# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:51:20 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45
#
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
 K4F  K4F  4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide  ligand  56  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K4F
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
 K4F  C1   C  CR16  0  -0.307   4.8957   1.9642  -0.0552
 K4F  C2   C  CR16  0  -0.241   4.8943   2.9690   0.9028
 K4F  C3   C  CR16  0  -0.262   4.1729   2.8053   2.0770
 K4F  C4   C  CR16  0  -0.242   3.4576   1.6330   2.2873
 K4F  C5   C  CR16  0  -0.280   3.4676   0.6261   1.3332
 K4F  C6   C  CR6   0   0.125   4.1922   0.7830   0.1554
 K4F  C7   C  CR15  0  -0.150   4.2650  -0.2914  -0.8924
 K4F  C8   C  CR5   0   0.190   5.3844  -1.3441  -0.6698
 K4F  C9   C  CH3   0  -0.659   5.6975  -1.6286   0.7887
 K4F  C10  C  CH3   0  -0.669   6.6359  -1.0101  -1.4514
 K4F  O1   O  O     0  -0.467   4.7908  -2.5386  -1.2295
 K4F  C11  C  CR5   0   0.686   3.4658  -2.4320  -1.2868
 K4F  O2   O  O     0  -0.462   2.7517  -3.3465  -1.6056
 K4F  N1   N  NR5   0  -0.629   3.0988  -1.1547  -0.9536
 K4F  C12  C  CR6   0   0.356   1.7914  -0.6703  -1.0879
 K4F  C13  C  CR16  0  -0.281   1.5692   0.5928  -1.6321
 K4F  C14  C  CR16  0  -0.260   0.2829   1.0881  -1.7400
 K4F  C15  C  CR16  0  -0.273   0.7048  -1.4226  -0.6462
 K4F  C16  C  CR16  0  -0.294  -0.5780  -0.9177  -0.7585
 K4F  C17  C  CR6   0  -0.052  -0.8093   0.3469  -1.2973
 K4F  C18  C  C     0   0.538  -2.1694   0.9400  -1.4466
 K4F  O3   O  O     0  -0.460  -2.3914   1.8214  -2.2598
 K4F  N2   N  NH1   0  -0.758  -3.1095   0.4382  -0.6081
 K4F  C19  C  CR6   0   0.344  -4.4602   0.7464  -0.5223
 K4F  C20  C  CR16  0  -0.333  -5.1482   1.6376  -1.3132
 K4F  C21  C  CR16  0  -0.246  -6.5279   1.8474  -1.1106
 K4F  C22  C  CR16  0  -0.332  -7.2233   1.1861  -0.1378
 K4F  C23  C  CR66  0   0.146  -5.1651   0.0379   0.5021
 K4F  C24  C  CR66  0   0.084  -6.5464   0.2633   0.6894
 K4F  C25  C  CR16  0  -0.180  -7.1826  -0.4661   1.7174
 K4F  C26  C  CR16  0  -0.336  -6.4560  -1.3434   2.4726
 K4F  C27  C  CR16  0  -0.057  -5.0825  -1.4927   2.1996
 K4F  N3   N  N     0  -0.458  -4.4624  -0.8320   1.2578
 K4F  H1   H  HCR6  0   0.254   5.4456   2.1034  -0.9791
 K4F  H2   H  HCR6  0   0.259   5.4484   3.8817   0.7257
 K4F  H3   H  HCR6  0   0.260   4.1613   3.5897   2.8223
 K4F  H4   H  HCR6  0   0.259   2.8867   1.5023   3.1975
 K4F  H5   H  HCR6  0   0.257   2.9054  -0.2815   1.5147
 K4F  H6   H  HCR5  0   0.288   4.4285   0.1845  -1.8687
 K4F  H7   H  HCH3  0   0.244   4.8059  -1.8884   1.3605
 K4F  H8   H  HCH3  0   0.258   6.3973  -2.4623   0.8548
 K4F  H9   H  HCH3  0   0.247   6.1607  -0.7640   1.2610
 K4F  H10  H  HCH3  0   0.245   7.0622  -0.0778  -1.0794
 K4F  H11  H  HCH3  0   0.255   7.3897  -1.7882  -1.3327
 K4F  H12  H  HCH3  0   0.251   6.4238  -0.8853  -2.5133
 K4F  H13  H  HCR6  0   0.281   2.3948   1.1970  -1.9822
