# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:49:15 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
#
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
 MQY  MQY  (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione  ligand  48  32  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MQY
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
 MQY  N1    N  NR5   0  -0.690   0.3886  -1.1565   0.3364
 MQY  C2    C  CR6   0   0.366  -0.9993  -0.9416   0.2442
 MQY  C3    C  CR5   0   0.768   1.2239  -0.4504   1.2216
 MQY  C4    C  CR5   0   0.562   1.0932  -2.0779  -0.3987
 MQY  C5    C  CR16  0  -0.259  -1.7885  -1.0480   1.3835
 MQY  C6    C  CR16  0  -0.261  -1.5624  -0.6414  -0.9904
 MQY  N7    N  NR5   0  -0.501   2.4650  -0.9540   1.0746
 MQY  O8    O  O     0  -0.465   0.8509   0.4363   1.9522
 MQY  C9    C  CR15  0  -0.218   2.5340  -1.9794   0.0545
 MQY  O10   O  O     0  -0.411   0.6388  -2.8309  -1.2198
 MQY  C11   C  CR16  0  -0.214  -3.1527  -0.8408   1.2935
 MQY  C12   C  CR16  0  -0.213  -2.9279  -0.4460  -1.0921
 MQY  C13   C  CH2   0  -0.450   3.6257  -0.3389   1.6839
 MQY  C14   C  CH3   0  -0.664   3.0485  -3.3187   0.5596
 MQY  C15   C  CR6   0  -0.227  -3.7056  -0.5448   0.0542
 MQY  C16   C  CR6   0   0.223   4.2006   0.7521   0.8120
 MQY  S17   S  S     0   1.121  -5.4423  -0.2977  -0.0686
 MQY  C18   C  CR66  0   0.052   5.2096   0.5009  -0.1570
 MQY  C19   C  CR16  0  -0.380   3.7107   2.0268   0.9153
 MQY  C20   C  CT    0   0.866  -5.5856   1.5302   0.1980
 MQY  O21   O  OS    0  -0.620  -5.8856  -0.5280  -1.4308
 MQY  O22   O  OS    0  -0.620  -6.1161  -0.9104   1.0609
 MQY  C23   C  CR66  0   0.199   5.6245   1.5873  -0.9743
 MQY  C24   C  CR16  0  -0.332   5.8247  -0.7592  -0.3477
 MQY  C25   C  CR16  0  -0.073   4.1981   3.0332   0.0599
 MQY  F26   F  F     0  -0.271  -4.9233   2.1700  -0.7505
 MQY  F27   F  F     0  -0.273  -6.8620   1.8662   0.1535
 MQY  F28   F  F     0  -0.271  -5.0823   1.8494   1.3780
 MQY  N29   N  N     0  -0.431   5.1095   2.8336  -0.8522
 MQY  C30   C  CR16  0  -0.285   6.6156   1.3750  -1.9598
 MQY  C31   C  CR16  0  -0.248   6.7842  -0.9354  -1.3070
 MQY  C32   C  CR16  0  -0.259   7.1809   0.1410  -2.1252
 MQY  H5    H  HCR6  0   0.297  -1.3503  -1.3096   2.3360
 MQY  H6    H  HCR6  0   0.297  -0.9410  -0.5440  -1.8693
 MQY  H9    H  HCR5  0   0.314   3.1329  -1.6415  -0.8000
 MQY  H11   H  HCR6  0   0.304  -3.7670  -0.9342   2.1782
 MQY  H12   H  HCR6  0   0.304  -3.3643  -0.2197  -2.0548
 MQY  H13   H  HCH2  0   0.307   3.3255   0.0790   2.6436
 MQY  H13A  H  HCH2  0   0.292   4.3577  -1.1151   1.9024
 MQY  H14   H  HCH3  0   0.262   3.0139  -4.0549  -0.2411
 MQY  H14A  H  HCH3  0   0.259   4.0838  -3.2427   0.8894
 MQY  H14B  H  HCH3  0   0.253   2.4487  -3.6759   1.3959
 MQY  H19   H  HCR6  0   0.271   2.9475   2.2709   1.6422
 MQY  H24   H  HCR6  0   0.256   5.5511  -1.5984   0.2777
 MQY  H25   H  HCR6  0   0.267   3.8040   4.0401   0.1479
 MQY  H30   H  HCR6  0   0.264   6.9122   2.2141  -2.5760
 MQY  H31   H  HCR6  0   0.267   7.2437  -1.9062  -1.4361
 MQY  H32   H  HCR6  0   0.266   7.9388  -0.0112  -2.8823

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
 MQY  N1   C2    single    1.407  0.020  1.407
