# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 18:16:27 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3ccccc3)c4ccccc4
#
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
 O5J  O5J  3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione  ligand  50  30  .  2021-08-17  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O5J
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
 O5J  C2   C  CR5   0   0.577  -1.0492  -0.4572  -0.5068
 O5J  C3   C  CR5   0   0.701  -0.7255  -0.9990   1.6905
 O5J  C11  C  CR6   0   0.186  -3.4863  -1.1584  -0.2419
 O5J  C12  C  CR6   0  -0.035   3.4356   0.1660   0.1327
 O5J  C14  C  CR16  0  -0.242   4.1648   1.3508   0.2983
 O5J  C15  C  CR16  0  -0.274   4.1264  -0.9884  -0.2301
 O5J  C16  C  CR6   0   0.399   6.2107   0.2070  -0.2495
 O5J  C17  C  CR16  0  -0.328   5.5268   1.3761   0.1110
 O5J  C18  C  CR16  0  -0.366   5.4981  -0.9801  -0.4207
 O5J  C20  C  CR16  0  -0.292  -2.4275   2.1820   1.0237
 O5J  C21  C  CR16  0  -0.275  -3.3521   1.6558  -1.1293
 O5J  C22  C  CR16  0  -0.317  -3.2575  -2.2527  -1.0671
 O5J  C23  C  CR16  0  -0.275  -4.7720  -0.9397   0.2507
 O5J  C24  C  CH3   0  -0.442   8.2883  -0.8343  -0.7273
 O5J  C25  C  CR16  0  -0.247  -3.6512   2.9943  -1.3292
 O5J  C26  C  CR16  0  -0.239  -4.2998  -3.1107  -1.3998
 O5J  C27  C  CR16  0  -0.244  -5.8090  -1.7982  -0.0757
 O5J  C28  C  CR16  0  -0.241  -2.7332   3.5230   0.8242
 O5J  C29  C  CR16  0  -0.259  -3.3450   3.9325  -0.3509
 O5J  C30  C  CR16  0  -0.260  -5.5758  -2.8875  -0.9068
 O5J  C10  C  CR6   0   0.134  -2.7425   1.2402   0.0523
 O5J  C4   C  CR5   0  -0.140  -2.3774  -0.2267   0.2276
 O5J  C7   C  C     0   0.357   1.9798   0.1755   0.3479
 O5J  N1   N  NR5   0  -0.530  -0.1731  -0.9542   0.4062
 O5J  N5   N  NR15  0  -0.669  -1.9916  -0.5568   1.5801
 O5J  O13  O  O     0  -0.386   1.3720   1.1746   0.6653
 O5J  O19  O  O2    0  -0.458   7.5323   0.3209  -0.4043
 O5J  O8   O  O     0  -0.412  -0.8209  -0.2317  -1.6677
 O5J  O9   O  O     0  -0.465  -0.1371  -1.3743   2.6773
 O5J  H34  H  HCR6  0   0.267   3.6552   2.2623   0.5807
 O5J  H35  H  HCR6  0   0.273   3.6066  -1.9268  -0.3742
 O5J  H36  H  HCR6  0   0.273   6.0813   2.2964   0.2441
 O5J  H37  H  HCR6  0   0.290   5.9900  -1.9005  -0.7014
 O5J  H38  H  HCR6  0   0.256  -1.9477   1.8755   1.9434
 O5J  H39  H  HCR6  0   0.256  -3.6017   0.9321  -1.8942
 O5J  H40  H  HCR6  0   0.258  -2.2746  -2.4580  -1.4700
 O5J  H41  H  HCR6  0   0.262  -4.9680  -0.0908   0.8951
 O5J  H44  H  HCH3  0   0.236   8.1845  -1.6096   0.0347
 O5J  H42  H  HCH3  0   0.236   8.0024  -1.2479  -1.6970
 O5J  H43  H  HCH3  0   0.266   9.3267  -0.5179  -0.7715
