# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:51:42 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@](O)(Cn1ccnc1)c2ccc(Cl)cc2Cl
#
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
 PFZ  PFZ  (2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol  ligand  44  22  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PFZ
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
 PFZ  C1    C   CT    0   0.171  -0.3952   0.4626   0.4719
 PFZ  O2    O   OH1   0  -0.655  -1.0000   1.7256   0.6301
 PFZ  C3    C   CR6   0   0.211   0.3209   0.3918  -0.8860
 PFZ  C4    C   CH2   0  -0.458   0.5936   0.2288   1.6288
 PFZ  C5    C   CH2   0  -0.321  -1.5709  -0.5285   0.5184
 PFZ  C6    C   CH2   0  -0.432  -0.0393   0.2164   3.0180
 PFZ  C7    C   CH2   0  -0.413   1.0089   0.2095   4.1238
 PFZ  C8    C   CH2   0  -0.407   0.3935   0.1796   5.5171
 PFZ  C9    C   CH2   0  -0.419   1.4267   0.1774   6.6366
 PFZ  C10   C   CH3   0  -0.661   0.7940   0.1557   8.0213
 PFZ  N11   N   NR5   0  -0.399  -2.4430  -0.4116  -0.6281
 PFZ  C12   C   CR16  0  -0.329   0.3186   1.5197  -1.7063
 PFZ  C13   C   CR16  0  -0.179   0.9400   1.5583  -2.9429
 PFZ  C14   C   CR6   0  -0.066   1.5905   0.4274  -3.3985
 PFZ  C15   C   CR16  0  -0.140   1.6122  -0.7239  -2.6342
 PFZ  C16   C   CR6   0  -0.133   0.9808  -0.7285  -1.3984
 PFZ  C17   C   CR15  0  -0.095  -2.4071  -1.1740  -1.7635
 PFZ  C18   C   CR15  0  -0.223  -3.3684  -0.6585  -2.5826
 PFZ  N19   N   N     0  -0.459  -3.9867   0.3995  -1.9767
 PFZ  C20   C   CR15  0   0.106  -3.4041   0.5205  -0.8120
 PFZ  CL21  CL  CL    0  -0.111   1.0337  -2.2541  -0.5622
 PFZ  CL22  CL  CL    0  -0.116   2.3768   0.4380  -4.9382
 PFZ  HO2   H   HOH1  0   0.459  -0.3270   2.3746   0.8655
 PFZ  H41   H   HCH2  0   0.242   1.3426   1.0287   1.5763
 PFZ  H42   H   HCH2  0   0.241   1.1483  -0.6984   1.4868
 PFZ  H51   H   HCH2  0   0.275  -1.2186  -1.5544   0.5801
 PFZ  H52   H   HCH2  0   0.291  -2.1587  -0.3379   1.4160
 PFZ  H61   H   HCH2  0   0.226  -0.6754  -0.6667   3.1309
 PFZ  H62   H   HCH2  0   0.222  -0.6923   1.0838   3.1459
 PFZ  H71   H   HCH2  0   0.212   1.6472   1.0945   4.0255
 PFZ  H72   H   HCH2  0   0.211   1.6694  -0.6557   3.9984
 PFZ  H81   H   HCH2  0   0.208  -0.2457  -0.7054   5.6128
 PFZ  H82   H   HCH2  0   0.207  -0.2699   1.0433   5.6380
 PFZ  H91   H   HCH2  0   0.210   2.0674   1.0594   6.5394
 PFZ  H92   H   HCH2  0   0.211   2.0854  -0.6887   6.5198
 PFZ  H101  H   HCH3  0   0.226   1.5482   0.1394   8.8087
 PFZ  H102  H   HCH3  0   0.215   0.1671   1.0353   8.1809
 PFZ  H103  H   HCH3  0   0.215   0.1612  -0.7247   8.1510
