# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 16:11:02 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: {4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4
#
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
 KUA  KUA  {4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone  ligand  50  29  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KUA
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
 KUA  C5   C  CH2   0  -0.320   4.4731   0.9624   0.4593
 KUA  C6   C  CH2   0  -0.312   3.5467   1.3668  -0.6808
 KUA  C8   C  C     0   0.527   1.2023   1.8392  -0.2278
 KUA  C10  C  CR16  0  -0.239  -0.7622   0.5625  -1.1472
 KUA  C13  C  CR5   0   0.529  -4.2876   0.2042   0.0749
 KUA  C15  C  CR56  0   0.352  -6.0970  -0.7563  -0.5698
 KUA  C20  C  CR16  0  -0.263  -8.5551  -0.8280   0.5880
 KUA  C21  C  CR16  0  -0.330  -7.5573  -0.1186   1.2377
 KUA  C22  C  CR16  0  -0.269  -2.3268   1.3613   0.9995
 KUA  C26  C  CH2   0  -0.311   3.0038  -0.8867   0.9596
 KUA  C28  C  CH2   0  -0.494   7.1969  -0.5144  -1.1297
 KUA  O1   O  OH1   0  -0.646   7.1810  -0.0161   1.2659
 KUA  C2   C  CT    0   0.117   6.7366  -0.8565   0.2529
 KUA  C3   C  C     0   0.526   5.3255  -1.3810   0.4190
 KUA  N4   N  NT    0  -0.458   4.3664  -0.4676   0.6912
 KUA  N7   N  NT    0  -0.456   2.1815   0.9349  -0.4353
 KUA  C9   C  CR6   0  -0.080  -0.2033   1.3326  -0.1320
 KUA  C11  C  CR16  0  -0.273  -2.0963   0.1957  -1.0970
 KUA  C12  C  CR6   0  -0.043  -2.8869   0.5860  -0.0169
 KUA  O14  O  O     0  -0.455  -4.8014  -0.5585  -0.9159
 KUA  C16  C  CR56  0   0.167  -6.3048  -0.0907   0.6341
 KUA  N17  N  N     0  -0.452  -5.1198   0.5095   1.0095
 KUA  C18  C  CR16  0  -0.340  -7.0721  -1.4699  -1.2359
 KUA  C19  C  CR16  0  -0.268  -8.3181  -1.4909  -0.6229
 KUA  C23  C  CR16  0  -0.251  -1.0004   1.7438   0.9327
 KUA  O24  O  O     0  -0.480   1.4018   3.0439  -0.1578
 KUA  C25  C  CH2   0  -0.320   2.0720  -0.4926  -0.1795
 KUA  O27  O  O     0  -0.485   5.0883  -2.5780   0.3424
 KUA  C29  C  CH2   0  -0.507   7.7272  -1.7349  -0.4357
 KUA  H1   H  HCH2  0   0.289   5.4867   1.2505   0.2040
 KUA  H2   H  HCH2  0   0.255   4.1972   1.4967   1.3727
 KUA  H3   H  HCH2  0   0.277   3.5766   2.4441  -0.8186
 KUA  H4   H  HCH2  0   0.254   3.8922   0.8995  -1.6082
 KUA  H5   H  HCR6  0   0.278  -0.1616   0.2499  -1.9922
 KUA  H6   H  HCR6  0   0.264  -9.5442  -0.8729   1.0240
 KUA  H7   H  HCR6  0   0.268  -7.7434   0.3909   2.1734
 KUA  H8   H  HCR6  0   0.268  -2.9343   1.6712   1.8392
 KUA  H9   H  HCH2  0   0.276   2.9646  -1.9619   1.1100
 KUA  H10  H  HCH2  0   0.256   2.6673  -0.4043   1.8821
