# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:43:19 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 5K0  5K0  4,4'-[(4-methylcyclohexylidene)methanediyl]diphenol  ligand  44  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5K0
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
 5K0  O01  O  OH1   0  -0.633   4.7750   2.9595  -0.0989
 5K0  C02  C  CR6   0   0.340   3.6370   2.2386  -0.0301
 5K0  C03  C  CR16  0  -0.371   2.6972   2.2167  -1.0583
 5K0  C04  C  CR16  0  -0.281   1.5440   1.4601  -0.9267
 5K0  C05  C  CR6   0   0.023   1.2974   0.6938   0.2122
 5K0  C06  C  C     0  -0.021   0.0409  -0.0843   0.3440
 5K0  C07  C  CR6   0   0.011  -1.1930   0.6980   0.0788
 5K0  C08  C  CR16  0  -0.280  -1.4323   1.9025   0.7390
 5K0  C09  C  CR16  0  -0.370  -2.5692   2.6546   0.4885
 5K0  C10  C  CR6   0   0.339  -3.4984   2.2213  -0.4547
 5K0  O11  O  OH1   0  -0.633  -4.6206   2.9125  -0.7419
 5K0  C12  C  CR16  0  -0.327  -3.2668   1.0332  -1.1423
 5K0  C13  C  CR16  0  -0.284  -2.1270   0.2920  -0.8752
 5K0  C14  C  C     0   0.105   0.0188  -1.3877   0.6778
 5K0  C15  C  CH2   0  -0.501   1.2388  -2.2661   0.7399
 5K0  C16  C  CH2   0  -0.406   1.0743  -3.4533  -0.2174
 5K0  C17  C  CH1   0  -0.235  -0.1900  -4.2643   0.0540
 5K0  C18  C  CH3   0  -0.653  -0.3323  -5.4095  -0.9390
 5K0  C19  C  CH2   0  -0.407  -1.4117  -3.3487   0.0380
 5K0  C20  C  CH2   0  -0.508  -1.2374  -2.1576   0.9809
 5K0  C21  C  CR16  0  -0.286   2.2450   0.7408   1.2357
 5K0  C22  C  CR16  0  -0.328   3.4010   1.4966   1.1242
 5K0  H1   H  HOH1  0   0.473   4.8167   3.4397  -0.9332
 5K0  H2   H  HCR6  0   0.268   2.8629   2.7938  -1.9615
 5K0  H3   H  HCR6  0   0.249   0.8226   1.4655  -1.7347
 5K0  H5   H  HCR6  0   0.249  -0.7200   2.2650   1.4705
 5K0  H6   H  HCR6  0   0.268  -2.7286   3.5825   1.0265
 5K0  H7   H  HOH1  0   0.473  -4.6711   3.7076  -0.2000
 5K0  H8   H  HCR6  0   0.260  -3.9740   0.6952  -1.8897
 5K0  H9   H  HCR6  0   0.252  -1.9566  -0.6207  -1.4335
 5K0  H11  H  HCH2  0   0.246   2.1501  -1.7247   0.4906
 5K0  H12  H  HCH2  0   0.227   1.3672  -2.6486   1.7595
 5K0  H13  H  HCH2  0   0.211   1.0439  -3.0768  -1.2466
 5K0  H14  H  HCH2  0   0.228   1.9548  -4.0986  -0.1486
 5K0  H15  H  HCH1  0   0.210  -0.1063  -4.6906   1.0627
 5K0  H16  H  HCH3  0   0.224   0.5312  -6.0755  -0.9000
 5K0  H17  H  HCH3  0   0.224  -1.2222  -6.0086  -0.7379
 5K0  H18  H  HCH3  0   0.213  -0.4121  -5.0294  -1.9604
 5K0  H19  H  HCH2  0   0.211  -1.5780  -2.9834  -0.9823
 5K0  H20  H  HCH2  0   0.227  -2.3075  -3.9098   0.3171
