# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:20:01 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1=CC(=O)NC(=N1)SCC(=O)c2ccc(Cl)c(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
 EWZ  EWZ  5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide  ligand  44  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EWZ
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
 EWZ  O7   O   O     0  -0.482  -7.0793  -2.0725  -0.1131
 EWZ  C2   C   CR6   0   0.558  -6.0931  -1.3548  -0.0604
 EWZ  C3   C   CR16  0  -0.525  -6.0734   0.0809  -0.0820
 EWZ  C4   C   CR6   0   0.384  -4.8975   0.7613  -0.0116
 EWZ  C8   C   CT    0  -0.161  -4.7952   2.2728  -0.0091
 EWZ  C15  C   CH3   0  -0.638  -3.8183   2.7064  -1.1098
 EWZ  C14  C   CH3   0  -0.667  -6.1446   2.9444  -0.2499
 EWZ  C9   C   CH3   0  -0.636  -4.2540   2.7058   1.3602
 EWZ  N5   N   N     0  -0.447  -3.6960   0.1170   0.0804
 EWZ  N1   N   NR16  0  -0.692  -4.8224  -1.9153   0.0270
 EWZ  C6   C   CR6   0   0.354  -3.6975  -1.1699   0.0892
 EWZ  S10  S   S2    0   0.109  -2.2103  -2.0912   0.1769
 EWZ  C11  C   CH2   0  -0.711  -1.0270  -0.7273   0.1747
 EWZ  C12  C   C     0   0.401   0.3586  -1.3162   0.1561
 EWZ  O13  O   O     0  -0.371   0.5253  -2.5143   0.1679
 EWZ  C16  C   CR6   0   0.031   1.5038  -0.3712   0.1144
 EWZ  C21  C   CR16  0  -0.279   1.3343   1.0089   0.1594
 EWZ  C20  C   CR16  0  -0.177   2.4279   1.8555   0.1148
 EWZ  C19  C   CR6   0  -0.016   3.7056   1.3283   0.0237
 EWZ  CL   CL  CL    0  -0.070   5.0293   2.4187  -0.0411
 EWZ  C17  C   CR16  0  -0.273   2.7914  -0.8938   0.0239
 EWZ  C18  C   CR6   0  -0.117   3.8887  -0.0548  -0.0250
 EWZ  S22  S   S     0   1.384   5.5105  -0.7915  -0.1121
 EWZ  O23  O   OS    0  -0.649   6.3323  -0.2194   0.9380
 EWZ  O25  O   OS    0  -0.641   5.3047  -2.2295  -0.1530
 EWZ  N26  N   NC2   0  -0.885   6.0712  -0.2368  -1.5465
 EWZ  H1   H   HCR6  0   0.276  -7.0231   0.5891  -0.1567
 EWZ  H2   H   HCH3  0   0.230  -4.1609   2.3835  -2.0947
 EWZ  H3   H   HCH3  0   0.231  -3.7403   3.7948  -1.1241
 EWZ  H4   H   HCH3  0   0.237  -2.8210   2.2987  -0.9473
 EWZ  H5   H   HCH3  0   0.234  -6.8643   2.7210   0.5395
 EWZ  H6   H   HCH3  0   0.242  -6.0129   4.0268  -0.2713
 EWZ  H7   H   HCH3  0   0.234  -6.5828   2.6469  -1.2044
 EWZ  H8   H   HCH3  0   0.237  -3.2897   2.2453   1.5742
 EWZ  H9   H   HCH3  0   0.233  -4.1239   3.7893   1.3843
 EWZ  H10  H   HCH3  0   0.230  -4.9465   2.4360   2.1600
 EWZ  H11  H   HNR6  0   0.430  -4.7668  -2.9272   0.0339
