# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:31:58 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
#
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
 5KG  5KG  4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol  ligand  48  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5KG
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
 5KG  C01  C  CR16  0  -0.279   2.2942   1.1056   0.9747
 5KG  C02  C  CR16  0  -0.371   3.2825   2.0424   1.2321
 5KG  C03  C  CR6   0   0.340   3.6511   2.9549   0.2460
 5KG  O01  O  OH1   0  -0.633   4.6095   3.8853   0.4343
 5KG  C04  C  CR16  0  -0.329   3.0178   2.9104  -0.9931
 5KG  C05  C  CR16  0  -0.284   2.0266   1.9715  -1.2302
 5KG  C06  C  CR6   0   0.020   1.6335   1.0577  -0.2521
 5KG  C07  C  C     0  -0.027   0.5895   0.0327  -0.5062
 5KG  C08  C  CR6   0   0.017   1.0372  -1.3628  -0.2694
 5KG  C09  C  CR16  0  -0.288   0.3640  -2.2196   0.5986
 5KG  C10  C  CR16  0  -0.373   0.8067  -3.5142   0.8315
 5KG  C11  C  CR6   0   0.339   1.9512  -3.9836   0.1945
 5KG  O02  O  OH1   0  -0.633   2.4303  -5.2310   0.3760
 5KG  C12  C  CR16  0  -0.323   2.6488  -3.1366  -0.6654
 5KG  C13  C  CR16  0  -0.279   2.1966  -1.8468  -0.8802
 5KG  C14  C  C     0   0.110  -0.6534   0.3453  -0.9128
 5KG  C15  C  CH2   0  -0.503  -1.1900   1.7481  -0.9809
 5KG  C16  C  CH2   0  -0.406  -2.4040   1.8824  -0.0552
 5KG  C17  C  CH2   0  -0.507  -1.7055  -0.6627  -1.2830
 5KG  C18  C  CH2   0  -0.421  -2.9277  -0.5489  -0.3692
 5KG  C19  C  CH1   0  -0.244  -3.5019   0.8681  -0.3704
 5KG  C20  C  CH2   0  -0.441  -4.6746   1.0303   0.5948
 5KG  C21  C  CH2   0  -0.142  -5.8796   0.1810   0.2358
 5KG  O03  O  OH1   0  -0.677  -6.9419   0.5061   1.1096
 5KG  H1   H  HCR6  0   0.248   2.0304   0.4003   1.7538
 5KG  H2   H  HCR6  0   0.268   3.7676   2.0586   2.2018
 5KG  H3   H  HOH1  0   0.473   4.9702   3.8190   1.3253
 5KG  H4   H  HCR6  0   0.260   3.3075   3.6057  -1.7714
 5KG  H5   H  HCR6  0   0.252   1.5528   1.9455  -2.2040
 5KG  H7   H  HCR6  0   0.255  -0.5203  -1.8710   1.1184
 5KG  H8   H  HCR6  0   0.268   0.2613  -4.1532   1.5172
 5KG  H9   H  HOH1  0   0.473   1.8774  -5.7156   0.9988
 5KG  H10  H  HCR6  0   0.261   3.5451  -3.4911  -1.1595
 5KG  H11  H  HCR6  0   0.246   2.7575  -1.2010  -1.5449
 5KG  H13  H  HCH2  0   0.247  -0.4403   2.4902  -0.7109
 5KG  H14  H  HCH2  0   0.228  -1.5011   1.9698  -2.0085
 5KG  H15  H  HCH2  0   0.214  -2.0738   1.7521   0.9818
 5KG  H16  H  HCH2  0   0.230  -2.8068   2.8964  -0.1289
 5KG  H17  H  HCH2  0   0.235  -2.0271  -0.4482  -2.3103
 5KG  H18  H  HCH2  0   0.248  -1.3220  -1.6820  -1.2836
 5KG  H19  H  HCH2  0   0.234  -3.6836  -1.2705  -0.6886
 5KG  H20  H  HCH2  0   0.215  -2.6457  -0.8223   0.6544
 5KG  H21  H  HCH1  0   0.211  -3.8639   1.0802  -1.3865