 5K0  H21  H  HCH2  0   0.234  -1.1518  -2.5418   2.0056
 5K0  H22  H  HCH2  0   0.247  -2.1228  -1.5238   0.9649
 5K0  H23  H  HCR6  0   0.253   2.0715   0.1834   2.1483
 5K0  H24  H  HCR6  0   0.260   4.1171   1.5209   1.9362

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
 5K0  O01  C02  single    1.349  0.020  1.349
 5K0  C22  C02  aromatic  1.392  0.020  1.392
 5K0  C22  C21  aromatic  1.386  0.020  1.386
 5K0  C02  C03  aromatic  1.393  0.020  1.393
 5K0  C21  C05  aromatic  1.396  0.020  1.396
 5K0  C03  C04  aromatic  1.386  0.020  1.386
 5K0  C05  C04  aromatic  1.395  0.020  1.395
 5K0  C05  C06  single    1.484  0.020  1.484
 5K0  C06  C07  single    1.485  0.020  1.485
 5K0  C06  C14  double    1.346  0.020  1.346
 5K0  C13  C07  aromatic  1.395  0.020  1.395
 5K0  C13  C12  aromatic  1.386  0.020  1.386
 5K0  C07  C08  aromatic  1.394  0.020  1.394
 5K0  C12  C10  aromatic  1.392  0.020  1.392
 5K0  C08  C09  aromatic  1.386  0.020  1.386
 5K0  C10  C09  aromatic  1.393  0.020  1.393
 5K0  C10  O11  single    1.349  0.020  1.349
 5K0  C15  C14  single    1.504  0.020  1.504
 5K0  C15  C16  single    1.534  0.020  1.534
 5K0  C14  C20  single    1.504  0.020  1.504
 5K0  C16  C17  single    1.526  0.020  1.526
 5K0  C20  C19  single    1.529  0.020  1.529
 5K0  C17  C19  single    1.527  0.020  1.527
 5K0  C17  C18  single    1.523  0.020  1.523
 5K0  O01  H1   single    0.850  0.020  0.980
 5K0  C03  H2   single    0.930  0.020  1.080
 5K0  C04  H3   single    0.930  0.020  1.080
 5K0  C08  H5   single    0.930  0.020  1.080
 5K0  C09  H6   single    0.930  0.020  1.080
 5K0  O11  H7   single    0.850  0.020  0.980
 5K0  C12  H8   single    0.930  0.020  1.080
 5K0  C13  H9   single    0.930  0.020  1.080
 5K0  C15  H11  single    0.970  0.020  1.090
 5K0  C15  H12  single    0.970  0.020  1.090
 5K0  C16  H13  single    0.970  0.020  1.090
 5K0  C16  H14  single    0.970  0.020  1.090
 5K0  C17  H15  single    0.970  0.020  1.090
 5K0  C18  H16  single    0.970  0.020  1.090
 5K0  C18  H17  single    0.970  0.020  1.090
 5K0  C18  H18  single    0.970  0.020  1.090
 5K0  C19  H19  single    0.970  0.020  1.090
 5K0  C19  H20  single    0.970  0.020  1.090
 5K0  C20  H21  single    0.970  0.020  1.090
 5K0  C20  H22  single    0.970  0.020  1.090
 5K0  C21  H23  single    0.930  0.020  1.080
 5K0  C22  H24  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
 5K0  H1   O01  C02  110.30  3.000
 5K0  C22  C02  C03  119.28  3.000
 5K0  C03  C02  O01  122.68  3.000
 5K0  C22  C02  O01  118.04  3.000
 5K0  H2   C03  C04  119.79  3.000
 5K0  H2   C03  C02  120.21  3.000