 EWZ  H12  H   HCH2  0   0.331  -1.1868  -0.0937  -0.6995
 EWZ  H13  H   HCH2  0   0.332  -1.1685  -0.1024   1.0584
 EWZ  H14  H   HCR6  0   0.281   0.3505   1.4528   0.2315
 EWZ  H15  H   HCR6  0   0.305   2.2875   2.9265   0.1503
 EWZ  H16  H   HCR6  0   0.298   2.9304  -1.9653  -0.0132
 EWZ  H17  H   HNC2  0   0.426   7.0214   0.1111  -1.5060
 EWZ  H18  H   HNC2  0   0.426   5.9157  -0.8664  -2.3249

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
 EWZ  S10  C6   single    1.752  0.020  1.752
 EWZ  S10  C11  single    1.806  0.020  1.806
 EWZ  N1   C6   single    1.351  0.020  1.351
 EWZ  N1   C2   single    1.392  0.020  1.392
 EWZ  O7   C2   double    1.221  0.020  1.221
 EWZ  C6   N5   double    1.287  0.020  1.287
 EWZ  C2   C3   single    1.436  0.020  1.436
 EWZ  O13  C12  double    1.210  0.020  1.210
 EWZ  N5   C4   single    1.366  0.020  1.366
 EWZ  C15  C8   single    1.534  0.020  1.534
 EWZ  C3   C4   double    1.360  0.020  1.360
 EWZ  C4   C8   single    1.515  0.020  1.515
 EWZ  C11  C12  single    1.506  0.020  1.506
 EWZ  C12  C16  single    1.485  0.020  1.485
 EWZ  C8   C14  single    1.526  0.020  1.526
 EWZ  C8   C9   single    1.535  0.020  1.535
 EWZ  C16  C21  aromatic  1.391  0.020  1.391
 EWZ  C16  C17  aromatic  1.393  0.020  1.393
 EWZ  C21  C20  aromatic  1.384  0.020  1.384
 EWZ  C17  C18  aromatic  1.382  0.020  1.382
 EWZ  C20  C19  aromatic  1.385  0.020  1.385
 EWZ  C18  C19  aromatic  1.396  0.020  1.396
 EWZ  C18  S22  single    1.783  0.020  1.783
 EWZ  C19  CL   single    1.716  0.020  1.716
 EWZ  N26  S22  single    1.637  0.020  1.637
 EWZ  S22  O25  double    1.453  0.020  1.453
 EWZ  S22  O23  double    1.451  0.020  1.451
 EWZ  C3   H1   single    0.930  0.020  1.080
 EWZ  C15  H2   single    0.970  0.020  1.090
 EWZ  C15  H3   single    0.970  0.020  1.090
 EWZ  C15  H4   single    0.970  0.020  1.090
 EWZ  C14  H5   single    0.970  0.020  1.090
 EWZ  C14  H6   single    0.970  0.020  1.090
 EWZ  C14  H7   single    0.970  0.020  1.090
 EWZ  C9   H8   single    0.970  0.020  1.090
 EWZ  C9   H9   single    0.970  0.020  1.090
 EWZ  C9   H10  single    0.970  0.020  1.090
 EWZ  N1   H11  single    0.860  0.020  1.020
 EWZ  C11  H12  single    0.970  0.020  1.090
 EWZ  C11  H13  single    0.970  0.020  1.090
 EWZ  C21  H14  single    0.930  0.020  1.080
 EWZ  C20  H15  single    0.930  0.020  1.080
 EWZ  C17  H16  single    0.930  0.020  1.080
 EWZ  N26  H17  single    0.890  0.020  1.040
 EWZ  N26  H18  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
