# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:01:01 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3
#
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
 E75  E75  trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol  ligand  48  26  .  2022-07-24  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_E75
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
 E75  O2   O  OH1   0  -0.678   7.2977   0.1208  -0.4749
 E75  C10  C  CH1   0   0.085   5.9118   0.3494  -0.6297
 E75  C9   C  CH2   0  -0.481   5.2696   0.8827   0.6467
 E75  C8   C  CH2   0  -0.450   3.7669   1.0707   0.4709
 E75  C11  C  CH2   0  -0.466   5.2601  -0.9609  -1.0439
 E75  C12  C  CH2   0  -0.439   3.7555  -0.7872  -1.2218
 E75  C7   C  CH1   0  -0.053   3.1050  -0.2385   0.0494
 E75  N4   N  NH1   0  -0.669   1.6821  -0.0433  -0.1119
 E75  C4   C  CR6   0   0.594   0.7295  -0.9446   0.1831
 E75  N2   N  N     0  -0.476  -0.5260  -0.5935  -0.1214
 E75  N3   N  N     0  -0.467   1.0925  -2.0984   0.7573
 E75  C5   C  CR16  0  -0.012   0.1075  -2.9151   1.0922
 E75  C6   C  CR16  0  -0.417  -1.2286  -2.6315   0.8734
 E75  C3   C  CR6   0   0.203  -1.4954  -1.4225   0.2294
 E75  C2   C  CR5   0  -0.197  -2.8587  -1.0057  -0.0924
 E75  C13  C  CR5   0   0.431  -3.9071  -1.7928  -0.4673
 E75  C14  C  CH3   0  -0.779  -4.0732  -3.2523  -0.6489
 E75  O1   O  O     0  -0.334  -4.9560  -1.0191  -0.7334
 E75  C1   C  CR5   0   0.254  -3.3920   0.3179  -0.1658
 E75  N1   N  N     0  -0.168  -4.6397   0.2905  -0.5377
 E75  C15  C  CR6   0   0.066  -2.7580   1.6103   0.1269
 E75  C20  C  CR16  0  -0.289  -2.9773   2.6956  -0.7184
 E75  C19  C  CR16  0  -0.245  -2.4053   3.9287  -0.4380
 E75  C18  C  CR16  0  -0.258  -1.6152   4.0887   0.6917
 E75  C17  C  CR16  0  -0.244  -1.4020   3.0110   1.5430
 E75  C16  C  CR16  0  -0.270  -1.9676   1.7778   1.2619
 E75  H10  H  HOH1  0   0.446   7.7101   0.9462  -0.2017
 E75  H9   H  HCH1  0   0.186   5.7314   1.0848  -1.4305
 E75  H8   H  HCH2  0   0.221   5.4599   0.1768   1.4628
 E75  H7   H  HCH2  0   0.238   5.7317   1.8327   0.9307
 E75  H6   H  HCH2  0   0.245   3.3179   1.4304   1.3992
 E75  H5   H  HCH2  0   0.222   3.5779   1.8367  -0.2908
 E75  H12  H  HCH2  0   0.239   5.7076  -1.3260  -1.9717
 E75  H11  H  HCH2  0   0.220   5.4545  -1.7173  -0.2747
 E75  H14  H  HCH2  0   0.218   3.5573  -0.0953  -2.0480
 E75  H13  H  HCH2  0   0.241   3.2931  -1.7404  -1.4879
 E75  H4   H  HCH1  0   0.242   3.2464  -0.9664   0.8513
 E75  H3   H  HNH1  0   0.384   1.3659   0.7893  -0.5840
 E75  H1   H  HCR6  0   0.268   0.3960  -3.8461   1.5687
 E75  H2   H  HCR6  0   0.270  -2.0060  -3.3066   1.1977
 E75  H16  H  HCH3  0   0.283  -4.8196  -3.4685  -1.4115
 E75  H15  H  HCH3  0   0.273  -3.1319  -3.7089  -0.9474
 E75  H17  H  HCH3  0   0.280  -4.3945  -3.7277   0.2795
 E75  H22  H  HCR6  0   0.255  -3.5853   2.5739  -1.6057
 E75  H21  H  HCR6  0   0.259  -2.5766   4.7635  -1.1051
 E75  H20  H  HCR6  0   0.260  -1.1676   5.0497   0.9098
