# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 13:01:11 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O
#
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
 73U  73U  5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione  ligand  40  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_73U
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
 73U  C10  C  CR16  0  -0.329   3.9325  -1.5254  -0.6435
 73U  C13  C  CR6   0   0.273  -1.1848   0.8910   0.2201
 73U  C15  C  CH3   0  -0.714  -2.6601   2.9420   0.2010
 73U  C17  C  CR16  0  -0.300   1.0976   2.4052  -0.0272
 73U  C20  C  CR5   0   0.566  -3.9089  -1.3588   1.4168
 73U  C02  C  CH3   0  -0.532   7.5203  -0.9105   0.1874
 73U  N04  N  NH1   0  -0.678   6.2782  -1.5638  -0.1313
 73U  C05  C  CR6   0   0.360   5.0786  -0.9162  -0.1026
 73U  C06  C  CR16  0  -0.337   4.9262   0.3516   0.4786
 73U  C07  C  CR16  0  -0.302   3.6841   0.9623   0.5237
 73U  C08  C  CR6   0   0.056   2.5432   0.3589  -0.0036
 73U  C09  C  CR16  0  -0.301   2.7039  -0.9011  -0.5910
 73U  C11  C  CR6   0   0.094   1.2272   1.0174   0.0519
 73U  C12  C  CR16  0  -0.315   0.0563   0.2719   0.1841
 73U  C14  C  CR6   0   0.075  -1.3181   2.2779   0.1458
 73U  C16  C  CR16  0  -0.299  -0.1446   3.0168   0.0262
 73U  N18  N  NR5   0  -0.748  -2.3647   0.1083   0.3832
 73U  C19  C  CH2   0  -0.385  -2.7369  -0.4429   1.6749
 73U  N22  N  NR15  0  -0.810  -4.0491  -1.5313   0.0687
 73U  S23  S  S     0   1.560  -2.8976  -0.7899  -0.8878
 73U  O24  O  OS    0  -0.617  -3.5157   0.0473  -1.8909
 73U  O25  O  OS    0  -0.616  -1.9335  -1.7629  -1.3602
 73U  H1   H  HCR6  0   0.256   4.0184  -2.4963  -1.1178
 73U  H2   H  HCH3  0   0.248  -3.1748   2.7295   1.1394
 73U  H3   H  HCH3  0   0.251  -2.5586   4.0224   0.1154
 73U  H4   H  HCH3  0   0.249  -3.3096   2.5984  -0.6037
 73U  H5   H  HCR6  0   0.256   1.9783   3.0234  -0.1477
 73U  H6   H  HCH3  0   0.232   7.5489  -0.5947   1.2321
 73U  H7   H  HCH3  0   0.258   8.3320  -1.6175   0.0364
 73U  H8   H  HCH3  0   0.222   7.7160  -0.0297  -0.4340
 73U  H9   H  HNH1  0   0.385   6.3404  -2.3558  -0.7482
 73U  H10  H  HCR6  0   0.264   5.7757   0.8640   0.9104
 73U  H11  H  HCR6  0   0.248   3.6086   1.9314   1.0025
 73U  H12  H  HCR6  0   0.247   1.8541  -1.3992  -1.0427
 73U  H13  H  HCR6  0   0.261   0.1108  -0.8044   0.2880
 73U  H14  H  HCR6  0   0.257  -0.2055   4.0962  -0.0375
 73U  H15  H  HCH2  0   0.317  -3.0289   0.3565   2.3566
 73U  H16  H  HCH2  0   0.307  -1.9295  -1.0184   2.1379
 73U  H17  H  HNR5  0   0.459  -4.7368  -2.1531  -0.3445
 73U  O21  O  O     0  -0.416  -4.6022  -1.8692   2.2584

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
 73U  C10  C09  aromatic  1.379  0.020  1.379
 73U  C10  C05  aromatic  1.406  0.020  1.406
 73U  C17  C16  aromatic  1.386  0.020  1.386
 73U  C17  C11  aromatic  1.396  0.020  1.396
 73U  C09  C08  aromatic  1.399  0.020  1.399
 73U  C16  C14  aromatic  1.392  0.020  1.392
 73U  N04  C05  single    1.364  0.020  1.364
 73U  N04  C02  single    1.439  0.020  1.439
 73U  C05  C06  aromatic  1.403  0.020  1.403
 73U  C08  C11  single    1.473  0.020  1.473
 73U  C08  C07  aromatic  1.394  0.020  1.394
 73U  C11  C12  aromatic  1.394  0.020  1.394
 73U  C06  C07  aromatic  1.385  0.020  1.385
 73U  C14  C15  single    1.498  0.020  1.498
 73U  C14  C13  aromatic  1.395  0.020  1.395
 73U  C12  C13  aromatic  1.387  0.020  1.387
 73U  C13  N18  single    1.425  0.020  1.425