 MQY  N1   C3    single    1.407  0.020  1.407
 MQY  N1   C4    single    1.373  0.020  1.373
 MQY  C2   C5    aromatic  1.390  0.020  1.390
 MQY  C2   C6    aromatic  1.390  0.020  1.390
 MQY  C3   N7    single    1.347  0.020  1.347
 MQY  C3   O8    double    1.208  0.020  1.208
 MQY  C4   C9    single    1.514  0.020  1.514
 MQY  C4   O10   double    1.203  0.020  1.203
 MQY  C5   C11   aromatic  1.383  0.020  1.383
 MQY  C6   C12   aromatic  1.383  0.020  1.383
 MQY  N7   C9    single    1.448  0.020  1.448
 MQY  N7   C13   single    1.448  0.020  1.448
 MQY  C9   C14   single    1.521  0.020  1.521
 MQY  C11  C15   aromatic  1.389  0.020  1.389
 MQY  C12  C15   aromatic  1.389  0.020  1.389
 MQY  C13  C16   single    1.510  0.020  1.510
 MQY  C15  S17   single    1.758  0.020  1.758
 MQY  C16  C18   aromatic  1.421  0.020  1.421
 MQY  C16  C19   aromatic  1.369  0.020  1.369
 MQY  S17  C20   single    1.853  0.020  1.853
 MQY  S17  O21   double    1.451  0.020  1.451
 MQY  S17  O22   double    1.451  0.020  1.451
 MQY  C18  C23   aromatic  1.421  0.020  1.421
 MQY  C18  C24   aromatic  1.415  0.020  1.415
 MQY  C19  C25   aromatic  1.408  0.020  1.408
 MQY  C20  F26   single    1.322  0.020  1.322
 MQY  C20  F27   single    1.321  0.020  1.321
 MQY  C20  F28   single    1.322  0.020  1.322
 MQY  C23  N29   aromatic  1.354  0.020  1.354
 MQY  C23  C30   aromatic  1.414  0.020  1.414
 MQY  C24  C31   aromatic  1.368  0.020  1.368
 MQY  C25  N29   aromatic  1.305  0.020  1.305
 MQY  C30  C32   aromatic  1.367  0.020  1.367
 MQY  C31  C32   aromatic  1.409  0.020  1.409
 MQY  C5   H5    single    0.930  0.020  1.080
 MQY  C6   H6    single    0.930  0.020  1.080
 MQY  C9   H9    single    0.970  0.020  1.090
 MQY  C11  H11   single    0.930  0.020  1.080
 MQY  C12  H12   single    0.930  0.020  1.080
 MQY  C13  H13   single    0.970  0.020  1.090
 MQY  C13  H13A  single    0.970  0.020  1.090
 MQY  C14  H14   single    0.970  0.020  1.090
 MQY  C14  H14A  single    0.970  0.020  1.090
 MQY  C14  H14B  single    0.970  0.020  1.090
 MQY  C19  H19   single    0.930  0.020  1.080
 MQY  C24  H24   single    0.930  0.020  1.080
 MQY  C25  H25   single    0.930  0.020  1.080
 MQY  C30  H30   single    0.930  0.020  1.080
 MQY  C31  H31   single    0.930  0.020  1.080
 MQY  C32  H32   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
 MQY  C4    N1   C3    111.64  3.000
 MQY  C4    N1   C2    124.98  3.000
 MQY  C3    N1   C2    123.37  3.000
 MQY  C6    C2   C5    120.97  3.000
 MQY  C6    C2   N1    119.39  3.000
 MQY  C5    C2   N1    119.64  3.000
 MQY  O8    C3   N7    128.66  3.000
 MQY  O8    C3   N1    124.44  3.000
 MQY  N7    C3   N1    106.90  3.000
 MQY  O10   C4   C9    127.20  3.000
 MQY  O10   C4   N1    126.26  3.000
 MQY  C9    C4   N1    106.52  3.000
 MQY  H5    C5   C11   119.58  3.000
 MQY  H5    C5   C2    120.72  3.000
 MQY  C11   C5   C2    119.69  3.000
 MQY  H6    C6   C12   119.68  3.000
 MQY  H6    C6   C2    120.59  3.000
 MQY  C12   C6   C2    119.73  3.000
 MQY  C13   N7   C9    123.99  3.000
 MQY  C13   N7   C3    122.26  3.000
 MQY  C9    N7   C3    112.67  3.000
 MQY  H9    C9   C14   110.20  3.000
 MQY  H9    C9   N7    110.90  3.000