 E75  H19  H  HCR6  0   0.258  -0.7936   3.1322   2.4296
 E75  H18  H  HCR6  0   0.253  -1.8013   0.9486   1.9368

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
 E75  O2   C10  single    1.413  0.020  1.413
 E75  C9   C8   single    1.525  0.020  1.525
 E75  C9   C10  single    1.525  0.020  1.525
 E75  C8   C7   single    1.526  0.020  1.526
 E75  C10  C11  single    1.521  0.020  1.521
 E75  C7   N4   single    1.445  0.020  1.445
 E75  C7   C12  single    1.530  0.020  1.530
 E75  C11  C12  single    1.525  0.020  1.525
 E75  N4   C4   single    1.344  0.020  1.344
 E75  C14  C13  single    1.480  0.020  1.480
 E75  C4   N3   aromatic  1.339  0.020  1.339
 E75  C4   N2   aromatic  1.339  0.020  1.339
 E75  N3   C5   aromatic  1.323  0.020  1.323
 E75  N2   C3   aromatic  1.323  0.020  1.323
 E75  C13  O1   aromatic  1.330  0.020  1.330
 E75  C13  C2   aromatic  1.364  0.020  1.364
 E75  C5   C6   aromatic  1.383  0.020  1.383
 E75  C3   C2   single    1.461  0.020  1.461
 E75  C3   C6   aromatic  1.396  0.020  1.396
 E75  O1   N1   aromatic  1.361  0.020  1.361
 E75  C2   C1   aromatic  1.429  0.020  1.429
 E75  N1   C1   aromatic  1.302  0.020  1.302
 E75  C1   C15  single    1.469  0.020  1.469
 E75  C15  C20  aromatic  1.393  0.020  1.393
 E75  C15  C16  aromatic  1.393  0.020  1.393
 E75  C20  C19  aromatic  1.388  0.020  1.388
 E75  C16  C17  aromatic  1.386  0.020  1.386
 E75  C19  C18  aromatic  1.388  0.020  1.388
 E75  C17  C18  aromatic  1.390  0.020  1.390
 E75  O2   H10  single    0.850  0.020  0.980
 E75  C10  H9   single    0.970  0.020  1.090
 E75  C9   H8   single    0.970  0.020  1.090
 E75  C9   H7   single    0.970  0.020  1.090
 E75  C8   H6   single    0.970  0.020  1.090
 E75  C8   H5   single    0.970  0.020  1.090
 E75  C11  H12  single    0.970  0.020  1.090
 E75  C11  H11  single    0.970  0.020  1.090
 E75  C12  H14  single    0.970  0.020  1.090
 E75  C12  H13  single    0.970  0.020  1.090
 E75  C7   H4   single    0.970  0.020  1.090
 E75  N4   H3   single    0.860  0.020  1.020
 E75  C5   H1   single    0.930  0.020  1.080
 E75  C6   H2   single    0.930  0.020  1.080
 E75  C14  H16  single    0.970  0.020  1.090
 E75  C14  H15  single    0.970  0.020  1.090
 E75  C14  H17  single    0.970  0.020  1.090
 E75  C20  H22  single    0.930  0.020  1.080
 E75  C19  H21  single    0.930  0.020  1.080
 E75  C18  H20  single    0.930  0.020  1.080
 E75  C17  H19  single    0.930  0.020  1.080
 E75  C16  H18  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
 E75  H10  O2   C10  108.22  3.000
 E75  H9   C10  C11  107.87  3.000
 E75  H9   C10  C9   107.80  3.000
 E75  C11  C10  C9   110.41  3.000
 E75  H9   C10  O2   110.37  3.000
 E75  C11  C10  O2   108.11  3.000
 E75  C9   C10  O2   112.20  3.000
 E75  H7   C9   H8   107.02  3.000
 E75  H7   C9   C8   109.83  3.000
 E75  H8   C9   C8   109.67  3.000
 E75  H7   C9   C10  110.06  3.000
 E75  H8   C9   C10  108.96  3.000
 E75  C8   C9   C10  111.20  3.000
 E75  H5   C8   H6   106.83  3.000
