# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:34:42 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)[C](=[C]2CC[CH](CCOCCCCF)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
 5KA  5KA  4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol  ligand  60  29  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5KA
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
 5KA  O01  O  OH1   0  -0.633    4.5394  -5.3415  -0.3380
 5KA  C02  C  CR6   0   0.340    4.0795  -4.0816  -0.1949
 5KA  C03  C  CR16  0  -0.371    3.9773  -3.1907  -1.2612
 5KA  C04  C  CR16  0  -0.281    3.5016  -1.9066  -1.0478
 5KA  C05  C  CR6   0   0.022    3.0989  -1.4778   0.2162
 5KA  C06  C  C     0  -0.030    2.6092  -0.0929   0.4286
 5KA  C07  C  CR6   0   0.015    3.5394   0.9656  -0.0402
 5KA  C08  C  CR16  0  -0.285    3.1431   1.9367  -0.9604
 5KA  C09  C  CR16  0  -0.326    4.0162   2.9140  -1.4101
 5KA  C10  C  CR6   0   0.340    5.3284   2.9398  -0.9456
 5KA  O11  O  OH1   0  -0.633    6.1435   3.9107  -1.4060
 5KA  C12  C  CR16  0  -0.370    5.7493   1.9694  -0.0390
 5KA  C13  C  CR16  0  -0.281    4.8641   0.9948   0.3943
 5KA  C14  C  C     0   0.113    1.4255   0.1812   1.0056
 5KA  C15  C  CH2   0  -0.510    0.9702   1.5652   1.3743
 5KA  C16  C  CH2   0  -0.410   -0.3429   1.9279   0.6823
 5KA  C17  C  CH1   0  -0.244   -1.4374   0.9014   0.9663
 5KA  C18  C  CH2   0  -0.450   -2.7212   1.2775   0.2280
 5KA  C19  C  CH2   0  -0.125   -3.9150   0.4172   0.5962
 5KA  O20  O  O2    0  -0.494   -5.0593   0.9225  -0.0514
 5KA  C26  C  CH2   0  -0.420   -0.9418  -0.5011   0.6188
 5KA  C27  C  CH2   0  -0.498    0.3788  -0.8524   1.3167
 5KA  C28  C  CR16  0  -0.284    3.2209  -2.3810   1.2724
 5KA  C29  C  CR16  0  -0.329    3.7018  -3.6660   1.0793
 5KA  H1   H  HOH1  0   0.473    4.7574  -5.5171  -1.2600
 5KA  H2   H  HCR6  0   0.268    4.2691  -3.4980  -2.2593
 5KA  H3   H  HCR6  0   0.249    3.4378  -1.2262  -1.8885
 5KA  H5   H  HCR6  0   0.251    2.1303   1.9256  -1.3444
 5KA  H6   H  HCR6  0   0.260    3.6836   3.6545  -2.1270
 5KA  H7   H  HOH1  0   0.473    7.0221   3.8221  -1.0209
 5KA  H8   H  HCR6  0   0.268    6.7690   1.9722   0.3301
 5KA  H9   H  HCR6  0   0.249    5.2155   0.2459   1.0939
 5KA  H11  H  HCH2  0   0.234    0.8014   1.5819   2.4589
 5KA  H12  H  HCH2  0   0.248    1.7306   2.3180   1.1708
 5KA  H13  H  HCH2  0   0.230   -0.6698   2.9190   1.0087
 5KA  H14  H  HCH2  0   0.214   -0.1788   1.9927  -0.3994
 5KA  H15  H  HCH1  0   0.212   -1.6413   0.9287   2.0458
 5KA  H16  H  HCH2  0   0.227   -2.9621   2.3217   0.4534
 5KA  H17  H  HCH2  0   0.218   -2.5491   1.2198  -0.8524
 5KA  H18  H  HCH2  0   0.196   -3.7484  -0.6289   0.3050