 PFZ  H12   H   HCR6  0   0.269  -0.1991   2.4085  -1.3790
 PFZ  H13   H   HCR6  0   0.284   0.9103   2.4603  -3.5381
 PFZ  H15   H   HCR6  0   0.302   2.1103  -1.6139  -2.9928
 PFZ  H17   H   HCR5  0   0.281  -1.7271  -2.0014  -1.8796
 PFZ  H18   H   HCR5  0   0.248  -3.6488  -0.9979  -3.5678
 PFZ  H20   H   HCR5  0   0.275  -3.6430   1.2534  -0.0570

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
 PFZ  C1   O2    single    1.409  0.020  1.409
 PFZ  C1   C3    single    1.537  0.020  1.537
 PFZ  C1   C4    single    1.540  0.020  1.540
 PFZ  C1   C5    single    1.538  0.020  1.538
 PFZ  O2   HO2   single    0.850  0.020  0.980
 PFZ  C3   C12   aromatic  1.395  0.020  1.395
 PFZ  C3   C16   aromatic  1.397  0.020  1.397
 PFZ  C4   C6    single    1.527  0.020  1.527
 PFZ  C4   H41   single    0.970  0.020  1.090
 PFZ  C4   H42   single    0.970  0.020  1.090
 PFZ  C5   N11   single    1.445  0.020  1.445
 PFZ  C5   H51   single    0.970  0.020  1.090
 PFZ  C5   H52   single    0.970  0.020  1.090
 PFZ  C6   C7    single    1.524  0.020  1.524
 PFZ  C6   H61   single    0.970  0.020  1.090
 PFZ  C6   H62   single    0.970  0.020  1.090
 PFZ  C7   C8    single    1.523  0.020  1.523
 PFZ  C7   H71   single    0.970  0.020  1.090
 PFZ  C7   H72   single    0.970  0.020  1.090
 PFZ  C8   C9    single    1.523  0.020  1.523
 PFZ  C8   H81   single    0.970  0.020  1.090
 PFZ  C8   H82   single    0.970  0.020  1.090
 PFZ  C9   C10   single    1.523  0.020  1.523
 PFZ  C9   H91   single    0.970  0.020  1.090
 PFZ  C9   H92   single    0.970  0.020  1.090
 PFZ  C10  H101  single    0.970  0.020  1.090
 PFZ  C10  H102  single    0.970  0.020  1.090
 PFZ  C10  H103  single    0.970  0.020  1.090
 PFZ  N11  C17   aromatic  1.368  0.020  1.368
 PFZ  N11  C20   aromatic  1.351  0.020  1.351
 PFZ  C12  C13   aromatic  1.384  0.020  1.384
 PFZ  C12  H12   single    0.930  0.020  1.080
 PFZ  C13  C14   aromatic  1.382  0.020  1.382
 PFZ  C13  H13   single    0.930  0.020  1.080
 PFZ  C14  C15   aromatic  1.382  0.020  1.382
 PFZ  C14  CL22  single    1.729  0.020  1.729
 PFZ  C15  C16   aromatic  1.388  0.020  1.388
 PFZ  C15  H15   single    0.930  0.020  1.080
 PFZ  C16  CL21  single    1.740  0.020  1.740
 PFZ  C17  C18   aromatic  1.364  0.020  1.364
 PFZ  C17  H17   single    0.930  0.020  1.080
 PFZ  C18  N19   aromatic  1.367  0.020  1.367
 PFZ  C18  H18   single    0.930  0.020  1.080
 PFZ  N19  C20   aromatic  1.308  0.020  1.308
 PFZ  C20  H20   single    0.930  0.020  1.080

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
 PFZ  C5    C1   C4    111.73  3.000
 PFZ  C5    C1   C3    110.68  3.000