 73U  C19  N18  single    1.453  0.020  1.453
 73U  C19  C20  single    1.510  0.020  1.510
 73U  N18  S23  single    1.645  0.020  1.645
 73U  C20  O21  double    1.204  0.020  1.204
 73U  C20  N22  single    1.366  0.020  1.366
 73U  O24  S23  double    1.445  0.020  1.445
 73U  S23  N22  single    1.670  0.020  1.670
 73U  S23  O25  double    1.449  0.020  1.449
 73U  C10  H1   single    0.930  0.020  1.080
 73U  C15  H2   single    0.970  0.020  1.090
 73U  C15  H3   single    0.970  0.020  1.090
 73U  C15  H4   single    0.970  0.020  1.090
 73U  C17  H5   single    0.930  0.020  1.080
 73U  C02  H6   single    0.970  0.020  1.090
 73U  C02  H7   single    0.970  0.020  1.090
 73U  C02  H8   single    0.970  0.020  1.090
 73U  N04  H9   single    0.890  0.020  1.040
 73U  C06  H10  single    0.930  0.020  1.080
 73U  C07  H11  single    0.930  0.020  1.080
 73U  C09  H12  single    0.930  0.020  1.080
 73U  C12  H13  single    0.930  0.020  1.080
 73U  C16  H14  single    0.930  0.020  1.080
 73U  C19  H15  single    0.970  0.020  1.090
 73U  C19  H16  single    0.970  0.020  1.090
 73U  N22  H17  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
 73U  H1   C10  C09  119.52  3.000
 73U  H1   C10  C05  119.46  3.000
 73U  C09  C10  C05  121.02  3.000
 73U  N18  C13  C14  118.22  3.000
 73U  N18  C13  C12  119.90  3.000
 73U  C14  C13  C12  121.84  3.000
 73U  H4   C15  H3   108.08  3.000
 73U  H4   C15  H2   107.01  3.000
 73U  H3   C15  H2   107.75  3.000
 73U  H4   C15  C14  111.53  3.000
 73U  H3   C15  C14  110.70  3.000
 73U  H2   C15  C14  111.58  3.000
 73U  H5   C17  C16  118.79  3.000
 73U  H5   C17  C11  119.89  3.000
 73U  C16  C17  C11  121.32  3.000
 73U  N22  C20  O21  125.25  3.000
 73U  N22  C20  C19  108.97  3.000
 73U  O21  C20  C19  125.78  3.000
 73U  H8   C02  H7   108.10  3.000
 73U  H8   C02  H6   107.79  3.000
 73U  H7   C02  H6   107.55  3.000
 73U  H8   C02  N04  113.18  3.000
 73U  H7   C02  N04  108.57  3.000
 73U  H6   C02  N04  111.46  3.000
 73U  H9   N04  C05  116.18  3.000
 73U  H9   N04  C02  116.10  3.000
 73U  C05  N04  C02  122.62  3.000
 73U  C06  C05  N04  122.24  3.000
 73U  C06  C05  C10  117.54  3.000
 73U  N04  C05  C10  120.21  3.000
 73U  H10  C06  C07  118.84  3.000
 73U  H10  C06  C05  120.53  3.000
 73U  C07  C06  C05  120.63  3.000
 73U  H11  C07  C08  119.82  3.000
 73U  H11  C07  C06  118.12  3.000
 73U  C08  C07  C06  122.06  3.000
 73U  C11  C08  C09  121.41  3.000
 73U  C11  C08  C07  121.57  3.000
 73U  C09  C08  C07  117.03  3.000
 73U  H12  C09  C08  119.91  3.000
 73U  H12  C09  C10  118.34  3.000
 73U  C08  C09  C10  121.73  3.000
 73U  C12  C11  C08  120.99  3.000
 73U  C12  C11  C17  117.31  3.000
 73U  C08  C11  C17  121.69  3.000
 73U  H13  C12  C11  119.89  3.000
 73U  H13  C12  C13  119.09  3.000
 73U  C11  C12  C13  121.00  3.000
 73U  C16  C14  C15  121.54  3.000
 73U  C15  C14  C13  121.61  3.000
 73U  C16  C14  C13  116.85  3.000
 73U  H14  C16  C14  119.13  3.000
 73U  H14  C16  C17  119.21  3.000
 73U  C14  C16  C17  121.66  3.000
 73U  S23  N18  C19  113.37  3.000
 73U  S23  N18  C13  118.66  3.000
 73U  C19  N18  C13  121.48  3.000
 73U  H16  C19  H15  108.58  3.000
 73U  H16  C19  N18  112.75  3.000
 73U  H15  C19  N18  110.26  3.000
 73U  H16  C19  C20  109.03  3.000
 73U  H15  C19  C20  110.11  3.000
 73U  N18  C19  C20  106.08  3.000
 73U  H17  N22  S23  120.39  3.000
 73U  H17  N22  C20  123.26  3.000
 73U  S23  N22  C20  115.99  3.000
