# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:25:27 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4
#
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
 SB0  SB0  trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol  ligand  48  27  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SB0
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
 SB0  F8   F  F     0  -0.315  -6.2562  -1.8092   0.4345
 SB0  C2   C  CR6   0   0.513  -4.9179  -1.7501   0.3362
 SB0  C1   C  CR16  0  -0.400  -4.2641  -2.6592  -0.4722
 SB0  C6   C  CR16  0  -0.280  -2.8826  -2.5920  -0.5640
 SB0  C5   C  CR6   0   0.035  -2.1560  -1.6279   0.1366
 SB0  C4   C  CR16  0  -0.295  -2.8535  -0.7380   0.9543
 SB0  C3   C  CR16  0  -0.399  -4.2349  -0.7888   1.0559
 SB0  C7   C  CR5   0   0.087  -0.6953  -1.6093   0.0297
 SB0  N9   N  N     0  -0.452   0.0034  -2.7676  -0.1332
 SB0  C10  C  CR15  0   0.092   1.2649  -2.4255  -0.1519
 SB0  N11  N  NR5   0  -0.466   1.4377  -1.0982  -0.0003
 SB0  C19  C  CH1   0  -0.112   2.7273  -0.4125  -0.0555
 SB0  C20  C  CH2   0  -0.439   3.4648  -0.7251  -1.3547
 SB0  C21  C  CH2   0  -0.467   4.8009   0.0082  -1.4004
 SB0  C22  C  CH1   0   0.084   5.6600  -0.3412  -0.1954
 SB0  O25  O  OH1   0  -0.677   6.8724   0.3746  -0.3021
 SB0  C23  C  CH2   0  -0.481   4.9182  -0.0231   1.0992
 SB0  C24  C  CH2   0  -0.445   3.5784  -0.7483   1.1655
 SB0  C12  C  CR5   0   0.292   0.1824  -0.5479   0.1089
 SB0  C13  C  CR6   0   0.169  -0.0718   0.8843   0.2667
 SB0  N14  N  N     0  -0.431  -0.9660   1.4225  -0.5532
 SB0  C15  C  CR6   0   0.578  -1.2231   2.7124  -0.3936
 SB0  O26  O  O2    0  -0.447  -2.1301   3.1831  -1.2353
 SB0  C27  C  CH3   0  -0.417  -2.4779   4.5610  -1.1586
 SB0  N16  N  N     0  -0.458  -0.6687   3.5281   0.4876
 SB0  C17  C  CR16  0  -0.001   0.2258   2.9815   1.3020
 SB0  C18  C  CR16  0  -0.369   0.5673   1.6450   1.2455
 SB0  H1   H  HCR6  0   0.279  -4.8205  -3.4076  -1.0204
 SB0  H2   H  HCR6  0   0.259  -2.3615  -3.3005  -1.1942
 SB0  H3   H  HCR6  0   0.254  -2.3218  -0.0045   1.5449
 SB0  H4   H  HCR6  0   0.280  -4.7686  -0.0992   1.6963
 SB0  H5   H  HCR5  0   0.292   2.0925  -3.1066  -0.2784
 SB0  H6   H  HCH1  0   0.271   2.5136   0.6579  -0.0463
 SB0  H7   H  HCH2  0   0.234   3.6380  -1.8023  -1.4383
 SB0  H8   H  HCH2  0   0.259   2.8473  -0.4346  -2.2068
 SB0  H9   H  HCH2  0   0.248   5.3243  -0.2512  -2.3231
 SB0  H10  H  HCH2  0   0.227   4.6285   1.0898  -1.4221
 SB0  H11  H  HCH1  0   0.192   5.8518  -1.4258  -0.2193
 SB0  H12  H  HOH1  0   0.448   7.4419   0.1105   0.4273
 SB0  H13  H  HCH2  0   0.245   5.5275  -0.3081   1.9615
 SB0  H14  H  HCH2  0   0.227   4.7595   1.0585   1.1657
 SB0  H15  H  HCH2  0   0.255   3.0474  -0.4732   2.0795
 SB0  H16  H  HCH2  0   0.237   3.7434  -1.8294   1.2124
 SB0  H17  H  HCH3  0   0.251  -3.2296   4.7180  -1.9272
 SB0  H18  H  HCH3  0   0.235  -2.8974   4.8164  -0.1856
 SB0  H19  H  HCH3  0   0.235  -1.6201   5.2042  -1.3553