 5K0  C04  C03  C02  120.00  3.000
 5K0  H3   C04  C05  119.62  3.000
 5K0  H3   C04  C03  118.73  3.000
 5K0  C05  C04  C03  121.65  3.000
 5K0  C21  C05  C06  121.83  3.000
 5K0  C06  C05  C04  120.69  3.000
 5K0  C21  C05  C04  117.41  3.000
 5K0  C14  C06  C07  122.75  3.000
 5K0  C14  C06  C05  122.95  3.000
 5K0  C07  C06  C05  114.30  3.000
 5K0  C13  C07  C08  117.40  3.000
 5K0  C08  C07  C06  120.87  3.000
 5K0  C13  C07  C06  121.67  3.000
 5K0  H5   C08  C09  118.67  3.000
 5K0  H5   C08  C07  119.73  3.000
 5K0  C09  C08  C07  121.60  3.000
 5K0  H6   C09  C10  120.26  3.000
 5K0  H6   C09  C08  119.69  3.000
 5K0  C10  C09  C08  120.05  3.000
 5K0  C12  C10  O11  118.07  3.000
 5K0  O11  C10  C09  122.66  3.000
 5K0  C12  C10  C09  119.27  3.000
 5K0  H7   O11  C10  110.28  3.000
 5K0  H8   C12  C13  120.21  3.000
 5K0  H8   C12  C10  119.91  3.000
 5K0  C13  C12  C10  119.88  3.000
 5K0  H9   C13  C12  118.73  3.000
 5K0  H9   C13  C07  119.48  3.000
 5K0  C12  C13  C07  121.78  3.000
 5K0  C20  C14  C15  111.72  3.000
 5K0  C20  C14  C06  124.01  3.000
 5K0  C15  C14  C06  124.22  3.000
 5K0  H12  C15  H11  106.75  3.000
 5K0  H12  C15  C16  108.84  3.000
 5K0  H11  C15  C16  109.37  3.000
 5K0  H12  C15  C14  109.69  3.000
 5K0  H11  C15  C14  112.27  3.000
 5K0  C16  C15  C14  109.83  3.000
 5K0  H14  C16  H13  106.50  3.000
 5K0  H14  C16  C17  110.00  3.000
 5K0  H13  C16  C17  109.05  3.000
 5K0  H14  C16  C15  109.33  3.000
 5K0  H13  C16  C15  108.85  3.000
 5K0  C17  C16  C15  112.89  3.000
 5K0  H15  C17  C19  107.66  3.000
 5K0  H15  C17  C18  108.31  3.000
 5K0  C19  C17  C18  111.68  3.000
 5K0  H15  C17  C16  107.85  3.000
 5K0  C18  C17  C16  111.17  3.000
 5K0  C19  C17  C16  110.02  3.000
 5K0  H18  C18  H17  107.67  3.000
 5K0  H18  C18  H16  107.67  3.000
 5K0  H17  C18  H16  107.68  3.000
 5K0  H18  C18  C17  110.78  3.000
 5K0  H17  C18  C17  111.65  3.000
 5K0  H16  C18  C17  111.21  3.000
 5K0  H20  C19  H19  106.51  3.000
 5K0  H20  C19  C20  109.62  3.000
 5K0  H19  C19  C20  109.36  3.000
 5K0  H20  C19  C17  110.20  3.000
 5K0  H19  C19  C17  109.33  3.000
 5K0  C20  C19  C17  111.68  3.000
 5K0  H22  C20  H21  106.30  3.000
 5K0  H22  C20  C19  110.59  3.000
 5K0  H21  C20  C19  108.17  3.000
 5K0  H22  C20  C14  112.22  3.000
 5K0  H21  C20  C14  107.58  3.000
 5K0  C19  C20  C14  111.69  3.000
 5K0  H23  C21  C22  118.82  3.000
 5K0  H23  C21  C05  119.46  3.000
 5K0  C22  C21  C05  121.72  3.000
 5K0  H24  C22  C21  120.24  3.000
 5K0  H24  C22  C02  119.83  3.000
 5K0  C21  C22  C02  119.92  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