 MQY  C14   C9   N7    113.93  3.000
 MQY  H9    C9   C4    107.85  3.000
 MQY  C14   C9   C4    111.35  3.000
 MQY  N7    C9   C4    102.22  3.000
 MQY  H11   C11  C15   121.49  3.000
 MQY  H11   C11  C5    119.63  3.000
 MQY  C15   C11  C5    118.86  3.000
 MQY  H12   C12  C15   121.60  3.000
 MQY  H12   C12  C6    119.58  3.000
 MQY  C15   C12  C6    118.82  3.000
 MQY  H13A  C13  H13   106.38  3.000
 MQY  H13A  C13  C16   112.02  3.000
 MQY  H13   C13  C16   109.66  3.000
 MQY  H13A  C13  N7    108.69  3.000
 MQY  H13   C13  N7    108.23  3.000
 MQY  C16   C13  N7    111.66  3.000
 MQY  H14B  C14  H14A  108.29  3.000
 MQY  H14B  C14  H14   109.00  3.000
 MQY  H14A  C14  H14   107.47  3.000
 MQY  H14B  C14  C9    110.94  3.000
 MQY  H14A  C14  C9    111.14  3.000
 MQY  H14   C14  C9    109.91  3.000
 MQY  S17   C15  C12   119.04  3.000
 MQY  S17   C15  C11   119.04  3.000
 MQY  C12   C15  C11   121.92  3.000
 MQY  C19   C16  C18   118.02  3.000
 MQY  C19   C16  C13   119.52  3.000
 MQY  C18   C16  C13   122.42  3.000
 MQY  O22   S17  O21   121.46  3.000
 MQY  O22   S17  C20   105.59  3.000
 MQY  O21   S17  C20   105.55  3.000
 MQY  O22   S17  C15   110.18  3.000
 MQY  O21   S17  C15   110.19  3.000
 MQY  C20   S17  C15   101.83  3.000
 MQY  C24   C18  C23   118.44  3.000
 MQY  C24   C18  C16   123.91  3.000
 MQY  C23   C18  C16   117.66  3.000
 MQY  H19   C19  C25   119.42  3.000
 MQY  H19   C19  C16   120.86  3.000
 MQY  C25   C19  C16   119.72  3.000
 MQY  F28   C20  F27   109.67  3.000
 MQY  F28   C20  F26   109.44  3.000
 MQY  F27   C20  F26   109.69  3.000
 MQY  F28   C20  S17   109.71  3.000
 MQY  F27   C20  S17   108.72  3.000
 MQY  F26   C20  S17   109.60  3.000
 MQY  C30   C23  N29   117.89  3.000
 MQY  C30   C23  C18   119.39  3.000
 MQY  N29   C23  C18   122.72  3.000
 MQY  H24   C24  C31   118.87  3.000
 MQY  H24   C24  C18   120.19  3.000
 MQY  C31   C24  C18   120.93  3.000
 MQY  H25   C25  N29   116.90  3.000
 MQY  H25   C25  C19   119.23  3.000
 MQY  N29   C25  C19   123.87  3.000
 MQY  C25   N29  C23   118.00  3.000
 MQY  H30   C30  C32   121.16  3.000
 MQY  H30   C30  C23   118.20  3.000
 MQY  C32   C30  C23   120.64  3.000
 MQY  H31   C31  C32   119.78  3.000
 MQY  H31   C31  C24   119.81  3.000
 MQY  C32   C31  C24   120.41  3.000
 MQY  H32   C32  C31   119.74  3.000
 MQY  H32   C32  C30   120.08  3.000
 MQY  C31   C32  C30   120.18  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
 MQY  CONST_01  C15  C11  C5   C2     0.00   0.0  0
 MQY  CONST_02  C15  C12  C6   C2     0.00   0.0  0
 MQY  CONST_03  C12  C6   C2   C5     0.00   0.0  0
 MQY  CONST_04  C12  C15  C11  C5     0.00   0.0  0
 MQY  CONST_05  C11  C5   C2   C6     0.00   0.0  0
 MQY  CONST_06  C11  C15  C12  C6     0.00   0.0  0
 MQY  CONST_07  N29  C23  C18  C16    0.00   0.0  0
 MQY  CONST_08  C30  C23  C18  C16  180.00   0.0  0
 MQY  CONST_09  C31  C24  C18  C16  180.00   0.0  0
 MQY  CONST_10  N29  C25  C19  C16    0.00   0.0  0
 MQY  CONST_11  C25  C19  C16  C18    0.00   0.0  0
 MQY  CONST_12  C25  N29  C23  C18    0.00   0.0  0
 MQY  CONST_13  C32  C30  C23  C18    0.00   0.0  0
 MQY  CONST_14  C32  C31  C24  C18    0.00   0.0  0
 MQY  CONST_15  C23  C18  C16  C19    0.00   0.0  0