 KUA  H11  H  HCH2  0   0.264   6.5032  -0.6465  -1.9509
 KUA  H12  H  HCH2  0   0.269   7.8505   0.3443  -1.2250
 KUA  H13  H  HOH1  0   0.460   7.3398  -0.5483   2.0534
 KUA  H14  H  HCR6  0   0.269  -2.5087  -0.3931  -1.9047
 KUA  H15  H  HCR6  0   0.279  -6.8845  -1.9802  -2.1706
 KUA  H16  H  HCR6  0   0.268  -9.1259  -2.0355  -1.0929
 KUA  H17  H  HCR6  0   0.271  -0.5818   2.3548   1.7216
 KUA  H18  H  HCH2  0   0.259   2.3339  -1.0456  -1.0859
 KUA  H19  H  HCH2  0   0.283   1.0547  -0.7602   0.0929
 KUA  H20  H  HCH2  0   0.258   7.4068  -2.7070  -0.7844
 KUA  H21  H  HCH2  0   0.268   8.7455  -1.6986  -0.0698

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
 KUA  C29  C28  single    1.501  0.020  1.501
 KUA  C29  C2   single    1.492  0.020  1.492
 KUA  C28  C2   single    1.497  0.020  1.497
 KUA  C6   C5   single    1.524  0.020  1.524
 KUA  C6   N7   single    1.453  0.020  1.453
 KUA  C2   C3   single    1.515  0.020  1.515
 KUA  C2   O1   single    1.389  0.020  1.389
 KUA  C5   N4   single    1.453  0.020  1.453
 KUA  N7   C25  single    1.454  0.020  1.454
 KUA  N7   C8   single    1.349  0.020  1.349
 KUA  C25  C26  single    1.524  0.020  1.524
 KUA  C3   N4   single    1.352  0.020  1.352
 KUA  C3   O27  double    1.223  0.020  1.223
 KUA  N4   C26  single    1.451  0.020  1.451
 KUA  O24  C8   double    1.223  0.020  1.223
 KUA  C8   C9   single    1.497  0.020  1.497
 KUA  C10  C9   aromatic  1.391  0.020  1.391
 KUA  C10  C11  aromatic  1.385  0.020  1.385
 KUA  C9   C23  aromatic  1.392  0.020  1.392
 KUA  C11  C12  aromatic  1.394  0.020  1.394
 KUA  C23  C22  aromatic  1.382  0.020  1.382
 KUA  C12  C22  aromatic  1.396  0.020  1.396
 KUA  C12  C13  single    1.455  0.020  1.455
 KUA  O14  C13  aromatic  1.352  0.020  1.352
 KUA  O14  C15  aromatic  1.356  0.020  1.356
 KUA  C13  N17  aromatic  1.288  0.020  1.288
 KUA  C15  C18  aromatic  1.380  0.020  1.380
 KUA  C15  C16  aromatic  1.391  0.020  1.391
 KUA  C18  C19  aromatic  1.389  0.020  1.389
 KUA  N17  C16  aromatic  1.380  0.020  1.380
 KUA  C16  C21  aromatic  1.391  0.020  1.391
 KUA  C19  C20  aromatic  1.401  0.020  1.401
 KUA  C21  C20  aromatic  1.386  0.020  1.386
 KUA  C5   H1   single    0.970  0.020  1.090
 KUA  C5   H2   single    0.970  0.020  1.090
 KUA  C6   H3   single    0.970  0.020  1.090
 KUA  C6   H4   single    0.970  0.020  1.090
 KUA  C10  H5   single    0.930  0.020  1.080
 KUA  C20  H6   single    0.930  0.020  1.080
 KUA  C21  H7   single    0.930  0.020  1.080
 KUA  C22  H8   single    0.930  0.020  1.080
 KUA  C26  H9   single    0.970  0.020  1.090
 KUA  C26  H10  single    0.970  0.020  1.090