 5K0  CONST_01  C05  C21  C22  C02    0.00   0.0  0
 5K0  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 5K0  CONST_03  C21  C22  C02  C03    0.00   0.0  0
 5K0  CONST_04  C21  C05  C04  C03    0.00   0.0  0
 5K0  CONST_05  C22  C02  C03  C04    0.00   0.0  0
 5K0  CONST_06  C22  C21  C05  C04    0.00   0.0  0
 5K0  CONST_07  C10  C12  C13  C07    0.00   0.0  0
 5K0  CONST_08  C10  C09  C08  C07    0.00   0.0  0
 5K0  CONST_09  C12  C13  C07  C08    0.00   0.0  0
 5K0  CONST_10  C12  C10  C09  C08    0.00   0.0  0
 5K0  CONST_11  C13  C07  C08  C09    0.00   0.0  0
 5K0  CONST_12  C13  C12  C10  C09    0.00   0.0  0
 5K0  CONST_13  C21  C22  C02  O01  180.00   0.0  0
 5K0  CONST_14  C04  C03  C02  O01  180.00   0.0  0
 5K0  CONST_15  C06  C05  C04  C03  180.00   0.0  0
 5K0  CONST_16  C22  C21  C05  C06  180.00   0.0  0
 5K0  CONST_17  C12  C13  C07  C06  180.00   0.0  0
 5K0  CONST_18  C09  C08  C07  C06  180.00   0.0  0
 5K0  CONST_19  O11  C10  C09  C08  180.00   0.0  0
 5K0  CONST_20  C13  C12  C10  O11  180.00   0.0  0
 5K0  CONST_21  H23  C21  C22  C02  180.00   0.0  0
 5K0  CONST_22  H3   C04  C03  C02  180.00   0.0  0
 5K0  CONST_23  H24  C22  C02  C03  180.00   0.0  0
 5K0  CONST_24  H2   C03  C04  C05  180.00   0.0  0
 5K0  CONST_25  H8   C12  C13  C07  180.00   0.0  0
 5K0  CONST_26  H6   C09  C08  C07  180.00   0.0  0
 5K0  CONST_27  H9   C13  C07  C08  180.00   0.0  0
 5K0  CONST_28  H5   C08  C09  C10  180.00   0.0  0
 5K0  Var_01    C17  C16  C15  C14  -55.88  30.0  1
 5K0  Var_02    C17  C19  C20  C14   54.95  30.0  1
 5K0  Var_03    C19  C20  C14  C15  -56.71  30.0  1
 5K0  Var_04    C20  C14  C15  C16   56.26  30.0  1
 5K0  Var_05    C07  C06  C05  C04  -50.51  30.0  2
 5K0  Var_06    C13  C07  C06  C05  124.79  30.0  2
 5K0  Var_07    C15  C14  C06  C05  -10.30  30.0  2

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
 5K0  chir_01  C17  C16  C19  C18  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
 5K0  plan-1  C06  0.020
 5K0  plan-1  C07  0.020
 5K0  plan-1  C08  0.020
 5K0  plan-1  C09  0.020
 5K0  plan-1  C10  0.020
 5K0  plan-1  O11  0.020
 5K0  plan-1  C12  0.020
 5K0  plan-1  C13  0.020
 5K0  plan-1  H5   0.020
 5K0  plan-1  H6   0.020
 5K0  plan-1  H8   0.020
 5K0  plan-1  H9   0.020
 5K0  plan-2  O01  0.020
 5K0  plan-2  C02  0.020
 5K0  plan-2  C03  0.020
 5K0  plan-2  C04  0.020
 5K0  plan-2  C05  0.020
 5K0  plan-2  C06  0.020
 5K0  plan-2  C21  0.020
 5K0  plan-2  C22  0.020
 5K0  plan-2  H2   0.020
 5K0  plan-2  H3   0.020
 5K0  plan-2  H23  0.020
 5K0  plan-2  H24  0.020