 5KA  H19  H  HCH2  0   0.191   -4.0557   0.4210   1.6878
 5KA  H21  H  HCH2  0   0.235   -1.6890  -1.2521   0.8871
 5KA  H22  H  HCH2  0   0.214   -0.8018  -0.5751  -0.4660
 5KA  H23  H  HCH2  0   0.247    0.6877  -1.8524   1.0157
 5KA  H24  H  HCH2  0   0.229    0.2074  -0.8873   2.3991
 5KA  H25  H  HCR6  0   0.253    2.9427  -2.0697   2.2720
 5KA  H26  H  HCR6  0   0.260    3.7912  -4.3472   1.9166
 5KA  C1   C  CH2   0  -0.117   -6.2131   0.1555   0.1882
 5KA  C2   C  CH2   0  -0.482   -7.3846   0.7672  -0.5542
 5KA  C3   C  CH2   0  -0.501   -8.6648  -0.0321  -0.3373
 5KA  C4   C  CH2   0   0.006   -9.8224   0.5892  -1.0809
 5KA  F1   F  F     0  -0.385  -10.9917  -0.1403  -0.8579
 5KA  H4   H  HCH2  0   0.194   -6.0629  -0.8833  -0.1423
 5KA  H10  H  HCH2  0   0.193   -6.4333   0.1135   1.2654
 5KA  H20  H  HCH2  0   0.231   -7.5297   1.7981  -0.2173
 5KA  H27  H  HCH2  0   0.230   -7.1522   0.8110  -1.6225
 5KA  H28  H  HCH2  0   0.235   -8.5222  -1.0620  -0.6768
 5KA  H29  H  HCH2  0   0.234   -8.9003  -0.0731   0.7299
 5KA  H30  H  HCH2  0   0.202   -9.9981   1.6135  -0.7463
 5KA  H31  H  HCH2  0   0.202   -9.6381   0.6033  -2.1571

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
 5KA  C26  C27  single    1.534  0.020  1.534
 5KA  C26  C17  single    1.527  0.020  1.527
 5KA  C27  C14  single    1.504  0.020  1.504
 5KA  C19  C18  single    1.517  0.020  1.517
 5KA  C19  O20  single    1.409  0.020  1.409
 5KA  C17  C18  single    1.528  0.020  1.528
 5KA  C17  C16  single    1.527  0.020  1.527
 5KA  C14  C15  single    1.503  0.020  1.503
 5KA  C14  C06  double    1.345  0.020  1.345
 5KA  C15  C16  single    1.528  0.020  1.528
 5KA  O11  C10  single    1.349  0.020  1.349
 5KA  C09  C10  aromatic  1.392  0.020  1.392
 5KA  C09  C08  aromatic  1.386  0.020  1.386
 5KA  C10  C12  aromatic  1.393  0.020  1.393
 5KA  C08  C07  aromatic  1.395  0.020  1.395
 5KA  C12  C13  aromatic  1.386  0.020  1.386
 5KA  C07  C13  aromatic  1.394  0.020  1.394
 5KA  C07  C06  single    1.485  0.020  1.485
 5KA  C06  C05  single    1.484  0.020  1.484
 5KA  C04  C05  aromatic  1.394  0.020  1.394
 5KA  C04  C03  aromatic  1.386  0.020  1.386
 5KA  C05  C28  aromatic  1.395  0.020  1.395
 5KA  C03  C02  aromatic  1.393  0.020  1.393
 5KA  C28  C29  aromatic  1.386  0.020  1.386
 5KA  C02  C29  aromatic  1.392  0.020  1.392
 5KA  C02  O01  single    1.349  0.020  1.349
 5KA  O01  H1   single    0.850  0.020  0.980
 5KA  C03  H2   single    0.930  0.020  1.080
 5KA  C04  H3   single    0.930  0.020  1.080
 5KA  C08  H5   single    0.930  0.020  1.080
 5KA  C09  H6   single    0.930  0.020  1.080
 5KA  O11  H7   single    0.850  0.020  0.980