 KUA  C28  H11  single    0.970  0.020  1.090
 KUA  C28  H12  single    0.970  0.020  1.090
 KUA  O1   H13  single    0.850  0.020  0.980
 KUA  C11  H14  single    0.930  0.020  1.080
 KUA  C18  H15  single    0.930  0.020  1.080
 KUA  C19  H16  single    0.930  0.020  1.080
 KUA  C23  H17  single    0.930  0.020  1.080
 KUA  C25  H18  single    0.970  0.020  1.090
 KUA  C25  H19  single    0.970  0.020  1.090
 KUA  C29  H20  single    0.970  0.020  1.090
 KUA  C29  H21  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
 KUA  H2   C5   H1   107.62  3.000
 KUA  H2   C5   N4   109.22  3.000
 KUA  H1   C5   N4   111.58  3.000
 KUA  H2   C5   C6   109.99  3.000
 KUA  H1   C5   C6   108.77  3.000
 KUA  N4   C5   C6   109.64  3.000
 KUA  H4   C6   H3   107.89  3.000
 KUA  H4   C6   N7   108.23  3.000
 KUA  H3   C6   N7   110.01  3.000
 KUA  H4   C6   C5   109.19  3.000
 KUA  H3   C6   C5   109.96  3.000
 KUA  N7   C6   C5   111.47  3.000
 KUA  O24  C8   C9   118.86  3.000
 KUA  C9   C8   N7   117.68  3.000
 KUA  O24  C8   N7   123.41  3.000
 KUA  H5   C10  C11  119.10  3.000
 KUA  H5   C10  C9   120.42  3.000
 KUA  C11  C10  C9   120.48  3.000
 KUA  N17  C13  O14  114.83  3.000
 KUA  N17  C13  C12  127.28  3.000
 KUA  O14  C13  C12  117.89  3.000
 KUA  C18  C15  C16  124.03  3.000
 KUA  C16  C15  O14  107.09  3.000
 KUA  C18  C15  O14  128.88  3.000
 KUA  H6   C20  C19  118.92  3.000
 KUA  H6   C20  C21  119.37  3.000
 KUA  C19  C20  C21  121.71  3.000
 KUA  H7   C21  C16  121.40  3.000
 KUA  H7   C21  C20  121.52  3.000
 KUA  C16  C21  C20  117.08  3.000
 KUA  H8   C22  C23  119.82  3.000
 KUA  H8   C22  C12  119.94  3.000
 KUA  C23  C22  C12  120.24  3.000
 KUA  H10  C26  H9   107.98  3.000
 KUA  H10  C26  C25  109.17  3.000
 KUA  H9   C26  C25  109.72  3.000
 KUA  H10  C26  N4   108.51  3.000
 KUA  H9   C26  N4   110.21  3.000
 KUA  C25  C26  N4   111.18  3.000
 KUA  H12  C28  H11  114.61  3.000
 KUA  H12  C28  C29  118.17  3.000
 KUA  H11  C28  C29  118.54  3.000
 KUA  H12  C28  C2   116.61  3.000
 KUA  H11  C28  C2   118.39  3.000
 KUA  C29  C28  C2    59.71  3.000
 KUA  H13  O1   C2   108.33  3.000
 KUA  C29  C2   C3   117.73  3.000
 KUA  C3   C2   O1   115.31  3.000
 KUA  C29  C2   O1   118.69  3.000
 KUA  O1   C2   C28  115.90  3.000
 KUA  C3   C2   C28  117.84  3.000
 KUA  C29  C2   C28   60.28  3.000
 KUA  O27  C3   N4   122.43  3.000
 KUA  O27  C3   C2   120.86  3.000
 KUA  N4   C3   C2   116.68  3.000
 KUA  C3   N4   C26  120.56  3.000
 KUA  C26  N4   C5   112.52  3.000
 KUA  C3   N4   C5   125.50  3.000
 KUA  C25  N7   C8   125.19  3.000
 KUA  C8   N7   C6   120.59  3.000