 O5J  H45  H  HCR6  0   0.260  -4.1270   3.3057  -2.2499
 O5J  H46  H  HCR6  0   0.263  -4.1075  -3.9556  -2.0480
 O5J  H47  H  HCR6  0   0.262  -6.8003  -1.6149   0.3176
 O5J  H48  H  HCR6  0   0.259  -2.4896   4.2468   1.5910
 O5J  H49  H  HCR6  0   0.260  -3.5835   4.9767  -0.5057
 O5J  H50  H  HCR6  0   0.262  -6.3853  -3.5563  -1.1685
 O5J  H33  H  HCH2  0   0.315   1.3640  -1.5079  -0.8587
 O5J  H32  H  HCH2  0   0.317   1.6125  -1.8997   0.8316
 O5J  H31  H  HNR5  0   0.421  -2.6483  -0.6218   2.3422
 O5J  C6   C  CH2   0  -0.450   1.2247  -1.1351   0.1573

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
 O5J  C24  O19  single    1.418  0.020  1.418
 O5J  O19  C16  single    1.336  0.020  1.336
 O5J  C16  C17  aromatic  1.402  0.020  1.402
 O5J  C16  C18  aromatic  1.395  0.020  1.395
 O5J  C17  C14  aromatic  1.375  0.020  1.375
 O5J  C18  C15  aromatic  1.385  0.020  1.385
 O5J  C14  C12  aromatic  1.401  0.020  1.401
 O5J  C15  C12  aromatic  1.393  0.020  1.393
 O5J  C12  C7   single    1.472  0.020  1.472
 O5J  C7   O13  double    1.212  0.020  1.212
 O5J  C7   C6   single    1.524  0.020  1.524
 O5J  C6   N1   single    1.431  0.020  1.431
 O5J  N1   C2   single    1.359  0.020  1.359
 O5J  N1   C3   single    1.399  0.020  1.399
 O5J  O8   C2   double    1.204  0.020  1.204
 O5J  C25  C21  aromatic  1.386  0.020  1.386
 O5J  C25  C29  aromatic  1.390  0.020  1.390
 O5J  O9   C3   double    1.209  0.020  1.209
 O5J  C21  C10  aromatic  1.393  0.020  1.393
 O5J  C2   C4   single    1.535  0.020  1.535
 O5J  C3   N5   single    1.346  0.020  1.346
 O5J  C29  C28  aromatic  1.387  0.020  1.387
 O5J  C10  C4   single    1.522  0.020  1.522
 O5J  C10  C20  aromatic  1.389  0.020  1.389
 O5J  C4   N5   single    1.445  0.020  1.445
 O5J  C4   C11  single    1.523  0.020  1.523
 O5J  C28  C20  aromatic  1.390  0.020  1.390
 O5J  C22  C11  aromatic  1.390  0.020  1.390
 O5J  C22  C26  aromatic  1.390  0.020  1.390
 O5J  C11  C23  aromatic  1.394  0.020  1.394
 O5J  C26  C30  aromatic  1.386  0.020  1.386
 O5J  C23  C27  aromatic  1.385  0.020  1.385
 O5J  C30  C27  aromatic  1.390  0.020  1.390
 O5J  C14  H34  single    0.930  0.020  1.080
 O5J  C15  H35  single    0.930  0.020  1.080
 O5J  C17  H36  single    0.930  0.020  1.080
 O5J  C18  H37  single    0.930  0.020  1.080
 O5J  C20  H38  single    0.930  0.020  1.080
 O5J  C21  H39  single    0.930  0.020  1.080
 O5J  C22  H40  single    0.930  0.020  1.080
 O5J  C23  H41  single    0.930  0.020  1.080
 O5J  C24  H44  single    0.970  0.020  1.090
 O5J  C24  H42  single    0.970  0.020  1.090
 O5J  C24  H43  single    0.970  0.020  1.090
 O5J  C25  H45  single    0.930  0.020  1.080