 EWZ  N1   C2   C3   113.03  3.000
 EWZ  C3   C2   O7   126.74  3.000
 EWZ  N1   C2   O7   120.24  3.000
 EWZ  H1   C3   C4   121.90  3.000
 EWZ  H1   C3   C2   117.36  3.000
 EWZ  C4   C3   C2   120.74  3.000
 EWZ  N5   C4   C8   114.26  3.000
 EWZ  C8   C4   C3   123.88  3.000
 EWZ  N5   C4   C3   121.85  3.000
 EWZ  C9   C8   C14  109.17  3.000
 EWZ  C9   C8   C15  109.62  3.000
 EWZ  C14  C8   C15  108.99  3.000
 EWZ  C9   C8   C4   107.87  3.000
 EWZ  C14  C8   C4   112.27  3.000
 EWZ  C15  C8   C4   108.89  3.000
 EWZ  H4   C15  H3   108.04  3.000
 EWZ  H4   C15  H2   108.12  3.000
 EWZ  H3   C15  H2   107.80  3.000
 EWZ  H4   C15  C8   111.72  3.000
 EWZ  H3   C15  C8   109.68  3.000
 EWZ  H2   C15  C8   111.34  3.000
 EWZ  H7   C14  H6   107.57  3.000
 EWZ  H7   C14  H5   108.18  3.000
 EWZ  H6   C14  H5   107.27  3.000
 EWZ  H7   C14  C8   111.90  3.000
 EWZ  H6   C14  C8   109.45  3.000
 EWZ  H5   C14  C8   112.26  3.000
 EWZ  H10  C9   H9   107.75  3.000
 EWZ  H10  C9   H8   108.23  3.000
 EWZ  H9   C9   H8   108.04  3.000
 EWZ  H10  C9   C8   111.11  3.000
 EWZ  H9   C9   C8   109.98  3.000
 EWZ  H8   C9   C8   111.59  3.000
 EWZ  C6   N5   C4   118.09  3.000
 EWZ  H11  N1   C6   120.33  3.000
 EWZ  H11  N1   C2   116.92  3.000
 EWZ  C6   N1   C2   122.75  3.000
 EWZ  S10  C6   N1   114.77  3.000
 EWZ  N1   C6   N5   123.54  3.000
 EWZ  S10  C6   N5   121.69  3.000
 EWZ  C11  S10  C6    99.15  3.000
 EWZ  H13  C11  H12  107.29  3.000
 EWZ  H13  C11  C12  110.68  3.000
 EWZ  H12  C11  C12  110.61  3.000
 EWZ  H13  C11  S10  110.27  3.000
 EWZ  H12  C11  S10  110.09  3.000
 EWZ  C12  C11  S10  107.91  3.000
 EWZ  C16  C12  O13  121.61  3.000
 EWZ  C16  C12  C11  117.45  3.000
 EWZ  O13  C12  C11  120.94  3.000
 EWZ  C17  C16  C21  119.14  3.000
 EWZ  C17  C16  C12  118.43  3.000
 EWZ  C21  C16  C12  122.43  3.000
 EWZ  H14  C21  C20  118.03  3.000
 EWZ  H14  C21  C16  121.34  3.000
 EWZ  C20  C21  C16  120.64  3.000
 EWZ  H15  C20  C19  119.95  3.000
 EWZ  H15  C20  C21  120.17  3.000
 EWZ  C19  C20  C21  119.88  3.000
 EWZ  C18  C19  CL   121.80  3.000
 EWZ  CL   C19  C20  118.17  3.000
 EWZ  C18  C19  C20  120.03  3.000
 EWZ  H16  C17  C18  119.89  3.000
 EWZ  H16  C17  C16  119.53  3.000
 EWZ  C18  C17  C16  120.57  3.000
 EWZ  S22  C18  C17  118.22  3.000
 EWZ  S22  C18  C19  122.02  3.000
 EWZ  C17  C18  C19  119.74  3.000
 EWZ  N26  S22  O25  111.05  3.000
 EWZ  O25  S22  O23  119.38  3.000
 EWZ  N26  S22  O23  107.85  3.000
 EWZ  O23  S22  C18  108.47  3.000
 EWZ  O25  S22  C18  106.34  3.000
