# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:05:17 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1
#
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
 QYA  QYA  2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide  ligand  34  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QYA
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
 QYA  C12   C  CR16  0   0.102   4.5256  -0.1101  -1.5102
 QYA  C14   C  CR6   0   0.567   5.9922   1.1477  -0.0736
 QYA  C16   C  CR6   0   0.738   4.0837  -0.1370   0.8387
 QYA  C01   C  CR16  0  -0.200  -2.8282   0.7993  -0.0148
 QYA  C02   C  CR16  0  -0.304  -1.4859   0.4916  -0.1349
 QYA  C03   C  CR6   0   0.400  -1.0851  -0.8471  -0.1982
 QYA  C04   C  CR16  0  -0.337  -2.0522  -1.8539  -0.1408
 QYA  C05   C  CR16  0  -0.224  -3.3928  -1.5428  -0.0224
 QYA  C06   C  CR6   0  -0.230  -3.7781  -0.2119   0.0387
 QYA  C08   C  C     0   0.556   1.3611  -0.5110  -0.4546
 QYA  C13   C  CR16  0  -0.506   5.5918   0.6968  -1.3841
 QYA  N07   N  NH1   0  -0.748   0.2393  -1.2593  -0.3090
 QYA  N11   N  NR6   0  -0.512   3.7983  -0.5518  -0.4450
 QYA  N15   N  NR16  0  -0.731   5.1794   0.6743   0.9475
 QYA  N22   N  NC2   0  -0.886  -5.7993   0.9248  -1.2239
 QYA  O10   O  O     0  -0.438   1.3996   0.6995  -0.4809
 QYA  O17   O  O     0  -0.474   3.4132  -0.4765   1.7905
 QYA  O18   O  O     0  -0.463   6.9366   1.8732   0.1758
 QYA  O20   O  OS    0  -0.653  -6.2293  -1.0143   0.4489
 QYA  O21   O  OS    0  -0.669  -5.6028   1.2767   1.2227
 QYA  S19   S  S     0   1.360  -5.4778   0.2156   0.2331
 QYA  H121  H  HCR6  0   0.325   4.1963  -0.4638  -2.4766
 QYA  H011  H  HCR6  0   0.288  -3.1217   1.8394   0.0370
 QYA  H021  H  HCR6  0   0.297  -0.7672   1.2922  -0.1710
 QYA  H041  H  HCR6  0   0.287  -1.7537  -2.8937  -0.1915
 QYA  H051  H  HCR6  0   0.288  -4.1218  -2.3396   0.0196
 QYA  H092  H  HCH2  0   0.316   2.6227  -2.2041   0.0571
 QYA  H091  H  HCH2  0   0.330   2.6266  -1.7669  -1.6391
 QYA  H131  H  HCR6  0   0.295   6.1494   1.0104  -2.2525
 QYA  H071  H  HNH1  0   0.429   0.3706  -2.2608  -0.3032
 QYA  H1    H  HNR6  0   0.428   5.4067   0.9732   1.8881
 QYA  H221  H  HNC2  0   0.415  -5.8402   0.2551  -1.9855
 QYA  H222  H  HNC2  0   0.419  -6.6575   1.4679  -1.1900
 QYA  C09   C  CH2   0  -0.462   2.6170  -1.3559  -0.6282

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
 QYA  O18  C14   double    1.217  0.020  1.217
 QYA  N15  C14   single    1.388  0.020  1.388
 QYA  N15  C16   single    1.368  0.020  1.368
 QYA  C14  C13   single    1.443  0.020  1.443
 QYA  O17  C16   double    1.213  0.020  1.213
 QYA  C16  N11   single    1.379  0.020  1.379
 QYA  C13  C12   double    1.343  0.020  1.343
 QYA  N11  C12   single    1.363  0.020  1.363
 QYA  N11  C09   single    1.441  0.020  1.441
 QYA  C09  C08   single    1.524  0.020  1.524
 QYA  O10  C08   double    1.211  0.020  1.211
 QYA  C08  N07   single    1.356  0.020  1.356