 O5J  C26  H46  single    0.930  0.020  1.080
 O5J  C27  H47  single    0.930  0.020  1.080
 O5J  C28  H48  single    0.930  0.020  1.080
 O5J  C29  H49  single    0.930  0.020  1.080
 O5J  C30  H50  single    0.930  0.020  1.080
 O5J  C6   H33  single    0.970  0.020  1.090
 O5J  C6   H32  single    0.970  0.020  1.090
 O5J  N5   H31  single    0.860  0.020  1.020

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
 O5J  O8   C2   N1   126.42  3.000
 O5J  O8   C2   C4   126.65  3.000
 O5J  N1   C2   C4   106.93  3.000
 O5J  O9   C3   N5   128.84  3.000
 O5J  N5   C3   N1   106.60  3.000
 O5J  O9   C3   N1   124.57  3.000
 O5J  C4   C11  C23  117.82  3.000
 O5J  C23  C11  C22  119.03  3.000
 O5J  C4   C11  C22  123.04  3.000
 O5J  C7   C12  C15  122.27  3.000
 O5J  C7   C12  C14  119.48  3.000
 O5J  C15  C12  C14  118.25  3.000
 O5J  H34  C14  C17  119.12  3.000
 O5J  H34  C14  C12  119.88  3.000
 O5J  C17  C14  C12  121.00  3.000
 O5J  H35  C15  C18  117.55  3.000
 O5J  H35  C15  C12  120.99  3.000
 O5J  C18  C15  C12  121.46  3.000
 O5J  O19  C16  C18  124.32  3.000
 O5J  C18  C16  C17  119.48  3.000
 O5J  O19  C16  C17  116.20  3.000
 O5J  H36  C17  C16  119.39  3.000
 O5J  H36  C17  C14  120.41  3.000
 O5J  C16  C17  C14  120.19  3.000
 O5J  H37  C18  C16  121.61  3.000
 O5J  H37  C18  C15  118.78  3.000
 O5J  C16  C18  C15  119.61  3.000
 O5J  H38  C20  C10  120.20  3.000
 O5J  H38  C20  C28  119.54  3.000
 O5J  C10  C20  C28  120.26  3.000
 O5J  H39  C21  C10  120.06  3.000
 O5J  H39  C21  C25  119.61  3.000
 O5J  C10  C21  C25  120.33  3.000
 O5J  H40  C22  C26  118.35  3.000
 O5J  H40  C22  C11  121.34  3.000
 O5J  C26  C22  C11  120.30  3.000
 O5J  H41  C23  C27  119.35  3.000
 O5J  H41  C23  C11  119.99  3.000
 O5J  C27  C23  C11  120.66  3.000
 O5J  H43  C24  H42  108.93  3.000
 O5J  H43  C24  H44  109.03  3.000
 O5J  H42  C24  H44  109.01  3.000
 O5J  H43  C24  O19  106.35  3.000
 O5J  H42  C24  O19  111.79  3.000
 O5J  H44  C24  O19  111.64  3.000
 O5J  H45  C25  C29  120.10  3.000
 O5J  H45  C25  C21  119.71  3.000
 O5J  C29  C25  C21  120.19  3.000
 O5J  H46  C26  C30  120.16  3.000
 O5J  H46  C26  C22  119.46  3.000
 O5J  C30  C26  C22  120.38  3.000
 O5J  H47  C27  C30  120.25  3.000
 O5J  H47  C27  C23  119.68  3.000
 O5J  C30  C27  C23  120.07  3.000
 O5J  H48  C28  C29  120.14  3.000
 O5J  H48  C28  C20  119.61  3.000
 O5J  C29  C28  C20  120.24  3.000
 O5J  H49  C29  C28  120.23  3.000
 O5J  H49  C29  C25  120.14  3.000
 O5J  C28  C29  C25  119.63  3.000
 O5J  H50  C30  C27  120.23  3.000
 O5J  H50  C30  C26  120.21  3.000
 O5J  C27  C30  C26  119.56  3.000
 O5J  C4   C10  C21  119.36  3.000
 O5J  C4   C10  C20  121.24  3.000
