# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:21:56 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S](N)(=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
 EWW  EWW  2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide  ligand  35  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EWW
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
 EWW  CL   CL  CL    0  -0.082  -4.6749  -2.0100  -0.0081
 EWW  C3   C   CR6   0   0.002  -3.3158  -0.9537  -0.0114
 EWW  C4   C   CR6   0  -0.137  -3.4624   0.4331  -0.0257
 EWW  S6   S   S     0   1.385  -5.0675   1.2141   0.0015
 EWW  O8   O   OS    0  -0.640  -4.8272   2.6460  -0.0452
 EWW  N11  N   NC2   0  -0.886  -5.7357   0.6925  -1.3966
 EWW  O7   O   OS    0  -0.647  -5.8260   0.6505   1.1023
 EWW  C5   C   CR16  0  -0.238  -2.3374   1.2422  -0.0308
 EWW  C2   C   CR16  0  -0.201  -2.0547  -1.5168  -0.0113
 EWW  C22  C   CR6   0  -0.001  -0.9246  -0.7028  -0.0173
 EWW  C1   C   CR16  0  -0.266  -1.0720   0.6788  -0.0266
 EWW  C9   C   C     0   0.402   0.4134  -1.3595  -0.0152
 EWW  O12  O   O     0  -0.364   0.5233  -2.5630  -0.0126
 EWW  C10  C   CH2   0  -0.705   1.6274  -0.4693  -0.0156
 EWW  S13  S   S2    0   0.109   3.0879  -1.5334  -0.0208
 EWW  C14  C   CR6   0   0.366   4.3367  -0.3066   0.0051
 EWW  N17  N   NR16  0  -0.689   5.5983  -0.7887   0.0130
 EWW  C18  C   CR6   0   0.552   6.7257   0.0303   0.0407
 EWW  O21  O   O     0  -0.481   7.8426  -0.4616   0.0464
 EWW  C19  C   CR16  0  -0.490   6.3969   1.4265   0.0602
 EWW  C16  C   CR6   0   0.292   5.0988   1.8314   0.0469
 EWW  N15  N   N     0  -0.455   4.0536   0.9516   0.0187
 EWW  C20  C   CH3   0  -0.713   4.7127   3.2718   0.0570
 EWW  H1   H   HNC2  0   0.426  -5.6387   1.3361  -2.1724
 EWW  H2   H   HNC2  0   0.428  -6.6743   0.3262  -1.2976
 EWW  H3   H   HCR6  0   0.302  -2.4403   2.3175  -0.0400
 EWW  H4   H   HCR6  0   0.299  -1.9507  -2.5932  -0.0050
 EWW  H5   H   HCR6  0   0.287  -0.2179   1.3410  -0.0318
 EWW  H6   H   HCH2  0   0.333   1.6311   0.1788  -0.8935
 EWW  H7   H   HCH2  0   0.333   1.6341   0.1728   0.8668
 EWW  H8   H   HCR6  0   0.277   7.2051   2.1434   0.0835
 EWW  H10  H   HCH3  0   0.260   4.1721   3.5212  -0.8574
 EWW  H11  H   HCH3  0   0.259   4.0410   3.4773   0.8914
 EWW  H12  H   HCH3  0   0.251   5.5797   3.9232   0.1353
 EWW  H13  H   HNR6  0   0.431   5.7609  -1.7892   0.0003

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
 EWW  S13  C14  single    1.751  0.020  1.751
 EWW  S13  C10  single    1.807  0.020  1.807
 EWW  N17  C14  single    1.351  0.020  1.351
 EWW  N17  C18  single    1.394  0.020  1.394
 EWW  O21  C18  double    1.220  0.020  1.220
 EWW  C14  N15  double    1.290  0.020  1.290
 EWW  C10  C9   single    1.505  0.020  1.505
 EWW  C18  C19  single    1.435  0.020  1.435