 EWZ  N26  S22  C18  102.38  3.000
 EWZ  H18  N26  H17  112.85  3.000
 EWZ  H18  N26  S22  114.21  3.000
 EWZ  H17  N26  S22  113.75  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
 EWZ  CONST_01  C19  C20  C21  C16     0.00   0.0  0
 EWZ  CONST_02  C19  C18  C17  C16     0.00   0.0  0
 EWZ  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 EWZ  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 EWZ  CONST_05  C17  C16  C21  C20     0.00   0.0  0
 EWZ  CONST_06  C17  C18  C19  C20     0.00   0.0  0
 EWZ  CONST_07  N5   C6   N1   C2      0.00   0.0  0
 EWZ  CONST_08  C6   N1   C2   C3      0.00   0.0  0
 EWZ  CONST_09  N1   C6   N5   C4      0.00   0.0  0
 EWZ  CONST_10  C20  C21  C16  C12   180.00   0.0  0
 EWZ  CONST_11  C18  C17  C16  C12   180.00   0.0  0
 EWZ  CONST_12  S22  C18  C17  C16   180.00   0.0  0
 EWZ  CONST_13  CL   C19  C20  C21   180.00   0.0  0
 EWZ  CONST_14  S22  C18  C19  C20   180.00   0.0  0
 EWZ  CONST_15  C17  C18  C19  CL    180.00   0.0  0
 EWZ  CONST_16  C6   N1   C2   O7    180.00   0.0  0
 EWZ  CONST_17  S10  C6   N1   C2    180.00   0.0  0
 EWZ  CONST_18  S10  C6   N5   C4    180.00   0.0  0
 EWZ  CONST_19  H15  C20  C21  C16   180.00   0.0  0
 EWZ  CONST_20  H16  C17  C16  C21   180.00   0.0  0
 EWZ  CONST_21  H14  C21  C20  C19   180.00   0.0  0
 EWZ  CONST_22  H11  N1   C2   C3    180.00   0.0  0
 EWZ  Var_01    C15  C8   C4   C3   -127.13  30.0  3
 EWZ  Var_02    C21  C16  C12  C11     3.26  30.0  2
 EWZ  Var_03    N26  S22  C18  C19   -63.17  30.0  2
 EWZ  Var_04    C12  C11  S10  C6   -176.36  30.0  3
 EWZ  Var_05    C16  C12  C11  S10   178.40  30.0  3
 EWZ  Var_06    H2   C15  C8   C4     60.37  30.0  3
 EWZ  Var_07    H5   C14  C8   C4     62.83  30.0  3
 EWZ  Var_08    H8   C9   C8   C4     57.58  30.0  3
 EWZ  Var_09    H17  N26  S22  C18   134.18  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
 EWZ  plan-1  O7   0.020
 EWZ  plan-1  C2   0.020
 EWZ  plan-1  C3   0.020
 EWZ  plan-1  C4   0.020
 EWZ  plan-1  C8   0.020
 EWZ  plan-1  N5   0.020
 EWZ  plan-1  N1   0.020
 EWZ  plan-1  C6   0.020
 EWZ  plan-1  S10  0.020
 EWZ  plan-1  H1   0.020
 EWZ  plan-1  H11  0.020
 EWZ  plan-2  C12  0.020
 EWZ  plan-2  C16  0.020
 EWZ  plan-2  C21  0.020
 EWZ  plan-2  C20  0.020
 EWZ  plan-2  C19  0.020
 EWZ  plan-2  CL   0.020
 EWZ  plan-2  C17  0.020
 EWZ  plan-2  C18  0.020
 EWZ  plan-2  S22  0.020
 EWZ  plan-2  H14  0.020
 EWZ  plan-2  H15  0.020
 EWZ  plan-2  H16  0.020
 EWZ  plan-3  C11  0.020
 EWZ  plan-3  C12  0.020
 EWZ  plan-3  O13  0.020
 EWZ  plan-3  C16  0.020

