.391  0.020  1.391
 FJ4  C03  CL   single    1.734  0.020  1.734
 FJ4  C03  C02  aromatic  1.406  0.020  1.406
 FJ4  C01  C02  aromatic  1.386  0.020  1.386
 FJ4  C02  O11  single    1.330  0.020  1.330
 FJ4  C01  H1   single    0.930  0.020  1.080
 FJ4  C06  H2   single    0.930  0.020  1.080
 FJ4  C07  H3   single    0.970  0.020  1.090
 FJ4  C07  H4   single    0.970  0.020  1.090
 FJ4  O10  H5   single    0.850  0.020  0.980
 FJ4  O11  H6   single    0.850  0.020  0.980
 FJ4  C13  H7   single    0.930  0.020  1.080
 FJ4  C14  H8   single    0.930  0.020  1.080
 FJ4  C16  H9   single    0.930  0.020  1.080
 FJ4  C17  H10  single    0.930  0.020  1.080
 FJ4  C19  H11  single    0.970  0.020  1.090
 FJ4  C19  H12  single    0.970  0.020  1.090
 FJ4  C19  H13  single    0.970  0.020  1.090

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
 FJ4  H1   C01  C04  119.74  3.000
 FJ4  H1   C01  C02  119.40  3.000
 FJ4  C04  C01  C02  120.86  3.000
 FJ4  O11  C02  C03  122.91  3.000
 FJ4  O11  C02  C01  118.05  3.000
 FJ4  C03  C02  C01  119.03  3.000
 FJ4  CL   C03  C06  120.64  3.000
 FJ4  CL   C03  C02  118.88  3.000
 FJ4  C06  C03  C02  120.47  3.000
 FJ4  O10  C04  C05  122.16  3.000
 FJ4  O10  C04  C01  117.75  3.000
 FJ4  C05  C04  C01  120.10  3.000
 FJ4  C08  C05  C06  121.68  3.000
 FJ4  C06  C05  C04  118.24  3.000
 FJ4  C08  C05  C04  120.09  3.000
 FJ4  H2   C06  C05  119.99  3.000
 FJ4  H2   C06  C03  118.71  3.000
 FJ4  C05  C06  C03  121.30  3.000
 FJ4  H4   C07  H3   105.55  3.000
 FJ4  H4   C07  C12  110.65  3.000
 FJ4  H3   C07  C12  110.71  3.000
 FJ4  H4   C07  C08  108.16  3.000
 FJ4  H3   C07  C08  108.03  3.000
 FJ4  C12  C07  C08  113.39  3.000
 FJ4  O09  C08  C07  120.47  3.000
 FJ4  C07  C08  C05  118.95  3.000
 FJ4  O09  C08  C05  120.58  3.000
 FJ4  H5   O10  C04  107.38  3.000
 FJ4  H6   O11  C02  111.51  3.000
 FJ4  C17  C12  C13  117.97  3.000
 FJ4  C13  C12  C07  120.77  3.000
 FJ4  C17  C12  C07  121.26  3.000
 FJ4  H7   C13  C14  119.01  3.000
 FJ4  H7   C13  C12  119.68  3.000
 FJ4  C14  C13  C12  121.30  3.000
 FJ4  H8   C14  C15  119.49  3.000
 FJ4  H8   C14  C13  120.35  3.000
 FJ4  C15  C14  C13  120.16  3.000
 FJ4  O18  C15  C16  124.46  3.000
 FJ4  O18  C15  C14  116.29  3.000
 FJ4  C16  C15  C14  119.25  3.000
 FJ4  H9   C16  C17  118.96  3.000
 FJ4  H9   C16  C15  121.40  3.000
 FJ4  C17  C16  C15  119.65  3.000
 FJ4  H10  C17  C16  118.63  3.000
 FJ4  H10  C17  C12  119.69  3.000
 FJ4  C16  C17  C12  121.68  3.000
 FJ4  C19  O18  C15  118.53  3.000
 FJ4  H13  C19  H12  108.72  3.000
 FJ4  H13  C19  H11  108.67  3.000
 FJ4  H12  C19  H11  108.70  3.000
 FJ4  H13  C19  O18  112.02  3.000