 K4F  H14  H  HCR6  0   0.266   0.1314   2.0683  -2.1713
 K4F  H15  H  HCR6  0   0.279   0.8499  -2.3964  -0.2036
 K4F  H16  H  HCR6  0   0.259  -1.3936  -1.5483  -0.4270
 K4F  H17  H  HNH1  0   0.420  -2.8262  -0.2266   0.1017
 K4F  H18  H  HCR6  0   0.285  -4.6470   2.1857  -2.0935
 K4F  H19  H  HCR6  0   0.265  -7.0379   2.5559  -1.7500
 K4F  H20  H  HCR6  0   0.262  -8.2817   1.3593   0.0089
 K4F  H21  H  HCR6  0   0.277  -8.2409  -0.3211   1.8964
 K4F  H22  H  HCR6  0   0.277  -6.9125  -1.9169   3.2672
 K4F  H23  H  HCR6  0   0.271  -4.4872  -2.1840   2.7853

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
 K4F  C3   C4   aromatic  1.389  0.020  1.389
 K4F  C3   C2   aromatic  1.388  0.020  1.388
 K4F  C26  C27  aromatic  1.408  0.020  1.408
 K4F  C26  C25  aromatic  1.367  0.020  1.367
 K4F  C4   C5   aromatic  1.387  0.020  1.387
 K4F  C27  N3   aromatic  1.307  0.020  1.307
 K4F  C25  C24  aromatic  1.412  0.020  1.412
 K4F  C2   C1   aromatic  1.388  0.020  1.388
 K4F  N3   C23  aromatic  1.350  0.020  1.350
 K4F  C24  C23  aromatic  1.412  0.020  1.412
 K4F  C24  C22  aromatic  1.412  0.020  1.412
 K4F  C23  C19  aromatic  1.431  0.020  1.431
 K4F  C5   C6   aromatic  1.392  0.020  1.392
 K4F  C22  C21  aromatic  1.366  0.020  1.366
 K4F  C19  N2   single    1.388  0.020  1.388
 K4F  C19  C20  aromatic  1.376  0.020  1.376
 K4F  C1   C6   aromatic  1.391  0.020  1.391
 K4F  C21  C20  aromatic  1.410  0.020  1.410
 K4F  N2   C18  single    1.356  0.020  1.356
 K4F  C6   C7   single    1.503  0.020  1.503
 K4F  C14  C13  aromatic  1.383  0.020  1.383
 K4F  C14  C17  aromatic  1.392  0.020  1.392
 K4F  C13  C12  aromatic  1.393  0.020  1.393
 K4F  C18  C17  single    1.491  0.020  1.491
 K4F  C18  O3   double    1.220  0.020  1.220
 K4F  C17  C16  aromatic  1.394  0.020  1.394
 K4F  C12  N1   single    1.401  0.020  1.401
 K4F  C12  C15  aromatic  1.394  0.020  1.394
 K4F  C7   N1   single    1.452  0.020  1.452
 K4F  C7   C8   single    1.553  0.020  1.553
 K4F  C16  C15  aromatic  1.383  0.020  1.383
 K4F  N1   C11  single    1.370  0.020  1.370
 K4F  O2   C11  double    1.203  0.020  1.203
 K4F  C11  O1   single    1.331  0.020  1.331
 K4F  C9   C8   single    1.519  0.020  1.519
 K4F  O1   C8   single    1.447  0.020  1.447
 K4F  C8   C10  single    1.513  0.020  1.513
 K4F  C1   H1   single    0.930  0.020  1.080
 K4F  C2   H2   single    0.930  0.020  1.080
 K4F  C3   H3   single    0.930  0.020  1.080
 K4F  C4   H4   single    0.930  0.020  1.080
 K4F  C5   H5   single    0.930  0.020  1.080
 K4F  C7   H6   single    0.970  0.020  1.090
 K4F  C9   H7   single    0.970  0.020  1.090
 K4F  C9   H8   single    0.970  0.020  1.090
 K4F  C9   H9   single    0.970  0.020  1.090
 K4F  C10  H10  single    0.970  0.020  1.090
 K4F  C10  H11  single    0.970  0.020  1.090
 K4F  C10  H12  single    0.970  0.020  1.090
 K4F  C13  H13  single    0.930  0.020  1.080
 K4F  C14  H14  single    0.930  0.020  1.080
 K4F  C15  H15  single    0.930  0.020  1.080