 PFZ  C4    C1   C3    110.95  3.000
 PFZ  C5    C1   O2    104.24  3.000
 PFZ  C4    C1   O2    109.11  3.000
 PFZ  C3    C1   O2    109.90  3.000
 PFZ  HO2   O2   C1    109.34  3.000
 PFZ  C16   C3   C12   115.68  3.000
 PFZ  C16   C3   C1    125.52  3.000
 PFZ  C12   C3   C1    118.80  3.000
 PFZ  H42   C4   H41   105.46  3.000
 PFZ  H42   C4   C6    108.82  3.000
 PFZ  H41   C4   C6    109.42  3.000
 PFZ  H42   C4   C1    110.99  3.000
 PFZ  H41   C4   C1    106.97  3.000
 PFZ  C6    C4   C1    114.75  3.000
 PFZ  H52   C5   H51   107.05  3.000
 PFZ  H52   C5   N11   108.28  3.000
 PFZ  H51   C5   N11   108.49  3.000
 PFZ  H52   C5   C1    108.93  3.000
 PFZ  H51   C5   C1    111.24  3.000
 PFZ  N11   C5   C1    112.65  3.000
 PFZ  H62   C6   H61   106.32  3.000
 PFZ  H62   C6   C7    109.24  3.000
 PFZ  H61   C6   C7    108.75  3.000
 PFZ  H62   C6   C4    110.34  3.000
 PFZ  H61   C6   C4    109.97  3.000
 PFZ  C7    C6   C4    112.04  3.000
 PFZ  H72   C7   H71   106.04  3.000
 PFZ  H72   C7   C8    109.44  3.000
 PFZ  H71   C7   C8    109.47  3.000
 PFZ  H72   C7   C6    109.58  3.000
 PFZ  H71   C7   C6    109.39  3.000
 PFZ  C8    C7   C6    112.70  3.000
 PFZ  H82   C8   H81   105.89  3.000
 PFZ  H82   C8   C9    109.31  3.000
 PFZ  H81   C8   C9    109.29  3.000
 PFZ  H82   C8   C7    109.27  3.000
 PFZ  H81   C8   C7    109.35  3.000
 PFZ  C9    C8   C7    113.46  3.000
 PFZ  H92   C9   H91   106.02  3.000
 PFZ  H92   C9   C10   109.62  3.000
 PFZ  H91   C9   C10   109.60  3.000
 PFZ  H92   C9   C8    109.33  3.000
 PFZ  H91   C9   C8    109.31  3.000
 PFZ  C10   C9   C8    112.74  3.000
 PFZ  H103  C10  H102  107.42  3.000
 PFZ  H103  C10  H101  107.64  3.000
 PFZ  H102  C10  H101  107.67  3.000
 PFZ  H103  C10  C9    111.12  3.000
 PFZ  H102  C10  C9    111.10  3.000
 PFZ  H101  C10  C9    111.68  3.000
 PFZ  C20   N11  C17   106.86  3.000
 PFZ  C20   N11  C5    126.37  3.000
 PFZ  C17   N11  C5    126.69  3.000
 PFZ  H12   C12  C13   117.59  3.000
 PFZ  H12   C12  C3    119.23  3.000
 PFZ  C13   C12  C3    123.17  3.000
 PFZ  H13   C13  C14   120.95  3.000
 PFZ  H13   C13  C12   120.18  3.000
 PFZ  C14   C13  C12   118.88  3.000
 PFZ  CL22  C14  C15   119.37  3.000
 PFZ  CL22  C14  C13   120.18  3.000
 PFZ  C15   C14  C13   120.45  3.000
 PFZ  H15   C15  C16   120.15  3.000
 PFZ  H15   C15  C14   120.64  3.000
 PFZ  C16   C15  C14   119.21  3.000
 PFZ  CL21  C16  C15   114.64  3.000
 PFZ  CL21  C16  C3    122.74  3.000
 PFZ  C15   C16  C3    122.59  3.000
 PFZ  H17   C17  C18   132.09  3.000
 PFZ  H17   C17  N11   122.28  3.000
 PFZ  C18   C17  N11   105.62  3.000
 PFZ  H18   C18  N19   122.04  3.000
