# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:53:16 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-(4-hydroxyphenyl)butan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CCc1ccc(O)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
 BKZ  BKZ  4-(4-hydroxyphenyl)butan-2-one  ligand  24  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BKZ
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
 BKZ  C01  C  CH3   0  -0.768  -4.3285  -0.0584  -1.3294
 BKZ  C02  C  C     0   0.401  -3.4219  -0.0045  -0.1252
 BKZ  C04  C  CH2   0  -0.568  -1.9454  -0.0340  -0.4069
 BKZ  C05  C  CH2   0  -0.503  -1.0506   0.0299   0.8239
 BKZ  C06  C  CR6   0   0.104   0.4055  -0.0128   0.4494
 BKZ  C07  C  CR16  0  -0.296   1.0761  -1.2251   0.3008
 BKZ  C08  C  CR16  0  -0.323   2.4072  -1.2785  -0.0818
 BKZ  C09  C  CR6   0   0.335   3.1068  -0.0997  -0.3282
 BKZ  C11  C  CR16  0  -0.369   2.4545   1.1212  -0.1844
 BKZ  C12  C  CR16  0  -0.297   1.1209   1.1536   0.1990
 BKZ  O03  O  O     0  -0.412  -3.8691   0.0551   0.9991
 BKZ  O10  O  OH1   0  -0.636   4.4031  -0.1972  -0.6945
 BKZ  H1   H  HCH3  0   0.250  -3.7780  -0.0588  -2.2680
 BKZ  H2   H  HCH3  0   0.271  -4.9400  -0.9611  -1.2873
 BKZ  H3   H  HCH2  0   0.277  -1.7431  -0.9381  -0.9935
 BKZ  H4   H  HCH2  0   0.277  -1.7270   0.7914  -1.0947
 BKZ  H5   H  HCH2  0   0.246  -1.2622   0.9448   1.3810
 BKZ  H6   H  HCH2  0   0.246  -1.2848  -0.8019   1.4918
 BKZ  H7   H  HCR6  0   0.247   0.5508  -2.1539   0.4925
 BKZ  H8   H  HCR6  0   0.259   2.9071  -2.2334  -0.1897
 BKZ  H9   H  HCR6  0   0.267   2.9837   2.0499  -0.3679
 BKZ  H10  H  HCR6  0   0.249   0.6336   2.1154   0.3115
 BKZ  H11  H  HOH1  0   0.472   4.7743   0.6789  -0.8453
 BKZ  H12  H  HCH3  0   0.269  -5.0074   0.7949  -1.3217

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
 BKZ  C01  C02  single    1.508  0.020  1.508
 BKZ  O03  C02  double    1.211  0.020  1.211
 BKZ  C02  C04  single    1.503  0.020  1.503
 BKZ  C04  C05  single    1.523  0.020  1.523
 BKZ  C05  C06  single    1.504  0.020  1.504
 BKZ  C07  C06  aromatic  1.393  0.020  1.393
 BKZ  C07  C08  aromatic  1.386  0.020  1.386
 BKZ  C06  C12  aromatic  1.391  0.020  1.391
 BKZ  C08  C09  aromatic  1.393  0.020  1.393
 BKZ  C12  C11  aromatic  1.388  0.020  1.388
 BKZ  C09  C11  aromatic  1.392  0.020  1.392
 BKZ  C09  O10  single    1.351  0.020  1.351
 BKZ  C01  H1   single    0.970  0.020  1.090
 BKZ  C01  H2   single    0.970  0.020  1.090
 BKZ  C04  H3   single    0.970  0.020  1.090
 BKZ  C04  H4   single    0.970  0.020  1.090
 BKZ  C05  H5   single    0.970  0.020  1.090
 BKZ  C05  H6   single    0.970  0.020  1.090
 BKZ  C07  H7   single    0.930  0.020  1.080
 BKZ  C08  H8   single    0.930  0.020  1.080
 BKZ  C11  H9   single    0.930  0.020  1.080
 BKZ  C12  H10  single    0.930  0.020  1.080
 BKZ  O10  H11  single    0.850  0.020  0.980