 KUA  C25  N7   C6   113.10  3.000
 KUA  C23  C9   C10  119.44  3.000
 KUA  C23  C9   C8   119.11  3.000
 KUA  C10  C9   C8   121.18  3.000
 KUA  H14  C11  C12  120.99  3.000
 KUA  H14  C11  C10  118.99  3.000
 KUA  C12  C11  C10  120.02  3.000
 KUA  C11  C12  C22  119.48  3.000
 KUA  C22  C12  C13  119.09  3.000
 KUA  C11  C12  C13  121.43  3.000
 KUA  C15  O14  C13  104.98  3.000
 KUA  N17  C16  C21  131.60  3.000
 KUA  C21  C16  C15  120.04  3.000
 KUA  N17  C16  C15  108.37  3.000
 KUA  C16  N17  C13  104.73  3.000
 KUA  H15  C18  C19  122.01  3.000
 KUA  H15  C18  C15  122.60  3.000
 KUA  C19  C18  C15  115.39  3.000
 KUA  H16  C19  C18  119.07  3.000
 KUA  H16  C19  C20  119.18  3.000
 KUA  C18  C19  C20  121.75  3.000
 KUA  H17  C23  C9   120.19  3.000
 KUA  H17  C23  C22  119.49  3.000
 KUA  C9   C23  C22  120.31  3.000
 KUA  H19  C25  H18  107.91  3.000
 KUA  H19  C25  N7   110.88  3.000
 KUA  H18  C25  N7   109.42  3.000
 KUA  H19  C25  C26  108.75  3.000
 KUA  H18  C25  C26  110.02  3.000
 KUA  N7   C25  C26  109.83  3.000
 KUA  H21  C29  H20  114.70  3.000
 KUA  H21  C29  C2   116.66  3.000
 KUA  H20  C29  C2   118.77  3.000
 KUA  H21  C29  C28  117.47  3.000
 KUA  H20  C29  C28  118.50  3.000
 KUA  C2   C29  C28   60.01  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
 KUA  CONST_01  C22  C23  C9   C10     0.00   0.0  0
 KUA  CONST_02  C22  C12  C11  C10     0.00   0.0  0
 KUA  CONST_03  C13  C12  C11  C10   180.00   0.0  0
 KUA  CONST_04  C23  C22  C12  C13   180.00   0.0  0
 KUA  CONST_05  C18  C15  O14  C13   180.00   0.0  0
 KUA  CONST_06  C16  C15  O14  C13     0.00   0.0  0
 KUA  CONST_07  C15  C16  N17  C13     0.00   0.0  0
 KUA  CONST_08  C21  C16  N17  C13   180.00   0.0  0
 KUA  CONST_09  C12  C13  O14  C15   180.00   0.0  0
 KUA  CONST_10  N17  C13  O14  C15     0.00   0.0  0
 KUA  CONST_11  C20  C19  C18  C15     0.00   0.0  0
 KUA  CONST_12  C20  C21  C16  C15     0.00   0.0  0
 KUA  CONST_13  N17  C16  C21  C20   180.00   0.0  0
 KUA  CONST_14  O14  C15  C16  C21   180.00   0.0  0
 KUA  CONST_15  C18  C15  C16  C21     0.00   0.0  0
 KUA  CONST_16  C18  C19  C20  C21     0.00   0.0  0
 KUA  CONST_17  O14  C13  C12  C22   180.00   0.0  0
 KUA  CONST_18  N17  C13  C12  C22     0.00   0.0  0
 KUA  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 KUA  CONST_20  C12  C22  C23  C9      0.00   0.0  0
 KUA  CONST_21  C23  C9   C10  C11     0.00   0.0  0
 KUA  CONST_22  C23  C22  C12  C11     0.00   0.0  0
 KUA  CONST_23  O14  C13  C12  C11     0.00   0.0  0
 KUA  CONST_24  N17  C13  C12  C11   180.00   0.0  0
 KUA  CONST_25  C16  N17  C13  C12   180.00   0.0  0
 KUA  CONST_26  C16  N17  C13  O14     0.00   0.0  0