 O5J  C21  C10  C20  119.35  3.000
 O5J  N5   C4   C10  113.09  3.000
 O5J  N5   C4   C11  110.08  3.000
 O5J  C10  C4   C11  112.31  3.000
 O5J  C11  C4   C2   113.00  3.000
 O5J  N5   C4   C2   100.51  3.000
 O5J  C10  C4   C2   107.29  3.000
 O5J  O13  C7   C6   119.55  3.000
 O5J  C6   C7   C12  117.78  3.000
 O5J  O13  C7   C12  122.67  3.000
 O5J  C6   N1   C3   122.77  3.000
 O5J  C3   N1   C2   111.96  3.000
 O5J  C6   N1   C2   123.97  3.000
 O5J  H31  N5   C4   123.26  3.000
 O5J  H31  N5   C3   121.98  3.000
 O5J  C4   N5   C3   113.78  3.000
 O5J  C24  O19  C16  118.98  3.000
 O5J  H32  C6   H33  106.90  3.000
 O5J  H32  C6   N1   109.17  3.000
 O5J  H33  C6   N1   109.25  3.000
 O5J  H32  C6   C7   110.45  3.000
 O5J  H33  C6   C7   110.30  3.000
 O5J  N1   C6   C7   110.69  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
 O5J  CONST_01  C30  C26  C22  C11     0.00   0.0  0
 O5J  CONST_02  C30  C27  C23  C11     0.00   0.0  0
 O5J  CONST_03  C16  C17  C14  C12     0.00   0.0  0
 O5J  CONST_04  C16  C18  C15  C12     0.00   0.0  0
 O5J  CONST_05  C18  C16  C17  C14     0.00   0.0  0
 O5J  CONST_06  C18  C15  C12  C14     0.00   0.0  0
 O5J  CONST_07  C17  C16  C18  C15     0.00   0.0  0
 O5J  CONST_08  C17  C14  C12  C15     0.00   0.0  0
 O5J  CONST_09  C25  C21  C10  C20     0.00   0.0  0
 O5J  CONST_10  C25  C29  C28  C20     0.00   0.0  0
 O5J  CONST_11  C28  C29  C25  C21     0.00   0.0  0
 O5J  CONST_12  C28  C20  C10  C21     0.00   0.0  0
 O5J  CONST_13  C27  C23  C11  C22     0.00   0.0  0
 O5J  CONST_14  C27  C30  C26  C22     0.00   0.0  0
 O5J  CONST_15  C26  C22  C11  C23     0.00   0.0  0
 O5J  CONST_16  C26  C30  C27  C23     0.00   0.0  0
 O5J  CONST_17  C10  C21  C25  C29     0.00   0.0  0
 O5J  CONST_18  C10  C20  C28  C29     0.00   0.0  0
 O5J  CONST_19  C4   C10  C21  C25   180.00   0.0  0
 O5J  CONST_20  C4   C11  C22  C26   180.00   0.0  0
 O5J  CONST_21  C4   C11  C23  C27   180.00   0.0  0
 O5J  CONST_22  C4   C10  C20  C28   180.00   0.0  0
 O5J  CONST_23  N5   C3   N1   C2      0.00   0.0  0
 O5J  CONST_24  C3   N5   C4   C2      0.00   0.0  0
 O5J  CONST_25  C4   C2   N1   C3      0.00   0.0  0
 O5J  CONST_26  N1   C3   N5   C4      0.00   0.0  0
 O5J  CONST_27  N5   C4   C2   N1      0.00   0.0  0
 O5J  CONST_28  O19  C16  C17  C14   180.00   0.0  0
 O5J  CONST_29  O19  C16  C18  C15   180.00   0.0  0
 O5J  CONST_30  C7   C12  C14  C17   180.00   0.0  0
 O5J  CONST_31  C7   C12  C15  C18   180.00   0.0  0
 O5J  CONST_32  O9   C3   N1   C2    180.00   0.0  0
 O5J  CONST_33  O8   C2   N1   C3    180.00   0.0  0
 O5J  CONST_34  C6   N1   C2   C4    180.00   0.0  0