 5KA  C12  H8   single    0.930  0.020  1.080
 5KA  C13  H9   single    0.930  0.020  1.080
 5KA  C15  H11  single    0.970  0.020  1.090
 5KA  C15  H12  single    0.970  0.020  1.090
 5KA  C16  H13  single    0.970  0.020  1.090
 5KA  C16  H14  single    0.970  0.020  1.090
 5KA  C17  H15  single    0.970  0.020  1.090
 5KA  C18  H16  single    0.970  0.020  1.090
 5KA  C18  H17  single    0.970  0.020  1.090
 5KA  C19  H18  single    0.970  0.020  1.090
 5KA  C19  H19  single    0.970  0.020  1.090
 5KA  C26  H21  single    0.970  0.020  1.090
 5KA  C26  H22  single    0.970  0.020  1.090
 5KA  C27  H23  single    0.970  0.020  1.090
 5KA  C27  H24  single    0.970  0.020  1.090
 5KA  C28  H25  single    0.930  0.020  1.080
 5KA  C29  H26  single    0.930  0.020  1.080
 5KA  O20  C1   single    1.406  0.020  1.406
 5KA  C1   C2   single    1.516  0.020  1.516
 5KA  C2   C3   single    1.525  0.020  1.525
 5KA  C3   C4   single    1.510  0.020  1.510
 5KA  C4   F1   single    1.396  0.020  1.396
 5KA  C1   H4   single    0.970  0.020  1.090
 5KA  C1   H10  single    0.970  0.020  1.090
 5KA  C2   H20  single    0.970  0.020  1.090
 5KA  C2   H27  single    0.970  0.020  1.090
 5KA  C3   H28  single    0.970  0.020  1.090
 5KA  C3   H29  single    0.970  0.020  1.090
 5KA  C4   H30  single    0.970  0.020  1.090
 5KA  C4   H31  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
 5KA  H1   O01  C02  110.42  3.000
 5KA  C29  C02  C03  119.31  3.000
 5KA  C29  C02  O01  117.93  3.000
 5KA  C03  C02  O01  122.76  3.000
 5KA  H2   C03  C04  119.78  3.000
 5KA  H2   C03  C02  120.23  3.000
 5KA  C04  C03  C02  119.99  3.000
 5KA  H3   C04  C05  119.56  3.000
 5KA  H3   C04  C03  118.86  3.000
 5KA  C05  C04  C03  121.58  3.000
 5KA  C28  C05  C06  121.64  3.000
 5KA  C28  C05  C04  117.52  3.000
 5KA  C06  C05  C04  120.80  3.000
 5KA  C14  C06  C07  122.78  3.000
 5KA  C07  C06  C05  114.41  3.000
 5KA  C14  C06  C05  122.81  3.000
 5KA  C13  C07  C08  117.44  3.000
 5KA  C13  C07  C06  120.77  3.000
 5KA  C08  C07  C06  121.75  3.000
 5KA  H5   C08  C09  118.78  3.000
 5KA  H5   C08  C07  119.49  3.000
 5KA  C09  C08  C07  121.73  3.000
 5KA  H6   C09  C10  119.84  3.000
 5KA  H6   C09  C08  120.24  3.000
 5KA  C10  C09  C08  119.92  3.000
 5KA  C12  C10  O11  122.75  3.000
 5KA  C12  C10  C09  119.28  3.000
 5KA  O11  C10  C09  117.97  3.000
 5KA  H7   O11  C10  110.40  3.000
 5KA  H8   C12  C13  119.73  3.000
 5KA  H8   C12  C10  120.26  3.000
 5KA  C13  C12  C10  120.01  3.000
 5KA  H9   C13  C12  118.73  3.000
 5KA  H9   C13  C07  119.66  3.000
 5KA  C12  C13  C07  121.60  3.000
 5KA  C27  C14  C15  111.80  3.000
 5KA  C15  C14  C06  124.02  3.000
 5KA  C27  C14  C06  124.15  3.000