 SB0  H20  H  HCR6  0   0.284   0.6804   3.6373   2.0352
 SB0  H21  H  HCR6  0   0.288   1.2714   1.2164   1.9436

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
 SB0  F8   C2   single    1.343  0.020  1.343
 SB0  C1   C2   aromatic  1.381  0.020  1.381
 SB0  C1   C6   aromatic  1.386  0.020  1.386
 SB0  C2   C3   aromatic  1.381  0.020  1.381
 SB0  C6   C5   aromatic  1.396  0.020  1.396
 SB0  C3   C4   aromatic  1.386  0.020  1.386
 SB0  C5   C4   aromatic  1.395  0.020  1.395
 SB0  C5   C7   single    1.465  0.020  1.465
 SB0  C7   N9   aromatic  1.362  0.020  1.362
 SB0  C7   C12  aromatic  1.379  0.020  1.379
 SB0  N9   C10  aromatic  1.307  0.020  1.307
 SB0  C18  C17  aromatic  1.381  0.020  1.381
 SB0  C18  C13  aromatic  1.395  0.020  1.395
 SB0  C17  N16  aromatic  1.327  0.020  1.327
 SB0  C12  C13  single    1.463  0.020  1.463
 SB0  C12  N11  aromatic  1.375  0.020  1.375
 SB0  C10  N11  aromatic  1.347  0.020  1.347
 SB0  C13  N14  aromatic  1.327  0.020  1.327
 SB0  N11  C19  single    1.462  0.020  1.462
 SB0  N16  C15  aromatic  1.323  0.020  1.323
 SB0  N14  C15  aromatic  1.325  0.020  1.325
 SB0  C15  O26  single    1.324  0.020  1.324
 SB0  C24  C19  single    1.526  0.020  1.526
 SB0  C24  C23  single    1.525  0.020  1.525
 SB0  C19  C20  single    1.526  0.020  1.526
 SB0  O26  C27  single    1.423  0.020  1.423
 SB0  C20  C21  single    1.525  0.020  1.525
 SB0  C23  C22  single    1.526  0.020  1.526
 SB0  C22  C21  single    1.520  0.020  1.520
 SB0  C22  O25  single    1.412  0.020  1.412
 SB0  C1   H1   single    0.930  0.020  1.080
 SB0  C6   H2   single    0.930  0.020  1.080
 SB0  C4   H3   single    0.930  0.020  1.080
 SB0  C3   H4   single    0.930  0.020  1.080
 SB0  C10  H5   single    0.930  0.020  1.080
 SB0  C19  H6   single    0.970  0.020  1.090
 SB0  C20  H7   single    0.970  0.020  1.090
 SB0  C20  H8   single    0.970  0.020  1.090
 SB0  C21  H9   single    0.970  0.020  1.090
 SB0  C21  H10  single    0.970  0.020  1.090
 SB0  C22  H11  single    0.970  0.020  1.090
 SB0  O25  H12  single    0.850  0.020  0.980
 SB0  C23  H13  single    0.970  0.020  1.090
 SB0  C23  H14  single    0.970  0.020  1.090
 SB0  C24  H15  single    0.970  0.020  1.090
 SB0  C24  H16  single    0.970  0.020  1.090
 SB0  C27  H17  single    0.970  0.020  1.090
 SB0  C27  H18  single    0.970  0.020  1.090
 SB0  C27  H19  single    0.970  0.020  1.090
 SB0  C17  H20  single    0.930  0.020  1.080
 SB0  C18  H21  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
 SB0  C3   C2   C1   121.93  3.000
 SB0  C3   C2   F8   119.02  3.000
 SB0  C1   C2   F8   119.05  3.000
 SB0  H1   C1   C6   120.84  3.000
 SB0  H1   C1   C2   120.56  3.000
 SB0  C6   C1   C2   118.60  3.000
 SB0  H2   C6   C5   119.61  3.000
 SB0  H2   C6   C1   119.13  3.000
 SB0  C5   C6   C1   121.27  3.000
 SB0  C7   C5   C4   122.22  3.000
 SB0  C7   C5   C6   119.42  3.000
 SB0  C4   C5   C6   118.32  3.000
 SB0  H3   C4   C3   118.35  3.000
 SB0  H3   C4   C5   120.45  3.000