 5KG  H22  H  HCH2  0   0.216  -4.3430   0.7895   1.6112
 5KG  H23  H  HCH2  0   0.224  -4.9816   2.0815   0.6037
 5KG  H24  H  HCH2  0   0.186  -6.1532   0.3712  -0.8119
 5KG  H25  H  HCH2  0   0.193  -5.6272  -0.8842   0.3073
 5KG  H26  H  HOH1  0   0.451  -7.6885  -0.0595   0.8939

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
 5KG  C21  O03  single    1.413  0.020  1.413
 5KG  C21  C20  single    1.517  0.020  1.517
 5KG  C19  C16  single    1.528  0.020  1.528
 5KG  C19  C18  single    1.529  0.020  1.529
 5KG  C19  C20  single    1.528  0.020  1.528
 5KG  C15  C16  single    1.533  0.020  1.533
 5KG  C15  C14  single    1.503  0.020  1.503
 5KG  C17  C18  single    1.530  0.020  1.530
 5KG  C17  C14  single    1.503  0.020  1.503
 5KG  C14  C07  double    1.345  0.020  1.345
 5KG  C09  C10  aromatic  1.388  0.020  1.388
 5KG  C09  C08  aromatic  1.393  0.020  1.393
 5KG  C10  C11  aromatic  1.391  0.020  1.391
 5KG  C07  C08  single    1.485  0.020  1.485
 5KG  C07  C06  single    1.485  0.020  1.485
 5KG  C01  C06  aromatic  1.394  0.020  1.394
 5KG  C01  C02  aromatic  1.386  0.020  1.386
 5KG  C08  C13  aromatic  1.397  0.020  1.397
 5KG  C06  C05  aromatic  1.395  0.020  1.395
 5KG  C02  C03  aromatic  1.393  0.020  1.393
 5KG  C11  O02  single    1.349  0.020  1.349
 5KG  C11  C12  aromatic  1.394  0.020  1.394
 5KG  C05  C04  aromatic  1.386  0.020  1.386
 5KG  C03  C04  aromatic  1.392  0.020  1.392
 5KG  C03  O01  single    1.349  0.020  1.349
 5KG  C13  C12  aromatic  1.383  0.020  1.383
 5KG  C01  H1   single    0.930  0.020  1.080
 5KG  C02  H2   single    0.930  0.020  1.080
 5KG  O01  H3   single    0.850  0.020  0.980
 5KG  C04  H4   single    0.930  0.020  1.080
 5KG  C05  H5   single    0.930  0.020  1.080
 5KG  C09  H7   single    0.930  0.020  1.080
 5KG  C10  H8   single    0.930  0.020  1.080
 5KG  O02  H9   single    0.850  0.020  0.980
 5KG  C12  H10  single    0.930  0.020  1.080
 5KG  C13  H11  single    0.930  0.020  1.080
 5KG  C15  H13  single    0.970  0.020  1.090
 5KG  C15  H14  single    0.970  0.020  1.090
 5KG  C16  H15  single    0.970  0.020  1.090
 5KG  C16  H16  single    0.970  0.020  1.090
 5KG  C17  H17  single    0.970  0.020  1.090
 5KG  C17  H18  single    0.970  0.020  1.090
 5KG  C18  H19  single    0.970  0.020  1.090
 5KG  C18  H20  single    0.970  0.020  1.090
 5KG  C19  H21  single    0.970  0.020  1.090
 5KG  C20  H22  single    0.970  0.020  1.090
 5KG  C20  H23  single    0.970  0.020  1.090
 5KG  C21  H24  single    0.970  0.020  1.090
 5KG  C21  H25  single    0.970  0.020  1.090
 5KG  O03  H26  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
 5KG  H1   C01  C06  119.67  3.000
 5KG  H1   C01  C02  118.69  3.000
 5KG  C06  C01  C02  121.64  3.000
 5KG  H2   C02  C03  120.31  3.000
 5KG  H2   C02  C01  119.69  3.000