 EWW  O12  C9   double    1.209  0.020  1.209
 EWW  C9   C22  single    1.490  0.020  1.490
 EWW  C1   C22  aromatic  1.389  0.020  1.389
 EWW  C1   C5   aromatic  1.385  0.020  1.385
 EWW  N15  C16  single    1.366  0.020  1.366
 EWW  C22  C2   aromatic  1.393  0.020  1.393
 EWW  C19  C16  double    1.360  0.020  1.360
 EWW  C5   C4   aromatic  1.386  0.020  1.386
 EWW  C16  C20  single    1.491  0.020  1.491
 EWW  C2   C3   aromatic  1.381  0.020  1.381
 EWW  C4   C3   aromatic  1.395  0.020  1.395
 EWW  C4   S6   single    1.785  0.020  1.785
 EWW  C3   CL   single    1.721  0.020  1.721
 EWW  N11  S6   single    1.635  0.020  1.635
 EWW  O8   S6   double    1.453  0.020  1.453
 EWW  S6   O7   double    1.451  0.020  1.451
 EWW  N11  H1   single    0.890  0.020  1.040
 EWW  N11  H2   single    0.890  0.020  1.040
 EWW  C5   H3   single    0.930  0.020  1.080
 EWW  C2   H4   single    0.930  0.020  1.080
 EWW  C1   H5   single    0.930  0.020  1.080
 EWW  C10  H6   single    0.970  0.020  1.090
 EWW  C10  H7   single    0.970  0.020  1.090
 EWW  C19  H8   single    0.930  0.020  1.080
 EWW  C20  H10  single    0.970  0.020  1.090
 EWW  C20  H11  single    0.970  0.020  1.090
 EWW  C20  H12  single    0.970  0.020  1.090
 EWW  N17  H13  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
 EWW  C2   C3   C4   120.09  3.000
 EWW  C4   C3   CL   121.82  3.000
 EWW  C2   C3   CL   118.08  3.000
 EWW  C5   C4   S6   118.33  3.000
 EWW  S6   C4   C3   121.96  3.000
 EWW  C5   C4   C3   119.69  3.000
 EWW  O7   S6   N11  108.13  3.000
 EWW  O7   S6   O8   119.59  3.000
 EWW  N11  S6   O8   110.77  3.000
 EWW  O7   S6   C4   108.16  3.000
 EWW  O8   S6   C4   106.38  3.000
 EWW  N11  S6   C4   102.41  3.000
 EWW  H2   N11  H1   113.18  3.000
 EWW  H2   N11  S6   114.25  3.000
 EWW  H1   N11  S6   114.40  3.000
 EWW  H3   C5   C1   119.47  3.000
 EWW  H3   C5   C4   120.26  3.000
 EWW  C1   C5   C4   120.27  3.000
 EWW  H4   C2   C22  120.25  3.000
 EWW  H4   C2   C3   119.58  3.000
 EWW  C22  C2   C3   120.17  3.000
 EWW  C9   C22  C1   122.24  3.000
 EWW  C1   C22  C2   119.68  3.000
 EWW  C9   C22  C2   118.09  3.000
 EWW  H5   C1   C22  121.70  3.000
 EWW  H5   C1   C5   118.21  3.000
 EWW  C22  C1   C5   120.09  3.000
 EWW  C10  C9   O12  121.03  3.000
 EWW  O12  C9   C22  121.36  3.000
 EWW  C10  C9   C22  117.61  3.000
 EWW  H7   C10  H6   107.52  3.000
 EWW  H7   C10  S13  110.11  3.000
 EWW  H6   C10  S13  110.16  3.000
 EWW  H7   C10  C9   110.65  3.000
 EWW  H6   C10  C9   110.74  3.000
 EWW  S13  C10  C9   107.67  3.000
 EWW  C14  S13  C10   99.43  3.000
 EWW  N15  C14  N17  123.59  3.000
 EWW  N15  C14  S13  121.81  3.000
 EWW  N17  C14  S13  114.60  3.000
 EWW  H13  N17  C18  116.77  3.000
 EWW  H13  N17  C14  120.14  3.000
 EWW  C18  N17  C14  123.09  3.000