 PFZ  H18   C18  C17   127.77  3.000
 PFZ  N19   C18  C17   110.18  3.000
 PFZ  C20   N19  C18   105.35  3.000
 PFZ  H20   C20  N19   125.97  3.000
 PFZ  H20   C20  N11   122.05  3.000
 PFZ  N19   C20  N11   111.98  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
 PFZ  CONST_01  C14   C13  C12  C3      0.00   0.0  0
 PFZ  CONST_02  C14   C15  C16  C3      0.00   0.0  0
 PFZ  CONST_03  N19   C18  C17  N11     0.00   0.0  0
 PFZ  CONST_04  C18   N19  C20  N11     0.00   0.0  0
 PFZ  CONST_05  C15   C16  C3   C12     0.00   0.0  0
 PFZ  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 PFZ  CONST_07  C16   C3   C12  C13     0.00   0.0  0
 PFZ  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 PFZ  CONST_09  N19   C20  N11  C17     0.00   0.0  0
 PFZ  CONST_10  C20   N19  C18  C17     0.00   0.0  0
 PFZ  CONST_11  C20   N11  C17  C18     0.00   0.0  0
 PFZ  CONST_12  C13   C12  C3   C1    180.00   0.0  0
 PFZ  CONST_13  C15   C16  C3   C1    180.00   0.0  0
 PFZ  CONST_14  C18   C17  N11  C5    180.00   0.0  0
 PFZ  CONST_15  N19   C20  N11  C5    180.00   0.0  0
 PFZ  CONST_16  CL21  C16  C3   C12   180.00   0.0  0
 PFZ  CONST_17  CL22  C14  C13  C12   180.00   0.0  0
 PFZ  CONST_18  CL21  C16  C15  C14   180.00   0.0  0
 PFZ  CONST_19  CL22  C14  C15  C16   180.00   0.0  0
 PFZ  CONST_20  H13   C13  C12  C3    180.00   0.0  0
 PFZ  CONST_21  H15   C15  C16  C3    180.00   0.0  0
 PFZ  CONST_22  H18   C18  C17  N11   180.00   0.0  0
 PFZ  CONST_23  H12   C12  C13  C14   180.00   0.0  0
 PFZ  CONST_24  H20   C20  N11  C17   180.00   0.0  0
 PFZ  CONST_25  H17   C17  C18  N19   180.00   0.0  0
 PFZ  Var_01    C17   N11  C5   C1     96.51  30.0  2
 PFZ  Var_02    C7    C6   C4   C1   -170.69  30.0  3
 PFZ  Var_03    C8    C7   C6   C4   -179.29  30.0  3
 PFZ  Var_04    C9    C8   C7   C6   -179.79  30.0  3
 PFZ  Var_05    C10   C9   C8   C7    179.66  30.0  3
 PFZ  Var_06    H101  C10  C9   C8    179.15  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PFZ  chir_01  C1  C3  C4  C5  positiv

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
 PFZ  plan-1  C5    0.020
 PFZ  plan-1  N11   0.020
 PFZ  plan-1  C17   0.020
 PFZ  plan-1  C18   0.020
 PFZ  plan-1  N19   0.020
 PFZ  plan-1  C20   0.020
 PFZ  plan-1  H17   0.020
 PFZ  plan-1  H18   0.020
 PFZ  plan-1  H20   0.020
 PFZ  plan-2  C1    0.020
 PFZ  plan-2  C3    0.020
 PFZ  plan-2  C12   0.020
 PFZ  plan-2  C13   0.020
 PFZ  plan-2  C14   0.020
 PFZ  plan-2  C15   0.020
 PFZ  plan-2  C16   0.020
 PFZ  plan-2  CL21  0.020
 PFZ  plan-2  CL22  0.020
 PFZ  plan-2  H12   0.020
 PFZ  plan-2  H13   0.020
 PFZ  plan-2  H15   0.020