 SB0  C3   C4   C5   121.18  3.000
 SB0  H4   C3   C4   120.78  3.000
 SB0  H4   C3   C2   120.53  3.000
 SB0  C4   C3   C2   118.69  3.000
 SB0  C12  C7   N9   109.55  3.000
 SB0  C12  C7   C5   129.79  3.000
 SB0  N9   C7   C5   120.62  3.000
 SB0  C10  N9   C7   105.91  3.000
 SB0  H5   C10  N11  122.46  3.000
 SB0  H5   C10  N9   125.21  3.000
 SB0  N11  C10  N9   112.34  3.000
 SB0  C12  N11  C19  128.38  3.000
 SB0  C19  N11  C10  124.83  3.000
 SB0  C12  N11  C10  106.63  3.000
 SB0  H6   C19  C24  108.56  3.000
 SB0  H6   C19  C20  107.61  3.000
 SB0  C24  C19  C20  111.51  3.000
 SB0  H6   C19  N11  106.68  3.000
 SB0  C20  C19  N11  111.25  3.000
 SB0  C24  C19  N11  111.02  3.000
 SB0  H8   C20  H7   106.97  3.000
 SB0  H8   C20  C21  110.14  3.000
 SB0  H7   C20  C21  109.42  3.000
 SB0  H8   C20  C19  109.67  3.000
 SB0  H7   C20  C19  110.07  3.000
 SB0  C21  C20  C19  110.51  3.000
 SB0  H10  C21  H9   107.05  3.000
 SB0  H10  C21  C22  109.36  3.000
 SB0  H9   C21  C22  110.14  3.000
 SB0  H10  C21  C20  109.72  3.000
 SB0  H9   C21  C20  109.33  3.000
 SB0  C22  C21  C20  111.15  3.000
 SB0  H11  C22  C23  107.96  3.000
 SB0  H11  C22  O25  110.36  3.000
 SB0  C23  C22  O25  112.08  3.000
 SB0  H11  C22  C21  107.90  3.000
 SB0  O25  C22  C21  107.99  3.000
 SB0  C23  C22  C21  110.48  3.000
 SB0  H12  O25  C22  108.17  3.000
 SB0  H14  C23  H13  106.87  3.000
 SB0  H14  C23  C24  109.86  3.000
 SB0  H13  C23  C24  109.35  3.000
 SB0  H14  C23  C22  109.14  3.000
 SB0  H13  C23  C22  110.12  3.000
 SB0  C24  C23  C22  111.40  3.000
 SB0  H16  C24  H15  106.63  3.000
 SB0  H16  C24  C23  109.82  3.000
 SB0  H15  C24  C23  110.10  3.000
 SB0  H16  C24  C19  109.62  3.000
 SB0  H15  C24  C19  110.06  3.000
 SB0  C23  C24  C19  110.53  3.000
 SB0  C13  C12  N11  123.98  3.000
 SB0  N11  C12  C7   105.57  3.000
 SB0  C13  C12  C7   130.45  3.000
 SB0  C18  C13  N14  121.41  3.000
 SB0  N14  C13  C12  116.57  3.000
 SB0  C18  C13  C12  122.01  3.000
 SB0  C15  N14  C13  116.82  3.000
 SB0  N16  C15  O26  119.44  3.000
 SB0  O26  C15  N14  113.74  3.000
 SB0  N16  C15  N14  126.82  3.000
 SB0  C27  O26  C15  118.52  3.000
 SB0  H19  C27  H18  109.01  3.000
 SB0  H19  C27  H17  109.36  3.000
 SB0  H18  C27  H17  109.35  3.000
 SB0  H19  C27  O26  111.67  3.000
 SB0  H18  C27  O26  111.66  3.000
 SB0  H17  C27  O26  105.72  3.000
 SB0  C17  N16  C15  115.93  3.000
 SB0  H20  C17  C18  120.65  3.000
 SB0  H20  C17  N16  116.66  3.000
 SB0  C18  C17  N16  122.69  3.000
 SB0  H21  C18  C17  121.26  3.000
 SB0  H21  C18  C13  122.40  3.000
 SB0  C17  C18  C13  116.32  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
 SB0  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 SB0  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 SB0  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 SB0  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 SB0  CONST_05  C7   C5   C6   C1    180.00   0.0  0