 5KG  C03  C02  C01  120.00  3.000
 5KG  C04  C03  O01  117.99  3.000
 5KG  O01  C03  C02  122.75  3.000
 5KG  C04  C03  C02  119.25  3.000
 5KG  H3   O01  C03  110.34  3.000
 5KG  H4   C04  C05  120.22  3.000
 5KG  H4   C04  C03  119.83  3.000
 5KG  C05  C04  C03  119.95  3.000
 5KG  H5   C05  C06  119.43  3.000
 5KG  H5   C05  C04  118.87  3.000
 5KG  C06  C05  C04  121.69  3.000
 5KG  C07  C06  C05  122.02  3.000
 5KG  C05  C06  C01  117.45  3.000
 5KG  C07  C06  C01  120.49  3.000
 5KG  C14  C07  C08  123.06  3.000
 5KG  C08  C07  C06  114.18  3.000
 5KG  C14  C07  C06  122.76  3.000
 5KG  C13  C08  C09  117.41  3.000
 5KG  C13  C08  C07  120.41  3.000
 5KG  C09  C08  C07  122.12  3.000
 5KG  H7   C09  C10  118.68  3.000
 5KG  H7   C09  C08  119.70  3.000
 5KG  C10  C09  C08  121.61  3.000
 5KG  H8   C10  C11  120.29  3.000
 5KG  H8   C10  C09  119.70  3.000
 5KG  C11  C10  C09  120.01  3.000
 5KG  C12  C11  O02  117.86  3.000
 5KG  C12  C11  C10  119.28  3.000
 5KG  O02  C11  C10  122.86  3.000
 5KG  H9   O02  C11  110.39  3.000
 5KG  H10  C12  C13  120.32  3.000
 5KG  H10  C12  C11  119.78  3.000
 5KG  C13  C12  C11  119.91  3.000
 5KG  H11  C13  C12  118.80  3.000
 5KG  H11  C13  C08  119.44  3.000
 5KG  C12  C13  C08  121.76  3.000
 5KG  C17  C14  C15  111.39  3.000
 5KG  C17  C14  C07  124.43  3.000
 5KG  C15  C14  C07  124.09  3.000
 5KG  H14  C15  H13  106.86  3.000
 5KG  H14  C15  C16  108.89  3.000
 5KG  H13  C15  C16  109.63  3.000
 5KG  H14  C15  C14  109.41  3.000
 5KG  H13  C15  C14  112.27  3.000
 5KG  C16  C15  C14  109.70  3.000
 5KG  H16  C16  H15  106.56  3.000
 5KG  H16  C16  C19  109.69  3.000
 5KG  H15  C16  C19  109.44  3.000
 5KG  H16  C16  C15  109.41  3.000
 5KG  H15  C16  C15  108.81  3.000
 5KG  C19  C16  C15  112.74  3.000
 5KG  H18  C17  H17  106.60  3.000
 5KG  H18  C17  C18  110.55  3.000
 5KG  H17  C17  C18  108.08  3.000
 5KG  H18  C17  C14  112.42  3.000
 5KG  H17  C17  C14  107.72  3.000
 5KG  C18  C17  C14  111.23  3.000
 5KG  H20  C18  H19  106.63  3.000
 5KG  H20  C18  C19  109.17  3.000
 5KG  H19  C18  C19  110.61  3.000
 5KG  H20  C18  C17  109.49  3.000
 5KG  H19  C18  C17  109.20  3.000
 5KG  C19  C18  C17  111.62  3.000
 5KG  H21  C19  C20  108.10  3.000
 5KG  H21  C19  C18  107.65  3.000
 5KG  C20  C19  C18  112.72  3.000
 5KG  H21  C19  C16  107.42  3.000
 5KG  C20  C19  C16  110.54  3.000
 5KG  C18  C19  C16  110.20  3.000
 5KG  H23  C20  H22  106.75  3.000
 5KG  H23  C20  C21  108.46  3.000
 5KG  H22  C20  C21  109.68  3.000
 5KG  H23  C20  C19  108.80  3.000
 5KG  H22  C20  C19  109.29  3.000
 5KG  C21  C20  C19  113.62  3.000
 5KG  H25  C21  H24  106.70  3.000
 5KG  H25  C21  O03  110.85  3.000
 5KG  H24  C21  O03  111.24  3.000
 5KG  H25  C21  C20  110.20  3.000
 5KG  H24  C21  C20  109.04  3.000