 E75  H5   C8   C7   109.42  3.000
 E75  H6   C8   C7   109.81  3.000
 E75  H5   C8   C9   109.64  3.000
 E75  H6   C8   C9   110.35  3.000
 E75  C7   C8   C9   110.70  3.000
 E75  H11  C11  H12  107.01  3.000
 E75  H11  C11  C12  109.60  3.000
 E75  H12  C11  C12  110.06  3.000
 E75  H11  C11  C10  109.11  3.000
 E75  H12  C11  C10  110.09  3.000
 E75  C12  C11  C10  110.88  3.000
 E75  H13  C12  H14  106.90  3.000
 E75  H13  C12  C7   109.60  3.000
 E75  H14  C12  C7   108.85  3.000
 E75  H13  C12  C11  110.28  3.000
 E75  H14  C12  C11  109.78  3.000
 E75  C7   C12  C11  111.31  3.000
 E75  H4   C7   N4   107.43  3.000
 E75  H4   C7   C12  108.42  3.000
 E75  N4   C7   C12  111.98  3.000
 E75  H4   C7   C8   108.22  3.000
 E75  C12  C7   C8   110.65  3.000
 E75  N4   C7   C8   109.99  3.000
 E75  H3   N4   C4   115.75  3.000
 E75  H3   N4   C7   118.20  3.000
 E75  C4   N4   C7   125.64  3.000
 E75  N3   C4   N2   125.29  3.000
 E75  N2   C4   N4   116.03  3.000
 E75  N3   C4   N4   118.67  3.000
 E75  C3   N2   C4   117.55  3.000
 E75  C5   N3   C4   116.03  3.000
 E75  H1   C5   C6   120.14  3.000
 E75  H1   C5   N3   116.30  3.000
 E75  C6   C5   N3   123.55  3.000
 E75  H2   C6   C3   122.87  3.000
 E75  H2   C6   C5   121.32  3.000
 E75  C3   C6   C5   115.80  3.000
 E75  C2   C3   C6   121.81  3.000
 E75  C6   C3   N2   121.68  3.000
 E75  C2   C3   N2   116.52  3.000
 E75  C1   C2   C13  103.51  3.000
 E75  C1   C2   C3   128.58  3.000
 E75  C13  C2   C3   127.82  3.000
 E75  O1   C13  C14  117.42  3.000
 E75  O1   C13  C2   109.00  3.000
 E75  C14  C13  C2   133.57  3.000
 E75  H17  C14  H15  107.77  3.000
 E75  H17  C14  H16  107.91  3.000
 E75  H15  C14  H16  108.52  3.000
 E75  H17  C14  C13  110.99  3.000
 E75  H15  C14  C13  110.51  3.000
 E75  H16  C14  C13  111.02  3.000
 E75  N1   O1   C13  110.33  3.000
 E75  C15  C1   N1   119.27  3.000
 E75  C15  C1   C2   130.06  3.000
 E75  N1   C1   C2   110.66  3.000
 E75  C1   N1   O1   106.49  3.000
 E75  C16  C15  C20  119.34  3.000
 E75  C16  C15  C1   120.86  3.000
 E75  C20  C15  C1   119.78  3.000
 E75  H22  C20  C19  119.80  3.000
 E75  H22  C20  C15  119.88  3.000
 E75  C19  C20  C15  120.31  3.000
 E75  H21  C19  C18  120.20  3.000
 E75  H21  C19  C20  119.70  3.000
 E75  C18  C19  C20  120.10  3.000
 E75  H20  C18  C17  120.11  3.000
 E75  H20  C18  C19  120.11  3.000
 E75  C17  C18  C19  119.77  3.000
 E75  H19  C17  C16  119.70  3.000
 E75  H19  C17  C18  120.08  3.000
 E75  C16  C17  C18  120.22  3.000
 E75  H18  C16  C17  119.53  3.000
 E75  H18  C16  C15  120.21  3.000
 E75  C17  C16  C15  120.25  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
 E75  CONST_01  C6   C5   N3   C4      0.00   0.0  0
 E75  CONST_02  C2   C3   N2   C4    180.00   0.0  0
 E75  CONST_03  C6   C3   N2   C4      0.00   0.0  0
 E75  CONST_04  C5   N3   C4   N2      0.00   0.0  0
 E75  CONST_07  C5   C6   C3   N2      0.00   0.0  0
 E75  CONST_08  C3   N2   C4   N3      0.00   0.0  0