 K4F  C16  H16  single    0.930  0.020  1.080
 K4F  N2   H17  single    0.860  0.020  1.020
 K4F  C20  H18  single    0.930  0.020  1.080
 K4F  C21  H19  single    0.930  0.020  1.080
 K4F  C22  H20  single    0.930  0.020  1.080
 K4F  C25  H21  single    0.930  0.020  1.080
 K4F  C26  H22  single    0.930  0.020  1.080
 K4F  C27  H23  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
 K4F  H1   C1   C6   119.65  3.000
 K4F  H1   C1   C2   119.71  3.000
 K4F  C6   C1   C2   120.64  3.000
 K4F  H2   C2   C3   120.27  3.000
 K4F  H2   C2   C1   119.79  3.000
 K4F  C3   C2   C1   119.94  3.000
 K4F  H3   C3   C4   120.13  3.000
 K4F  H3   C3   C2   120.19  3.000
 K4F  C4   C3   C2   119.68  3.000
 K4F  H4   C4   C5   119.64  3.000
 K4F  H4   C4   C3   120.04  3.000
 K4F  C5   C4   C3   120.31  3.000
 K4F  H5   C5   C6   120.44  3.000
 K4F  H5   C5   C4   119.30  3.000
 K4F  C6   C5   C4   120.27  3.000
 K4F  C7   C6   C5   122.33  3.000
 K4F  C7   C6   C1   118.50  3.000
 K4F  C5   C6   C1   119.16  3.000
 K4F  H6   C7   N1   109.86  3.000
 K4F  H6   C7   C8   108.30  3.000
 K4F  N1   C7   C8   100.48  3.000
 K4F  H6   C7   C6   108.49  3.000
 K4F  C8   C7   C6   114.82  3.000
 K4F  N1   C7   C6   114.55  3.000
 K4F  O1   C8   C10  108.78  3.000
 K4F  C10  C8   C9   111.53  3.000
 K4F  O1   C8   C9   107.55  3.000
 K4F  C10  C8   C7   111.88  3.000
 K4F  O1   C8   C7   102.04  3.000
 K4F  C9   C8   C7   114.42  3.000
 K4F  H9   C9   H8   107.93  3.000
 K4F  H9   C9   H7   108.04  3.000
 K4F  H8   C9   H7   108.10  3.000
 K4F  H9   C9   C8   110.83  3.000
 K4F  H8   C9   C8   109.50  3.000
 K4F  H7   C9   C8   112.31  3.000
 K4F  H12  C10  H11  108.81  3.000
 K4F  H12  C10  H10  108.08  3.000
 K4F  H11  C10  H10  107.63  3.000
 K4F  H12  C10  C8   111.57  3.000
 K4F  H11  C10  C8   111.00  3.000
 K4F  H10  C10  C8   109.63  3.000
 K4F  C11  O1   C8   111.05  3.000
 K4F  N1   C11  O2   127.88  3.000
 K4F  O2   C11  O1   122.79  3.000
 K4F  N1   C11  O1   109.33  3.000
 K4F  C12  N1   C11  123.30  3.000
 K4F  C11  N1   C7   110.45  3.000
 K4F  C12  N1   C7   123.23  3.000
 K4F  C15  C12  C13  119.26  3.000
 K4F  C15  C12  N1   120.72  3.000
 K4F  C13  C12  N1   119.99  3.000
 K4F  H13  C13  C14  119.01  3.000
 K4F  H13  C13  C12  120.74  3.000
 K4F  C14  C13  C12  120.24  3.000
 K4F  H14  C14  C17  119.97  3.000
 K4F  H14  C14  C13  119.08  3.000
 K4F  C17  C14  C13  120.95  3.000
 K4F  H15  C15  C16  119.16  3.000
 K4F  H15  C15  C12  120.80  3.000
 K4F  C16  C15  C12  120.03  3.000
 K4F  H16  C16  C17  121.45  3.000
 K4F  H16  C16  C15  117.45  3.000
 K4F  C17  C16  C15  121.09  3.000
 K4F  C18  C17  C16  123.42  3.000
 K4F  C16  C17  C14  118.41  3.000
 K4F  C18  C17  C14  118.16  3.000
 K4F  N2   C18  O3   123.61  3.000
 K4F  O3   C18  C17  121.35  3.000
 K4F  N2   C18  C17  115.04  3.000
 K4F  H17  N2   C19  112.00  3.000
 K4F  H17  N2   C18  118.84  3.000
 K4F  C19  N2   C18  129.10  3.000
 K4F  C23  C19  C20  119.06  3.000