 5KA  H12  C15  H11  106.34  3.000
 5KA  H12  C15  C16  110.57  3.000
 5KA  H11  C15  C16  108.16  3.000
 5KA  H12  C15  C14  112.28  3.000
 5KA  H11  C15  C14  107.63  3.000
 5KA  C16  C15  C14  111.58  3.000
 5KA  H14  C16  H13  106.61  3.000
 5KA  H14  C16  C17  109.30  3.000
 5KA  H13  C16  C17  109.84  3.000
 5KA  H14  C16  C15  109.41  3.000
 5KA  H13  C16  C15  109.69  3.000
 5KA  C17  C16  C15  111.85  3.000
 5KA  H15  C17  C26  107.85  3.000
 5KA  H15  C17  C18  108.21  3.000
 5KA  C26  C17  C18  112.87  3.000
 5KA  H15  C17  C16  107.40  3.000
 5KA  C18  C17  C16  110.30  3.000
 5KA  C26  C17  C16  110.02  3.000
 5KA  H17  C18  H16  106.72  3.000
 5KA  H17  C18  C19  109.46  3.000
 5KA  H16  C18  C19  108.53  3.000
 5KA  H17  C18  C17  109.36  3.000
 5KA  H16  C18  C17  108.67  3.000
 5KA  C19  C18  C17  113.86  3.000
 5KA  H19  C19  H18  106.59  3.000
 5KA  H19  C19  O20  110.54  3.000
 5KA  H18  C19  O20  110.06  3.000
 5KA  H19  C19  C18  109.84  3.000
 5KA  H18  C19  C18  110.88  3.000
 5KA  O20  C19  C18  108.92  3.000
 5KA  C1   O20  C19  113.11  3.000
 5KA  H22  C26  H21  106.49  3.000
 5KA  H22  C26  C27  108.95  3.000
 5KA  H21  C26  C27  108.63  3.000
 5KA  H22  C26  C17  109.18  3.000
 5KA  H21  C26  C17  110.69  3.000
 5KA  C27  C26  C17  112.71  3.000
 5KA  H24  C27  H23  106.74  3.000
 5KA  H24  C27  C26  108.77  3.000
 5KA  H23  C27  C26  109.19  3.000
 5KA  H24  C27  C14  109.57  3.000
 5KA  H23  C27  C14  112.12  3.000
 5KA  C26  C27  C14  110.34  3.000
 5KA  H25  C28  C29  118.97  3.000
 5KA  H25  C28  C05  119.34  3.000
 5KA  C29  C28  C05  121.69  3.000
 5KA  H26  C29  C28  120.28  3.000
 5KA  H26  C29  C02  119.82  3.000
 5KA  C28  C29  C02  119.90  3.000
 5KA  H10  C1   H4   106.58  3.000
 5KA  H10  C1   C2   109.89  3.000
 5KA  H4   C1   C2   109.83  3.000
 5KA  H10  C1   O20  110.60  3.000
 5KA  H4   C1   O20  110.60  3.000
 5KA  C2   C1   O20  109.30  3.000
 5KA  H27  C2   H20  106.92  3.000
 5KA  H27  C2   C3   109.77  3.000
 5KA  H20  C2   C3   109.81  3.000
 5KA  H27  C2   C1   109.28  3.000
 5KA  H20  C2   C1   109.38  3.000
 5KA  C3   C2   C1   111.57  3.000
 5KA  H29  C3   H28  107.20  3.000
 5KA  H29  C3   C4   109.32  3.000
 5KA  H28  C3   C4   109.55  3.000
 5KA  H29  C3   C2   109.83  3.000
 5KA  H28  C3   C2   109.88  3.000
 5KA  C4   C3   C2   110.97  3.000
 5KA  H31  C4   H30  108.49  3.000
 5KA  H31  C4   F1   107.79  3.000
 5KA  H30  C4   F1   107.85  3.000
 5KA  H31  C4   C3   111.18  3.000
 5KA  H30  C4   C3   111.01  3.000
 5KA  F1   C4   C3   110.39  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
 5KA  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 5KA  CONST_02  C05  C28  C29  C02     0.00   0.0  0