 QYA  N07  C03   single    1.391  0.020  1.391
 QYA  C03  C02   aromatic  1.399  0.020  1.399
 QYA  C03  C04   aromatic  1.397  0.020  1.397
 QYA  C02  C01   aromatic  1.382  0.020  1.382
 QYA  C04  C05   aromatic  1.381  0.020  1.381
 QYA  C01  C06   aromatic  1.388  0.020  1.388
 QYA  C05  C06   aromatic  1.387  0.020  1.387
 QYA  C06  S19   single    1.763  0.020  1.763
 QYA  N22  S19   single    1.652  0.020  1.652
 QYA  O20  S19   double    1.457  0.020  1.457
 QYA  S19  O21   double    1.456  0.020  1.456
 QYA  C12  H121  single    0.930  0.020  1.080
 QYA  C01  H011  single    0.930  0.020  1.080
 QYA  C02  H021  single    0.930  0.020  1.080
 QYA  C04  H041  single    0.930  0.020  1.080
 QYA  C05  H051  single    0.930  0.020  1.080
 QYA  C09  H092  single    0.970  0.020  1.090
 QYA  C09  H091  single    0.970  0.020  1.090
 QYA  C13  H131  single    0.930  0.020  1.080
 QYA  N07  H071  single    0.860  0.020  1.020
 QYA  N15  H1    single    0.860  0.020  1.020
 QYA  N22  H221  single    0.890  0.020  1.040
 QYA  N22  H222  single    0.890  0.020  1.040

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
 QYA  H121  C12  N11   115.48  3.000
 QYA  H121  C12  C13   121.51  3.000
 QYA  N11   C12  C13   123.01  3.000
 QYA  O18   C14  N15   120.46  3.000
 QYA  N15   C14  C13   113.52  3.000
 QYA  O18   C14  C13   126.02  3.000
 QYA  O17   C16  N15   123.13  3.000
 QYA  O17   C16  N11   122.14  3.000
 QYA  N15   C16  N11   114.73  3.000
 QYA  H011  C01  C06   120.84  3.000
 QYA  H011  C01  C02   118.79  3.000
 QYA  C06   C01  C02   120.37  3.000
 QYA  H021  C02  C03   121.26  3.000
 QYA  H021  C02  C01   119.05  3.000
 QYA  C03   C02  C01   119.68  3.000
 QYA  N07   C03  C04   116.66  3.000
 QYA  C04   C03  C02   119.30  3.000
 QYA  N07   C03  C02   124.04  3.000
 QYA  H041  C04  C05   119.19  3.000
 QYA  H041  C04  C03   119.94  3.000
 QYA  C05   C04  C03   120.86  3.000
 QYA  H051  C05  C06   121.22  3.000
 QYA  H051  C05  C04   119.47  3.000
 QYA  C06   C05  C04   119.31  3.000
 QYA  S19   C06  C05   120.35  3.000
 QYA  S19   C06  C01   119.15  3.000
 QYA  C05   C06  C01   120.47  3.000
 QYA  O10   C08  N07   125.44  3.000
 QYA  N07   C08  C09   112.84  3.000
 QYA  O10   C08  C09   121.70  3.000
 QYA  H131  C13  C14   119.80  3.000
 QYA  H131  C13  C12   120.63  3.000
 QYA  C14   C13  C12   119.57  3.000
 QYA  H071  N07  C08   116.11  3.000
 QYA  H071  N07  C03   114.64  3.000
 QYA  C08   N07  C03   129.23  3.000
 QYA  C09   N11  C16   117.13  3.000
 QYA  C09   N11  C12   121.26  3.000
 QYA  C16   N11  C12   121.29  3.000
 QYA  H1    N15  C16   115.39  3.000
 QYA  H1    N15  C14   116.81  3.000
 QYA  C16   N15  C14   127.79  3.000
 QYA  H222  N22  H221  110.11  3.000
 QYA  H222  N22  S19   111.36  3.000
 QYA  H221  N22  S19   112.73  3.000
 QYA  O21   S19  O20   118.04  3.000
 QYA  O21   S19  N22   105.65  3.000
 QYA  O20   S19  N22   113.11  3.000
 QYA  O21   S19  C06   109.53  3.000