 BKZ  C01  H12  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
 BKZ  H12  C01  H2   107.35  3.000
 BKZ  H12  C01  H1   108.75  3.000
 BKZ  H2   C01  H1   108.45  3.000
 BKZ  H12  C01  C02  109.91  3.000
 BKZ  H2   C01  C02  109.61  3.000
 BKZ  H1   C01  C02  112.62  3.000
 BKZ  O03  C02  C04  122.51  3.000
 BKZ  C04  C02  C01  116.10  3.000
 BKZ  O03  C02  C01  121.39  3.000
 BKZ  H4   C04  H3   104.38  3.000
 BKZ  H4   C04  C05  110.99  3.000
 BKZ  H3   C04  C05  111.01  3.000
 BKZ  H4   C04  C02  107.37  3.000
 BKZ  H3   C04  C02  107.32  3.000
 BKZ  C05  C04  C02  115.13  3.000
 BKZ  H6   C05  H5   106.54  3.000
 BKZ  H6   C05  C06  109.77  3.000
 BKZ  H5   C05  C06  109.79  3.000
 BKZ  H6   C05  C04  109.65  3.000
 BKZ  H5   C05  C04  109.49  3.000
 BKZ  C06  C05  C04  111.49  3.000
 BKZ  C12  C06  C07  117.57  3.000
 BKZ  C12  C06  C05  121.26  3.000
 BKZ  C07  C06  C05  121.15  3.000
 BKZ  H7   C07  C08  118.76  3.000
 BKZ  H7   C07  C06  119.56  3.000
 BKZ  C08  C07  C06  121.68  3.000
 BKZ  H8   C08  C09  119.78  3.000
 BKZ  H8   C08  C07  120.31  3.000
 BKZ  C09  C08  C07  119.91  3.000
 BKZ  O10  C09  C11  122.77  3.000
 BKZ  O10  C09  C08  117.97  3.000
 BKZ  C11  C09  C08  119.26  3.000
 BKZ  H9   C11  C12  119.70  3.000
 BKZ  H9   C11  C09  120.34  3.000
 BKZ  C12  C11  C09  119.96  3.000
 BKZ  H10  C12  C11  118.77  3.000
 BKZ  H10  C12  C06  119.60  3.000
 BKZ  C11  C12  C06  121.62  3.000
 BKZ  H11  O10  C09  110.28  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
 BKZ  CONST_01  C09  C08  C07  C06    0.00   0.0  0
 BKZ  CONST_02  C09  C11  C12  C06    0.00   0.0  0
 BKZ  CONST_03  C11  C12  C06  C07    0.00   0.0  0
 BKZ  CONST_04  C11  C09  C08  C07    0.00   0.0  0
 BKZ  CONST_05  C12  C06  C07  C08    0.00   0.0  0
 BKZ  CONST_06  C12  C11  C09  C08    0.00   0.0  0
 BKZ  CONST_07  C08  C07  C06  C05  180.00   0.0  0
 BKZ  CONST_08  C11  C12  C06  C05  180.00   0.0  0
 BKZ  CONST_09  O10  C09  C08  C07  180.00   0.0  0
 BKZ  CONST_10  O10  C09  C11  C12  180.00   0.0  0
 BKZ  CONST_11  H8   C08  C07  C06  180.00   0.0  0
 BKZ  CONST_12  H9   C11  C12  C06  180.00   0.0  0
 BKZ  CONST_13  H10  C12  C06  C07  180.00   0.0  0
 BKZ  CONST_14  H7   C07  C08  C09  180.00   0.0  0
 BKZ  Var_01    C07  C06  C05  C04  -87.88  30.0  2
 BKZ  Var_02    C06  C05  C04  C02  179.67  30.0  3
 BKZ  Var_03    C05  C04  C02  C01  179.65  30.0  3
 BKZ  Var_04    H1   C01  C02  C04   -3.09  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
 BKZ  plan-1  C05  0.020
 BKZ  plan-1  C06  0.020
 BKZ  plan-1  C07  0.020
 BKZ  plan-1  C08  0.020
 BKZ  plan-1  C09  0.020
 BKZ  plan-1  C11  0.020
 BKZ  plan-1  C12  0.020
 BKZ  plan-1  O10  0.020
 BKZ  plan-1  H7   0.020
 BKZ  plan-1  H8   0.020
 BKZ  plan-1  H9   0.020
 BKZ  plan-1  H10  0.020
 BKZ  plan-2  C01  0.020
 BKZ  plan-2  C02  0.020
 BKZ  plan-2  C04  0.020
 BKZ  plan-2  O03  0.020