 5KA  CONST_03  C28  C05  C04  C03     0.00   0.0  0
 5KA  CONST_04  C28  C29  C02  C03     0.00   0.0  0
 5KA  CONST_05  C29  C28  C05  C04     0.00   0.0  0
 5KA  CONST_06  C29  C02  C03  C04     0.00   0.0  0
 5KA  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 5KA  CONST_08  C10  C12  C13  C07     0.00   0.0  0
 5KA  CONST_09  C12  C10  C09  C08     0.00   0.0  0
 5KA  CONST_10  C12  C13  C07  C08     0.00   0.0  0
 5KA  CONST_11  C13  C12  C10  C09     0.00   0.0  0
 5KA  CONST_12  C13  C07  C08  C09     0.00   0.0  0
 5KA  CONST_13  C04  C03  C02  O01   180.00   0.0  0
 5KA  CONST_14  C28  C29  C02  O01   180.00   0.0  0
 5KA  CONST_15  C06  C05  C04  C03   180.00   0.0  0
 5KA  CONST_16  C09  C08  C07  C06   180.00   0.0  0
 5KA  CONST_17  C12  C13  C07  C06   180.00   0.0  0
 5KA  CONST_18  C29  C28  C05  C06   180.00   0.0  0
 5KA  CONST_19  O11  C10  C09  C08   180.00   0.0  0
 5KA  CONST_20  C13  C12  C10  O11   180.00   0.0  0
 5KA  CONST_21  H3   C04  C03  C02   180.00   0.0  0
 5KA  CONST_22  H25  C28  C29  C02   180.00   0.0  0
 5KA  CONST_23  H26  C29  C02  C03   180.00   0.0  0
 5KA  CONST_24  H2   C03  C04  C05   180.00   0.0  0
 5KA  CONST_25  H6   C09  C08  C07   180.00   0.0  0
 5KA  CONST_26  H8   C12  C13  C07   180.00   0.0  0
 5KA  CONST_27  H9   C13  C07  C08   180.00   0.0  0
 5KA  CONST_28  H5   C08  C09  C10   180.00   0.0  0
 5KA  Var_01    C17  C26  C27  C14   -55.30  30.0  1
 5KA  Var_02    C17  C16  C15  C14    55.15  30.0  1
 5KA  Var_03    C26  C27  C14  C15    55.82  30.0  1
 5KA  Var_04    C27  C14  C15  C16   -56.38  30.0  1
 5KA  Var_05    C14  C06  C05  C04   126.39  30.0  3
 5KA  Var_06    C08  C07  C06  C05   123.84  30.0  3
 5KA  Var_07    O20  C19  C18  C17   174.99  30.0  2
 5KA  Var_08    C2   C1   O20  C19  -179.57  30.0  3
 5KA  Var_09    C3   C2   C1   O20   179.60  30.0  3
 5KA  Var_10    C4   C3   C2   C1    179.94  30.0  3
 5KA  Var_11    F1   C4   C3   C2   -179.11  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
 5KA  chir_01  C17  C26  C18  C16  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
 5KA  plan-1  O01  0.020
 5KA  plan-1  C02  0.020
 5KA  plan-1  C03  0.020
 5KA  plan-1  C04  0.020
 5KA  plan-1  C05  0.020
 5KA  plan-1  C06  0.020
 5KA  plan-1  C28  0.020
 5KA  plan-1  C29  0.020
 5KA  plan-1  H2   0.020
 5KA  plan-1  H3   0.020
 5KA  plan-1  H25  0.020
 5KA  plan-1  H26  0.020
 5KA  plan-2  C06  0.020
 5KA  plan-2  C07  0.020
 5KA  plan-2  C08  0.020
 5KA  plan-2  C09  0.020
 5KA  plan-2  C10  0.020
 5KA  plan-2  O11  0.020
 5KA  plan-2  C12  0.020
 5KA  plan-2  C13  0.020
 5KA  plan-2  H5   0.020
 5KA  plan-2  H6   0.020
 5KA  plan-2  H8   0.020
 5KA  plan-2  H9   0.020