 K4F  C20  C19  N2   126.50  3.000
 K4F  C23  C19  N2   114.43  3.000
 K4F  H18  C20  C21  118.92  3.000
 K4F  H18  C20  C19  120.88  3.000
 K4F  C21  C20  C19  120.20  3.000
 K4F  H19  C21  C22  119.85  3.000
 K4F  H19  C21  C20  118.27  3.000
 K4F  C22  C21  C20  121.88  3.000
 K4F  H20  C22  C24  119.60  3.000
 K4F  H20  C22  C21  121.11  3.000
 K4F  C24  C22  C21  119.30  3.000
 K4F  N3   C23  C24  122.54  3.000
 K4F  C24  C23  C19  119.85  3.000
 K4F  N3   C23  C19  117.61  3.000
 K4F  C25  C24  C23  117.06  3.000
 K4F  C23  C24  C22  119.71  3.000
 K4F  C25  C24  C22  123.24  3.000
 K4F  H21  C25  C26  120.94  3.000
 K4F  H21  C25  C24  119.44  3.000
 K4F  C26  C25  C24  119.63  3.000
 K4F  H22  C26  C27  119.88  3.000
 K4F  H22  C26  C25  121.48  3.000
 K4F  C27  C26  C25  118.65  3.000
 K4F  H23  C27  N3   116.82  3.000
 K4F  H23  C27  C26  119.89  3.000
 K4F  N3   C27  C26  123.29  3.000
 K4F  C27  N3   C23  118.84  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
 K4F  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 K4F  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 K4F  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 K4F  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 K4F  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 K4F  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 K4F  CONST_07  C17  C14  C13  C12     0.00   0.0  0
 K4F  CONST_08  C17  C16  C15  C12     0.00   0.0  0
 K4F  CONST_09  C16  C17  C14  C13     0.00   0.0  0
 K4F  CONST_10  C16  C15  C12  C13     0.00   0.0  0
 K4F  CONST_11  C15  C12  C13  C14     0.00   0.0  0
 K4F  CONST_12  C15  C16  C17  C14     0.00   0.0  0
 K4F  CONST_13  C27  N3   C23  C19   180.00   0.0  0
 K4F  CONST_14  C25  C24  C23  C19   180.00   0.0  0
 K4F  CONST_15  C22  C24  C23  C19     0.00   0.0  0
 K4F  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 K4F  CONST_17  N3   C23  C19  C20   180.00   0.0  0
 K4F  CONST_18  C24  C23  C19  C20     0.00   0.0  0
 K4F  CONST_19  C24  C22  C21  C20     0.00   0.0  0
 K4F  CONST_20  C25  C24  C22  C21   180.00   0.0  0
 K4F  CONST_21  C23  C24  C22  C21     0.00   0.0  0
 K4F  CONST_22  C23  C19  C20  C21     0.00   0.0  0
 K4F  CONST_23  C26  C25  C24  C22   180.00   0.0  0
 K4F  CONST_24  N3   C23  C24  C22   180.00   0.0  0
 K4F  CONST_25  C26  C27  N3   C23     0.00   0.0  0
 K4F  CONST_26  C26  C25  C24  C23     0.00   0.0  0
 K4F  CONST_27  C27  C26  C25  C24     0.00   0.0  0
 K4F  CONST_28  C27  N3   C23  C24     0.00   0.0  0
 K4F  CONST_29  N3   C27  C26  C25     0.00   0.0  0
 K4F  CONST_30  N3   C23  C24  C25     0.00   0.0  0
 K4F  CONST_31  C7   C6   C1   C2    180.00   0.0  0
 K4F  CONST_32  C7   C6   C5   C4    180.00   0.0  0
 K4F  CONST_33  C14  C13  C12  N1    180.00   0.0  0
 K4F  CONST_34  C16  C15  C12  N1    180.00   0.0  0
 K4F  CONST_35  C18  C17  C14  C13   180.00   0.0  0
 K4F  CONST_36  C18  C17  C16  C15   180.00   0.0  0
 K4F  CONST_37  N3   C23  C19  N2      0.00   0.0  0