 SB0  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 SB0  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 SB0  CONST_10  C10  N9   C7   C5    180.00   0.0  0
 SB0  CONST_11  C13  C12  C7   C5      0.00   0.0  0
 SB0  CONST_12  N11  C12  C7   C5    180.00   0.0  0
 SB0  CONST_15  C7   C5   C4   C3    180.00   0.0  0
 SB0  CONST_16  N11  C10  N9   C7      0.00   0.0  0
 SB0  CONST_19  C10  N11  C12  C7      0.00   0.0  0
 SB0  CONST_20  C13  C12  C7   N9    180.00   0.0  0
 SB0  CONST_21  N11  C12  C7   N9      0.00   0.0  0
 SB0  CONST_22  C12  N11  C10  N9      0.00   0.0  0
 SB0  CONST_23  C12  C7   N9   C10     0.00   0.0  0
 SB0  CONST_24  C13  C12  N11  C10   180.00   0.0  0
 SB0  CONST_27  C17  C18  C13  C12   180.00   0.0  0
 SB0  CONST_28  C15  N14  C13  C12   180.00   0.0  0
 SB0  CONST_29  N16  C17  C18  C13     0.00   0.0  0
 SB0  CONST_30  N16  C15  N14  C13     0.00   0.0  0
 SB0  CONST_31  C17  C18  C13  N14     0.00   0.0  0
 SB0  CONST_32  C17  N16  C15  N14     0.00   0.0  0
 SB0  CONST_33  C18  C17  N16  C15     0.00   0.0  0
 SB0  CONST_34  C18  C13  N14  C15     0.00   0.0  0
 SB0  CONST_35  C19  N11  C12  C7    180.00   0.0  0
 SB0  CONST_36  C19  N11  C10  N9    180.00   0.0  0
 SB0  CONST_37  C13  C12  N11  C19     0.00   0.0  0
 SB0  CONST_38  C6   C1   C2   F8    180.00   0.0  0
 SB0  CONST_39  C4   C3   C2   F8    180.00   0.0  0
 SB0  CONST_40  O26  C15  N14  C13   180.00   0.0  0
 SB0  CONST_41  C17  N16  C15  O26   180.00   0.0  0
 SB0  CONST_42  H2   C6   C1   C2    180.00   0.0  0
 SB0  CONST_43  H3   C4   C3   C2    180.00   0.0  0
 SB0  CONST_44  H4   C3   C2   C1    180.00   0.0  0
 SB0  CONST_45  H1   C1   C6   C5    180.00   0.0  0
 SB0  CONST_46  H5   C10  N9   C7    180.00   0.0  0
 SB0  CONST_47  H21  C18  C13  C12     0.00   0.0  0
 SB0  CONST_48  H20  C17  C18  C13   180.00   0.0  0
 SB0  Var_01    C22  C23  C24  C19   -55.81  30.0  1
 SB0  Var_02    C22  C21  C20  C19    56.59  30.0  1
 SB0  Var_03    N16  C15  O26  C27    -0.04  30.0  1
 SB0  Var_04    H17  C27  O26  C15  -179.76  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
 SB0  chir_01  C19  N11  C24  C20  negativ
 SB0  chir_02  C22  O25  C23  C21  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
 SB0  plan-1  C5   0.020
 SB0  plan-1  C7   0.020
 SB0  plan-1  N9   0.020
 SB0  plan-1  C10  0.020
 SB0  plan-1  N11  0.020
 SB0  plan-1  C19  0.020
 SB0  plan-1  C12  0.020
 SB0  plan-1  C13  0.020
 SB0  plan-1  H5   0.020
 SB0  plan-2  F8   0.020
 SB0  plan-2  C2   0.020
 SB0  plan-2  C1   0.020
 SB0  plan-2  C6   0.020
 SB0  plan-2  C5   0.020
 SB0  plan-2  C4   0.020
 SB0  plan-2  C3   0.020
 SB0  plan-2  C7   0.020
 SB0  plan-2  H1   0.020
 SB0  plan-2  H2   0.020
 SB0  plan-2  H3   0.020
 SB0  plan-2  H4   0.020
 SB0  plan-3  C12  0.020
 SB0  plan-3  C13  0.020
 SB0  plan-3  N14  0.020
 SB0  plan-3  C15  0.020
 SB0  plan-3  O26  0.020
 SB0  plan-3  N16  0.020
 SB0  plan-3  C17  0.020
 SB0  plan-3  C18  0.020
 SB0  plan-3  H20  0.020
 SB0  plan-3  H21  0.020