 MQY  CONST_16  C24  C18  C16  C19  180.00   0.0  0
 MQY  CONST_17  C23  N29  C25  C19    0.00   0.0  0
 MQY  CONST_18  C31  C24  C18  C23    0.00   0.0  0
 MQY  CONST_19  C31  C32  C30  C23    0.00   0.0  0
 MQY  CONST_20  N29  C23  C18  C24  180.00   0.0  0
 MQY  CONST_21  C30  C23  C18  C24    0.00   0.0  0
 MQY  CONST_22  C30  C32  C31  C24    0.00   0.0  0
 MQY  CONST_23  C30  C23  N29  C25  180.00   0.0  0
 MQY  CONST_24  C32  C30  C23  N29  180.00   0.0  0
 MQY  CONST_25  C11  C5   C2   N1   180.00   0.0  0
 MQY  CONST_26  C12  C6   C2   N1   180.00   0.0  0
 MQY  CONST_27  C9   N7   C3   N1     0.00   0.0  0
 MQY  CONST_28  N7   C3   N1   C2   180.00   0.0  0
 MQY  CONST_29  C9   C4   N1   C2   180.00   0.0  0
 MQY  CONST_30  C9   C4   N1   C3     0.00   0.0  0
 MQY  CONST_31  N7   C3   N1   C4     0.00   0.0  0
 MQY  CONST_32  S17  C15  C11  C5   180.00   0.0  0
 MQY  CONST_33  S17  C15  C12  C6   180.00   0.0  0
 MQY  CONST_34  C23  C18  C16  C13  180.00   0.0  0
 MQY  CONST_35  C24  C18  C16  C13    0.00   0.0  0
 MQY  CONST_36  C25  C19  C16  C13  180.00   0.0  0
 MQY  CONST_37  C13  N7   C3   N1   180.00   0.0  0
 MQY  CONST_38  O8   C3   N1   C2     0.00   0.0  0
 MQY  CONST_39  O8   C3   N1   C4   180.00   0.0  0
 MQY  CONST_40  C9   N7   C3   O8   180.00   0.0  0
 MQY  CONST_41  H5   C5   C2   N1     0.00   0.0  0
 MQY  CONST_42  H6   C6   C2   N1     0.00   0.0  0
 MQY  CONST_43  H11  C11  C5   C2   180.00   0.0  0
 MQY  CONST_44  H12  C12  C6   C2   180.00   0.0  0
 MQY  CONST_45  H24  C24  C18  C16    0.00   0.0  0
 MQY  CONST_46  H25  C25  C19  C16  180.00   0.0  0
 MQY  CONST_47  H19  C19  C16  C18  180.00   0.0  0
 MQY  CONST_48  H30  C30  C23  C18  180.00   0.0  0
 MQY  CONST_49  H31  C31  C24  C18  180.00   0.0  0
 MQY  CONST_50  H32  C32  C30  C23  180.00   0.0  0
 MQY  CONST_51  C13  N7   C3   O8     0.00   0.0  0
 MQY  Var_01    C5   C2   N1   C3   -55.41  30.0  2
 MQY  Var_02    C16  C13  N7   C3   -86.10  30.0  3
 MQY  Var_03    C18  C16  C13  N7   -90.67  30.0  2
 MQY  Var_04    C20  S17  C15  C11   90.88  30.0  2
 MQY  Var_05    F26  C20  S17  C15   61.11  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
 MQY  chir_01  C9  C4  N7  C14  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
 MQY  plan-1  N1   0.020
 MQY  plan-1  C2   0.020
 MQY  plan-1  C5   0.020
 MQY  plan-1  C6   0.020
 MQY  plan-1  C11  0.020
 MQY  plan-1  C12  0.020
 MQY  plan-1  C15  0.020
 MQY  plan-1  S17  0.020
 MQY  plan-1  H5   0.020
 MQY  plan-1  H6   0.020
 MQY  plan-1  H11  0.020
 MQY  plan-1  H12  0.020
 MQY  plan-2  C13  0.020
 MQY  plan-2  C16  0.020
 MQY  plan-2  C18  0.020
 MQY  plan-2  C19  0.020
 MQY  plan-2  C23  0.020
 MQY  plan-2  C24  0.020
 MQY  plan-2  C25  0.020
 MQY  plan-2  N29  0.020
 MQY  plan-2  C30  0.020
 MQY  plan-2  C31  0.020
 MQY  plan-2  C32  0.020
 MQY  plan-2  H19  0.020
 MQY  plan-2  H24  0.020
 MQY  plan-2  H25  0.020
 MQY  plan-2  H30  0.020
 MQY  plan-2  H31  0.020
 MQY  plan-2  H32  0.020
 MQY  plan-3  N1   0.020
 MQY  plan-3  C2   0.020
 MQY  plan-3  C3   0.020
 MQY  plan-3  C4   0.020
 MQY  plan-3  N7   0.020
 MQY  plan-3  O8   0.020
 MQY  plan-3  C9   0.020
 MQY  plan-3  O10  0.020
 MQY  plan-3  C13  0.020