 K4F  CONST_38  C24  C23  C19  N2    180.00   0.0  0
 K4F  CONST_39  C21  C20  C19  N2    180.00   0.0  0
 K4F  CONST_40  H3   C3   C2   C1    180.00   0.0  0
 K4F  CONST_41  H5   C5   C6   C1    180.00   0.0  0
 K4F  CONST_42  H4   C4   C3   C2    180.00   0.0  0
 K4F  CONST_43  H1   C1   C2   C3    180.00   0.0  0
 K4F  CONST_44  H2   C2   C3   C4    180.00   0.0  0
 K4F  CONST_45  H13  C13  C12  N1      0.00   0.0  0
 K4F  CONST_46  H15  C15  C12  N1      0.00   0.0  0
 K4F  CONST_47  H14  C14  C13  C12   180.00   0.0  0
 K4F  CONST_48  H16  C16  C15  C12   180.00   0.0  0
 K4F  CONST_49  H19  C21  C20  C19   180.00   0.0  0
 K4F  CONST_50  H20  C22  C21  C20   180.00   0.0  0
 K4F  CONST_51  H21  C25  C24  C22     0.00   0.0  0
 K4F  CONST_52  H18  C20  C21  C22   180.00   0.0  0
 K4F  CONST_53  H23  C27  N3   C23   180.00   0.0  0
 K4F  CONST_54  H22  C26  C25  C24   180.00   0.0  0
 K4F  CONST_55  C19  N2   C18  C17   180.00   0.0  0
 K4F  CONST_56  C23  C19  N2   C18   180.00   0.0  0
 K4F  CONST_57  C20  C19  N2   C18     0.00   0.0  0
 K4F  CONST_58  H17  N2   C19  C20   180.00   0.0  0
 K4F  CONST_59  C19  N2   C18  O3      0.00   0.0  0
 K4F  Var_01    C13  C12  N1   C7     22.70  30.0  2
 K4F  Var_02    O1   C11  N1   C7     10.46  30.0  1
 K4F  Var_03    N1   C11  O1   C8      7.63  30.0  1
 K4F  Var_04    N2   C18  C17  C14  -157.47  30.0  2
 K4F  Var_05    H7   C9   C8   C7     52.77  30.0  3
 K4F  Var_06    H10  C10  C8   C7     64.66  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
 K4F  chir_01  C7  C6  N1  C8  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
 K4F  plan-1  C1   0.020
 K4F  plan-1  C2   0.020
 K4F  plan-1  C3   0.020
 K4F  plan-1  C4   0.020
 K4F  plan-1  C5   0.020
 K4F  plan-1  C6   0.020
 K4F  plan-1  C7   0.020
 K4F  plan-1  H1   0.020
 K4F  plan-1  H2   0.020
 K4F  plan-1  H3   0.020
 K4F  plan-1  H4   0.020
 K4F  plan-1  H5   0.020
 K4F  plan-2  N1   0.020
 K4F  plan-2  C12  0.020
 K4F  plan-2  C13  0.020
 K4F  plan-2  C14  0.020
 K4F  plan-2  C15  0.020
 K4F  plan-2  C16  0.020
 K4F  plan-2  C17  0.020
 K4F  plan-2  C18  0.020
 K4F  plan-2  H13  0.020
 K4F  plan-2  H14  0.020
 K4F  plan-2  H15  0.020
 K4F  plan-2  H16  0.020
 K4F  plan-3  N2   0.020
 K4F  plan-3  C19  0.020
 K4F  plan-3  C20  0.020
 K4F  plan-3  C21  0.020
 K4F  plan-3  C22  0.020
 K4F  plan-3  C23  0.020
 K4F  plan-3  C24  0.020
 K4F  plan-3  C25  0.020
 K4F  plan-3  C26  0.020
 K4F  plan-3  C27  0.020
 K4F  plan-3  N3   0.020
 K4F  plan-3  H18  0.020
 K4F  plan-3  H19  0.020
 K4F  plan-3  H20  0.020
 K4F  plan-3  H21  0.020
 K4F  plan-3  H22  0.020
 K4F  plan-3  H23  0.020
 K4F  plan-4  C17  0.020
 K4F  plan-4  C18  0.020
 K4F  plan-4  O3   0.020
 K4F  plan-4  N2   0.020
 K4F  plan-4  C19  0.020
 K4F  plan-4  H17  0.020
 K4F  plan-5  C7   0.020
 K4F  plan-5  C11  0.020
 K4F  plan-5  N1   0.020
 K4F  plan-5  C12  0.020
 K4F  plan-6  O1   0.020
 K4F  plan-6  C11  0.020
 K4F  plan-6  O2   0.020
 K4F  plan-6  N1   0.020