 O5J  CONST_35  O9   C3   N5   C4    180.00   0.0  0
 O5J  CONST_36  N5   C3   N1   C6    180.00   0.0  0
 O5J  CONST_37  H46  C26  C22  C11   180.00   0.0  0
 O5J  CONST_38  H47  C27  C23  C11   180.00   0.0  0
 O5J  CONST_39  H36  C17  C14  C12   180.00   0.0  0
 O5J  CONST_40  H37  C18  C15  C12   180.00   0.0  0
 O5J  CONST_41  H35  C15  C12  C14   180.00   0.0  0
 O5J  CONST_42  H34  C14  C12  C15   180.00   0.0  0
 O5J  CONST_43  H39  C21  C10  C20   180.00   0.0  0
 O5J  CONST_44  H49  C29  C28  C20   180.00   0.0  0
 O5J  CONST_45  H38  C20  C10  C21   180.00   0.0  0
 O5J  CONST_46  H41  C23  C11  C22   180.00   0.0  0
 O5J  CONST_47  H50  C30  C26  C22   180.00   0.0  0
 O5J  CONST_48  H40  C22  C11  C23   180.00   0.0  0
 O5J  CONST_49  H48  C28  C29  C25   180.00   0.0  0
 O5J  CONST_50  H45  C25  C29  C28   180.00   0.0  0
 O5J  CONST_51  H31  N5   C4   C2    180.00   0.0  0
 O5J  CONST_52  O8   C2   N1   C6      0.00   0.0  0
 O5J  CONST_53  O9   C3   N1   C6      0.00   0.0  0
 O5J  Var_01    C21  C10  C4   C2     81.15  30.0  2
 O5J  Var_02    C22  C11  C4   C2     10.88  30.0  2
 O5J  Var_03    C10  C4   N5   C3   -117.89  30.0  1
 O5J  Var_04    N1   C2   C4   C11  -112.64  30.0  1
 O5J  Var_05    C7   C6   N1   C2     81.95  30.0  3
 O5J  Var_06    N1   C6   C7   C12   179.88  30.0  3
 O5J  Var_07    O13  C7   C12  C14     0.06  30.0  2
 O5J  Var_08    H44  C24  O19  C16   -59.37  30.0  3

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
 O5J  plan-1  C12  0.020
 O5J  plan-1  C7   0.020
 O5J  plan-1  O13  0.020
 O5J  plan-1  C6   0.020
 O5J  plan-2  C12  0.020
 O5J  plan-2  C14  0.020
 O5J  plan-2  C15  0.020
 O5J  plan-2  C16  0.020
 O5J  plan-2  C17  0.020
 O5J  plan-2  C18  0.020
 O5J  plan-2  C7   0.020
 O5J  plan-2  O19  0.020
 O5J  plan-2  H34  0.020
 O5J  plan-2  H35  0.020
 O5J  plan-2  H36  0.020
 O5J  plan-2  H37  0.020
 O5J  plan-3  C11  0.020
 O5J  plan-3  C22  0.020
 O5J  plan-3  C23  0.020
 O5J  plan-3  C26  0.020
 O5J  plan-3  C27  0.020
 O5J  plan-3  C30  0.020
 O5J  plan-3  C4   0.020
 O5J  plan-3  H40  0.020
 O5J  plan-3  H41  0.020
 O5J  plan-3  H46  0.020
 O5J  plan-3  H47  0.020
 O5J  plan-3  H50  0.020
 O5J  plan-4  C20  0.020
 O5J  plan-4  C21  0.020
 O5J  plan-4  C25  0.020
 O5J  plan-4  C28  0.020
 O5J  plan-4  C29  0.020
 O5J  plan-4  C10  0.020
 O5J  plan-4  C4   0.020
 O5J  plan-4  H38  0.020
 O5J  plan-4  H39  0.020
 O5J  plan-4  H45  0.020
 O5J  plan-4  H48  0.020
 O5J  plan-4  H49  0.020
 O5J  plan-5  C2   0.020
 O5J  plan-5  C3   0.020
 O5J  plan-5  C4   0.020
 O5J  plan-5  N1   0.020
 O5J  plan-5  N5   0.020
 O5J  plan-5  O8   0.020
 O5J  plan-5  O9   0.020
 O5J  plan-5  H31  0.020
 O5J  plan-5  C6   0.020