 73U  O25  S23  O24  116.57  3.000
 73U  O25  S23  N22  110.32  3.000
 73U  O24  S23  N22  111.08  3.000
 73U  O25  S23  N18  113.76  3.000
 73U  N22  S23  N18   91.33  3.000
 73U  O24  S23  N18  111.00  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
 73U  CONST_01  C11  C08  C09  C10   180.00   0.0  0
 73U  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 73U  CONST_03  C07  C06  C05  C10     0.00   0.0  0
 73U  CONST_04  C17  C16  C14  C13     0.00   0.0  0
 73U  CONST_05  C17  C11  C12  C13     0.00   0.0  0
 73U  CONST_06  C08  C11  C12  C13   180.00   0.0  0
 73U  CONST_09  C08  C09  C10  C05     0.00   0.0  0
 73U  CONST_10  C08  C07  C06  C05     0.00   0.0  0
 73U  CONST_11  C09  C10  C05  C06     0.00   0.0  0
 73U  CONST_12  C09  C08  C07  C06     0.00   0.0  0
 73U  CONST_13  C11  C08  C07  C06   180.00   0.0  0
 73U  CONST_15  C16  C17  C11  C08   180.00   0.0  0
 73U  CONST_17  C14  C16  C17  C11     0.00   0.0  0
 73U  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 73U  CONST_19  C16  C17  C11  C12     0.00   0.0  0
 73U  CONST_20  C16  C14  C13  C12     0.00   0.0  0
 73U  CONST_21  N18  C13  C12  C11   180.00   0.0  0
 73U  CONST_22  N18  C13  C14  C16   180.00   0.0  0
 73U  CONST_23  S23  N22  C20  C19     0.00   0.0  0
 73U  CONST_24  C17  C16  C14  C15   180.00   0.0  0
 73U  CONST_25  C12  C13  C14  C15   180.00   0.0  0
 73U  CONST_26  N18  C13  C14  C15     0.00   0.0  0
 73U  CONST_27  C09  C10  C05  N04   180.00   0.0  0
 73U  CONST_28  C07  C06  C05  N04   180.00   0.0  0
 73U  CONST_29  S23  N22  C20  O21   180.00   0.0  0
 73U  CONST_30  H10  C06  C05  C10   180.00   0.0  0
 73U  CONST_31  H14  C16  C14  C13   180.00   0.0  0
 73U  CONST_32  H13  C12  C11  C17   180.00   0.0  0
 73U  CONST_33  H12  C09  C10  C05   180.00   0.0  0
 73U  CONST_34  H11  C07  C06  C05   180.00   0.0  0
 73U  CONST_35  H1   C10  C05  C06   180.00   0.0  0
 73U  CONST_36  H5   C17  C11  C08     0.00   0.0  0
 73U  CONST_37  H17  N22  C20  C19   180.00   0.0  0
 73U  CONST_38  C02  N04  C05  C10   180.00   0.0  0
 73U  CONST_39  C06  C05  N04  C02     0.00   0.0  0
 73U  Var_01    C20  C19  N18  C13  -172.07  30.0  1
 73U  Var_02    N22  S23  N18  C13   172.02  30.0  1
 73U  Var_03    N18  S23  N22  C20   -13.26  30.0  1
 73U  Var_04    C19  N18  C13  C12    76.12  30.0  2
 73U  Var_05    N22  C20  C19  N18    10.65  30.0  1
 73U  Var_06    H2   C15  C14  C13    60.74  30.0  2
 73U  Var_07    H6   C02  N04  C05    64.97  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
 73U  plan-1  C10  0.020
 73U  plan-1  N04  0.020
 73U  plan-1  C05  0.020
 73U  plan-1  C06  0.020
 73U  plan-1  C07  0.020
 73U  plan-1  C08  0.020
 73U  plan-1  C09  0.020
 73U  plan-1  C11  0.020
 73U  plan-1  H1   0.020
 73U  plan-1  H10  0.020
 73U  plan-1  H11  0.020
 73U  plan-1  H12  0.020
 73U  plan-2  C13  0.020
 73U  plan-2  C15  0.020
 73U  plan-2  C17  0.020
 73U  plan-2  C08  0.020
 73U  plan-2  C11  0.020
 73U  plan-2  C12  0.020
 73U  plan-2  C14  0.020
 73U  plan-2  C16  0.020
 73U  plan-2  N18  0.020
 73U  plan-2  H5   0.020
 73U  plan-2  H13  0.020
 73U  plan-2  H14  0.020
 73U  plan-3  C02  0.020
 73U  plan-3  N04  0.020
 73U  plan-3  C05  0.020
 73U  plan-3  H9   0.020
 73U  plan-4  C13  0.020
 73U  plan-4  N18  0.020
 73U  plan-4  C19  0.020
 73U  plan-4  S23  0.020
 73U  plan-5  C20  0.020
 73U  plan-5  C19  0.020
 73U  plan-5  N22  0.020
 73U  plan-5  S23  0.020
 73U  plan-5  H17  0.020
 73U  plan-5  O21  0.020