 FJ4  H12  C19  O18  112.08  3.000
 FJ4  H11  C19  O18  106.53  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
 FJ4  CONST_01  C06  C05  C04  C01    0.00   0.0  0
 FJ4  CONST_02  C06  C03  C02  C01    0.00   0.0  0
 FJ4  CONST_03  C05  C06  C03  C02    0.00   0.0  0
 FJ4  CONST_04  C05  C04  C01  C02    0.00   0.0  0
 FJ4  CONST_05  C04  C05  C06  C03    0.00   0.0  0
 FJ4  CONST_06  C04  C01  C02  C03    0.00   0.0  0
 FJ4  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 FJ4  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 FJ4  CONST_09  C16  C17  C12  C13    0.00   0.0  0
 FJ4  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 FJ4  CONST_11  C17  C12  C13  C14    0.00   0.0  0
 FJ4  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 FJ4  CONST_13  C08  C05  C04  C01  180.00   0.0  0
 FJ4  CONST_14  CL   C03  C02  C01  180.00   0.0  0
 FJ4  CONST_15  O10  C04  C01  C02  180.00   0.0  0
 FJ4  CONST_16  C08  C05  C06  C03  180.00   0.0  0
 FJ4  CONST_17  O11  C02  C01  C04  180.00   0.0  0
 FJ4  CONST_18  CL   C03  C06  C05  180.00   0.0  0
 FJ4  CONST_19  O10  C04  C05  C06  180.00   0.0  0
 FJ4  CONST_20  O11  C02  C03  C06  180.00   0.0  0
 FJ4  CONST_21  C16  C17  C12  C07  180.00   0.0  0
 FJ4  CONST_22  C14  C13  C12  C07  180.00   0.0  0
 FJ4  CONST_23  O18  C15  C14  C13  180.00   0.0  0
 FJ4  CONST_24  O18  C15  C16  C17  180.00   0.0  0
 FJ4  CONST_25  H2   C06  C03  C02  180.00   0.0  0
 FJ4  CONST_26  H1   C01  C02  C03  180.00   0.0  0
 FJ4  CONST_27  H9   C16  C17  C12  180.00   0.0  0
 FJ4  CONST_28  H8   C14  C13  C12  180.00   0.0  0
 FJ4  CONST_29  H10  C17  C12  C13  180.00   0.0  0
 FJ4  CONST_30  H7   C13  C14  C15  180.00   0.0  0
 FJ4  Var_01    O09  C08  C05  C04    0.49  30.0  2
 FJ4  Var_02    C12  C07  C08  C05  178.54  30.0  1
 FJ4  Var_03    C17  C12  C07  C08   93.91  30.0  2
 FJ4  Var_04    H11  C19  O18  C15  179.08  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
 FJ4  plan-1  C01  0.020
 FJ4  plan-1  C02  0.020
 FJ4  plan-1  C03  0.020
 FJ4  plan-1  C04  0.020
 FJ4  plan-1  C05  0.020
 FJ4  plan-1  C06  0.020
 FJ4  plan-1  C08  0.020
 FJ4  plan-1  O10  0.020
 FJ4  plan-1  O11  0.020
 FJ4  plan-1  CL   0.020
 FJ4  plan-1  H1   0.020
 FJ4  plan-1  H2   0.020
 FJ4  plan-2  C07  0.020
 FJ4  plan-2  C12  0.020
 FJ4  plan-2  C13  0.020
 FJ4  plan-2  C14  0.020
 FJ4  plan-2  C15  0.020
 FJ4  plan-2  C16  0.020
 FJ4  plan-2  C17  0.020
 FJ4  plan-2  O18  0.020
 FJ4  plan-2  H7   0.020
 FJ4  plan-2  H8   0.020
 FJ4  plan-2  H9   0.020
 FJ4  plan-2  H10  0.020
 FJ4  plan-3  C05  0.020
 FJ4  plan-3  C07  0.020
 FJ4  plan-3  C08  0.020
 FJ4  plan-3  O09  0.020