 EWW  C19  C18  O21  127.01  3.000
 EWW  C19  C18  N17  112.75  3.000
 EWW  O21  C18  N17  120.23  3.000
 EWW  H8   C19  C16  121.11  3.000
 EWW  H8   C19  C18  118.33  3.000
 EWW  C16  C19  C18  120.56  3.000
 EWW  C20  C16  N15  115.09  3.000
 EWW  C20  C16  C19  122.32  3.000
 EWW  N15  C16  C19  122.59  3.000
 EWW  C16  N15  C14  117.41  3.000
 EWW  H12  C20  H11  108.85  3.000
 EWW  H12  C20  H10  108.57  3.000
 EWW  H11  C20  H10  107.03  3.000
 EWW  H12  C20  C16  111.89  3.000
 EWW  H11  C20  C16  110.28  3.000
 EWW  H10  C20  C16  110.08  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
 EWW  CONST_01  C1   C22  C2   C3      0.00   0.0  0
 EWW  CONST_02  C1   C5   C4   C3      0.00   0.0  0
 EWW  CONST_03  C22  C1   C5   C4      0.00   0.0  0
 EWW  CONST_04  C22  C2   C3   C4      0.00   0.0  0
 EWW  CONST_05  C2   C22  C1   C5      0.00   0.0  0
 EWW  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 EWW  CONST_07  C19  C18  N17  C14     0.00   0.0  0
 EWW  CONST_08  C16  N15  C14  N17     0.00   0.0  0
 EWW  CONST_09  N15  C14  N17  C18     0.00   0.0  0
 EWW  CONST_10  C22  C2   C3   CL    180.00   0.0  0
 EWW  CONST_11  C5   C4   C3   CL    180.00   0.0  0
 EWW  CONST_12  C9   C22  C2   C3    180.00   0.0  0
 EWW  CONST_13  C1   C5   C4   S6    180.00   0.0  0
 EWW  CONST_14  C2   C3   C4   S6    180.00   0.0  0
 EWW  CONST_15  C9   C22  C1   C5    180.00   0.0  0
 EWW  CONST_16  C18  N17  C14  S13   180.00   0.0  0
 EWW  CONST_17  C16  N15  C14  S13   180.00   0.0  0
 EWW  CONST_18  O21  C18  N17  C14   180.00   0.0  0
 EWW  CONST_19  H3   C5   C4   C3    180.00   0.0  0
 EWW  CONST_20  H5   C1   C5   C4    180.00   0.0  0
 EWW  CONST_21  H4   C2   C3   C4    180.00   0.0  0
 EWW  CONST_22  H13  N17  C18  C19   180.00   0.0  0
 EWW  Var_01    N11  S6   C4   C3    -62.76  30.0  2
 EWW  Var_02    C10  C9   C22  C2   -179.73  30.0  2
 EWW  Var_03    N17  C14  S13  C10   179.71  30.0  3
 EWW  Var_04    H10  C20  C16  C19   117.43  30.0  3
 EWW  Var_05    S13  C10  C9   C22  -179.73  30.0  1
 EWW  Var_06    H1   N11  S6   C4    -95.91  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
 EWW  plan-1  CL   0.020
 EWW  plan-1  C3   0.020
 EWW  plan-1  C4   0.020
 EWW  plan-1  S6   0.020
 EWW  plan-1  C5   0.020
 EWW  plan-1  C2   0.020
 EWW  plan-1  C22  0.020
 EWW  plan-1  C1   0.020
 EWW  plan-1  C9   0.020
 EWW  plan-1  H3   0.020
 EWW  plan-1  H4   0.020
 EWW  plan-1  H5   0.020
 EWW  plan-2  S13  0.020
 EWW  plan-2  C14  0.020
 EWW  plan-2  N17  0.020
 EWW  plan-2  C18  0.020
 EWW  plan-2  O21  0.020
 EWW  plan-2  C19  0.020
 EWW  plan-2  C16  0.020
 EWW  plan-2  N15  0.020
 EWW  plan-2  C20  0.020
 EWW  plan-2  H8   0.020
 EWW  plan-2  H13  0.020
 EWW  plan-3  C22  0.020
 EWW  plan-3  C9   0.020
 EWW  plan-3  O12  0.020
 EWW  plan-3  C10  0.020