 KUA  CONST_27  C19  C18  C15  O14   180.00   0.0  0
 KUA  CONST_28  N17  C16  C15  O14     0.00   0.0  0
 KUA  CONST_29  C19  C18  C15  C16     0.00   0.0  0
 KUA  CONST_30  C19  C20  C21  C16     0.00   0.0  0
 KUA  CONST_31  C18  C15  C16  N17   180.00   0.0  0
 KUA  CONST_32  C11  C10  C9   C8    180.00   0.0  0
 KUA  CONST_33  C22  C23  C9   C8    180.00   0.0  0
 KUA  CONST_35  C9   C8   N7   C6    180.00   0.0  0
 KUA  CONST_36  C2   C3   N4   C26   180.00   0.0  0
 KUA  CONST_38  H17  C23  C9   C10   180.00   0.0  0
 KUA  CONST_39  H14  C11  C12  C13     0.00   0.0  0
 KUA  CONST_40  H8   C22  C12  C13     0.00   0.0  0
 KUA  CONST_41  H16  C19  C18  C15   180.00   0.0  0
 KUA  CONST_42  H7   C21  C16  C15   180.00   0.0  0
 KUA  CONST_43  H15  C18  C19  C20   180.00   0.0  0
 KUA  CONST_44  H5   C10  C11  C12   180.00   0.0  0
 KUA  CONST_45  H6   C20  C21  C16   180.00   0.0  0
 KUA  CONST_47  O24  C8   N7   C6      0.00   0.0  0
 KUA  CONST_48  O27  C3   N4   C26     0.00   0.0  0
 KUA  Var_01    C25  N7   C6   C5    -55.09  30.0  1
 KUA  Var_02    C25  C26  N4   C5     57.13  30.0  1
 KUA  Var_03    C26  N4   C5   C6    -56.15  30.0  1
 KUA  Var_04    C26  C25  N7   C6     54.32  30.0  1
 KUA  Var_05    N7   C6   C5   N4     54.28  30.0  1
 KUA  Var_06    N7   C25  C26  N4    -54.49  30.0  1
 KUA  Var_07    N7   C8   C9   C10   -55.22  30.0  2
 KUA  Var_08    C3   C2   C29  C28   107.91  30.0  1
 KUA  Var_09    N4   C3   C2   C28   -92.90  30.0  3
 KUA  Var_10    H11  C28  C29  C2   -108.00  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
 KUA  chir_01  C2  C28  C3  O1  both

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
 KUA  plan-1  C8   0.020
 KUA  plan-1  C10  0.020
 KUA  plan-1  C13  0.020
 KUA  plan-1  C22  0.020
 KUA  plan-1  C9   0.020
 KUA  plan-1  C11  0.020
 KUA  plan-1  C12  0.020
 KUA  plan-1  C23  0.020
 KUA  plan-1  H5   0.020
 KUA  plan-1  H8   0.020
 KUA  plan-1  H14  0.020
 KUA  plan-1  H17  0.020
 KUA  plan-2  C13  0.020
 KUA  plan-2  C15  0.020
 KUA  plan-2  C20  0.020
 KUA  plan-2  C21  0.020
 KUA  plan-2  C12  0.020
 KUA  plan-2  O14  0.020
 KUA  plan-2  C16  0.020
 KUA  plan-2  N17  0.020
 KUA  plan-2  C18  0.020
 KUA  plan-2  C19  0.020
 KUA  plan-2  H6   0.020
 KUA  plan-2  H7   0.020
 KUA  plan-2  H15  0.020
 KUA  plan-2  H16  0.020
 KUA  plan-3  C6   0.020
 KUA  plan-3  C8   0.020
 KUA  plan-3  N7   0.020
 KUA  plan-3  C9   0.020
 KUA  plan-3  O24  0.020
 KUA  plan-3  C25  0.020
 KUA  plan-4  C5   0.020
 KUA  plan-4  C26  0.020
 KUA  plan-4  C2   0.020
 KUA  plan-4  C3   0.020
 KUA  plan-4  N4   0.020
 KUA  plan-4  O27  0.020