 E75  CONST_09  C3   C6   C5   N3      0.00   0.0  0
 E75  CONST_10  C2   C3   C6   C5    180.00   0.0  0
 E75  CONST_13  O1   C13  C2   C3    180.00   0.0  0
 E75  CONST_14  N1   C1   C2   C3    180.00   0.0  0
 E75  CONST_15  C15  C1   C2   C3      0.00   0.0  0
 E75  CONST_16  N1   O1   C13  C2      0.00   0.0  0
 E75  CONST_17  O1   N1   C1   C2      0.00   0.0  0
 E75  CONST_20  C1   N1   O1   C13     0.00   0.0  0
 E75  CONST_21  N1   C1   C2   C13     0.00   0.0  0
 E75  CONST_22  C15  C1   C2   C13   180.00   0.0  0
 E75  CONST_23  C1   C2   C13  O1      0.00   0.0  0
 E75  CONST_24  C15  C1   N1   O1    180.00   0.0  0
 E75  CONST_25  C19  C20  C15  C1    180.00   0.0  0
 E75  CONST_26  C17  C16  C15  C1    180.00   0.0  0
 E75  CONST_29  C18  C19  C20  C15     0.00   0.0  0
 E75  CONST_30  C18  C17  C16  C15     0.00   0.0  0
 E75  CONST_31  C17  C16  C15  C20     0.00   0.0  0
 E75  CONST_32  C17  C18  C19  C20     0.00   0.0  0
 E75  CONST_33  C16  C15  C20  C19     0.00   0.0  0
 E75  CONST_34  C16  C17  C18  C19     0.00   0.0  0
 E75  CONST_35  C5   N3   C4   N4    180.00   0.0  0
 E75  CONST_36  C3   N2   C4   N4    180.00   0.0  0
 E75  CONST_37  C14  C13  C2   C3      0.00   0.0  0
 E75  CONST_38  N1   O1   C13  C14   180.00   0.0  0
 E75  CONST_39  C1   C2   C13  C14   180.00   0.0  0
 E75  CONST_40  N3   C4   N4   C7      0.00   0.0  0
 E75  CONST_41  N2   C4   N4   C7    180.00   0.0  0
 E75  CONST_42  H1   C5   N3   C4    180.00   0.0  0
 E75  CONST_43  H2   C6   C3   N2    180.00   0.0  0
 E75  CONST_44  H22  C20  C15  C1      0.00   0.0  0
 E75  CONST_45  H18  C16  C15  C1      0.00   0.0  0
 E75  CONST_46  H21  C19  C20  C15   180.00   0.0  0
 E75  CONST_47  H19  C17  C16  C15   180.00   0.0  0
 E75  CONST_48  H20  C18  C19  C20   180.00   0.0  0
 E75  CONST_49  H3   N4   C4   N2      0.00   0.0  0
 E75  Var_01    C7   C8   C9   C10    56.90  30.0  1
 E75  Var_02    C7   C12  C11  C10   -56.33  30.0  1
 E75  Var_03    H16  C14  C13  C2   -150.23  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
 E75  chir_01  C10  O2  C9   C11  positiv
 E75  chir_02  C7   N4  C12  C8   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
 E75  plan-1  C3   0.020
 E75  plan-1  C2   0.020
 E75  plan-1  C13  0.020
 E75  plan-1  C14  0.020
 E75  plan-1  O1   0.020
 E75  plan-1  C1   0.020
 E75  plan-1  N1   0.020
 E75  plan-1  C15  0.020
 E75  plan-2  N4   0.020
 E75  plan-2  C4   0.020
 E75  plan-2  N2   0.020
 E75  plan-2  N3   0.020
 E75  plan-2  C5   0.020
 E75  plan-2  C6   0.020
 E75  plan-2  C3   0.020
 E75  plan-2  C2   0.020
 E75  plan-2  H1   0.020
 E75  plan-2  H2   0.020
 E75  plan-3  C1   0.020
 E75  plan-3  C15  0.020
 E75  plan-3  C20  0.020
 E75  plan-3  C19  0.020
 E75  plan-3  C18  0.020
 E75  plan-3  C17  0.020
 E75  plan-3  C16  0.020
 E75  plan-3  H22  0.020
 E75  plan-3  H21  0.020
 E75  plan-3  H20  0.020
 E75  plan-3  H19  0.020
 E75  plan-3  H18  0.020
 E75  plan-4  C7   0.020
 E75  plan-4  N4   0.020
 E75  plan-4  C4   0.020
 E75  plan-4  H3   0.020