 5KG  O03  C21  C20  108.77  3.000
 5KG  H26  O03  C21  108.04  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
 5KG  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 5KG  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 5KG  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 5KG  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 5KG  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 5KG  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 5KG  CONST_07  C11  C10  C09  C08     0.00   0.0  0
 5KG  CONST_08  C11  C12  C13  C08     0.00   0.0  0
 5KG  CONST_09  C12  C11  C10  C09     0.00   0.0  0
 5KG  CONST_10  C12  C13  C08  C09     0.00   0.0  0
 5KG  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 5KG  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 5KG  CONST_13  O01  C03  C02  C01   180.00   0.0  0
 5KG  CONST_14  C07  C06  C01  C02   180.00   0.0  0
 5KG  CONST_15  C05  C04  C03  O01   180.00   0.0  0
 5KG  CONST_16  C07  C06  C05  C04   180.00   0.0  0
 5KG  CONST_17  C10  C09  C08  C07   180.00   0.0  0
 5KG  CONST_18  C12  C13  C08  C07   180.00   0.0  0
 5KG  CONST_19  O02  C11  C10  C09   180.00   0.0  0
 5KG  CONST_20  C13  C12  C11  O02   180.00   0.0  0
 5KG  CONST_21  H5   C05  C06  C01   180.00   0.0  0
 5KG  CONST_22  H4   C04  C03  C02   180.00   0.0  0
 5KG  CONST_23  H1   C01  C02  C03   180.00   0.0  0
 5KG  CONST_24  H2   C02  C03  C04   180.00   0.0  0
 5KG  CONST_25  H8   C10  C09  C08   180.00   0.0  0
 5KG  CONST_26  H10  C12  C13  C08   180.00   0.0  0
 5KG  CONST_27  H11  C13  C08  C09   180.00   0.0  0
 5KG  CONST_28  H7   C09  C10  C11   180.00   0.0  0
 5KG  Var_01    C19  C16  C15  C14   -56.13  30.0  1
 5KG  Var_02    C19  C18  C17  C14    55.42  30.0  1
 5KG  Var_03    C18  C17  C14  C15   -58.04  30.0  1
 5KG  Var_04    C17  C14  C15  C16    57.59  30.0  1
 5KG  Var_05    C14  C07  C06  C01   125.57  30.0  2
 5KG  Var_06    C15  C14  C07  C06    -8.52  30.0  2
 5KG  Var_07    C09  C08  C07  C06   124.70  30.0  2
 5KG  Var_08    O03  C21  C20  C19  -174.29  30.0  1

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
 5KG  chir_01  C19  C16  C18  C20  negativ

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
 5KG  plan-1  C01  0.020
 5KG  plan-1  C02  0.020
 5KG  plan-1  C03  0.020
 5KG  plan-1  O01  0.020
 5KG  plan-1  C04  0.020
 5KG  plan-1  C05  0.020
 5KG  plan-1  C06  0.020
 5KG  plan-1  C07  0.020
 5KG  plan-1  H1   0.020
 5KG  plan-1  H2   0.020
 5KG  plan-1  H4   0.020
 5KG  plan-1  H5   0.020
 5KG  plan-2  C07  0.020
 5KG  plan-2  C08  0.020
 5KG  plan-2  C09  0.020
 5KG  plan-2  C10  0.020
 5KG  plan-2  C11  0.020
 5KG  plan-2  O02  0.020
 5KG  plan-2  C12  0.020
 5KG  plan-2  C13  0.020
 5KG  plan-2  H7   0.020
 5KG  plan-2  H8   0.020
 5KG  plan-2  H10  0.020
 5KG  plan-2  H11  0.020