 QYA  O20   S19  C06   107.98  3.000
 QYA  N22   S19  C06   101.21  3.000
 QYA  H091  C09  H092  106.81  3.000
 QYA  H091  C09  N11   108.72  3.000
 QYA  H092  C09  N11   110.48  3.000
 QYA  H091  C09  C08   108.76  3.000
 QYA  H092  C09  C08   111.35  3.000
 QYA  N11   C09  C08   110.60  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
 QYA  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 QYA  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 QYA  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 QYA  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 QYA  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 QYA  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 QYA  CONST_07  N15   C16  N11  C12     0.00   0.0  0
 QYA  CONST_08  N11   C16  N15  C14     0.00   0.0  0
 QYA  CONST_09  C13   C14  N15  C16     0.00   0.0  0
 QYA  CONST_10  N07   C03  C02  C01   180.00   0.0  0
 QYA  CONST_11  S19   C06  C01  C02   180.00   0.0  0
 QYA  CONST_12  S19   C06  C05  C04   180.00   0.0  0
 QYA  CONST_13  N07   C03  C04  C05   180.00   0.0  0
 QYA  CONST_14  O17   C16  N11  C12   180.00   0.0  0
 QYA  CONST_15  O17   C16  N15  C14   180.00   0.0  0
 QYA  CONST_16  O18   C14  N15  C16   180.00   0.0  0
 QYA  CONST_17  N15   C16  N11  C09   180.00   0.0  0
 QYA  CONST_18  H051  C05  C06  C01   180.00   0.0  0
 QYA  CONST_19  H041  C04  C03  C02   180.00   0.0  0
 QYA  CONST_20  H011  C01  C02  C03   180.00   0.0  0
 QYA  CONST_21  H021  C02  C03  C04   180.00   0.0  0
 QYA  CONST_22  H1    N15  C14  C13   180.00   0.0  0
 QYA  CONST_23  C08   N07  C03  C02     0.00   0.0  0
 QYA  CONST_24  C08   N07  C03  C04   180.00   0.0  0
 QYA  CONST_25  O17   C16  N11  C09     0.00   0.0  0
 QYA  CONST_26  H071  N07  C03  C02   180.00   0.0  0
 QYA  CONST_27  C09   C08  N07  C03   180.00   0.0  0
 QYA  CONST_28  O10   C08  N07  C03     0.00   0.0  0
 QYA  Var_01    C08   C09  N11  C12  -102.02  30.0  3
 QYA  Var_02    N22   S19  C06  C01    68.92  30.0  2
 QYA  Var_03    N11   C09  C08  N07  -165.68  30.0  2
 QYA  Var_04    H221  N22  S19  C06    72.04  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
 QYA  plan-1  C01   0.020
 QYA  plan-1  C02   0.020
 QYA  plan-1  C03   0.020
 QYA  plan-1  C04   0.020
 QYA  plan-1  C05   0.020
 QYA  plan-1  C06   0.020
 QYA  plan-1  N07   0.020
 QYA  plan-1  S19   0.020
 QYA  plan-1  H011  0.020
 QYA  plan-1  H021  0.020
 QYA  plan-1  H041  0.020
 QYA  plan-1  H051  0.020
 QYA  plan-2  C12   0.020
 QYA  plan-2  C14   0.020
 QYA  plan-2  C16   0.020
 QYA  plan-2  C13   0.020
 QYA  plan-2  N11   0.020
 QYA  plan-2  N15   0.020
 QYA  plan-2  O17   0.020
 QYA  plan-2  O18   0.020
 QYA  plan-2  H121  0.020
 QYA  plan-2  H131  0.020
 QYA  plan-2  H1    0.020
 QYA  plan-2  C09   0.020
 QYA  plan-3  C03   0.020
 QYA  plan-3  C08   0.020
 QYA  plan-3  N07   0.020
 QYA  plan-3  O10   0.020
 QYA  plan-3  H071  0.020
 QYA  plan-3  C09   0.020

