# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:32:33 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2
#
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
 E1F  E1F  2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide  ligand  31  21  .  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_E1F
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
 E1F  O18  O   OS    0  -0.641   5.2336   0.6109  -1.2186
 E1F  C13  C   CR16  0  -0.018  -7.1575   0.4021   0.0005
 E1F  C1   C   CR6   0  -0.002   0.3372  -0.5715   0.0449
 E1F  C2   C   CR6   0  -0.009   2.7164  -0.9021  -0.0094
 E1F  CL1  CL  CL    0  -0.085   4.0427  -2.0047  -0.0264
 E1F  C21  C   CR16  0  -0.197   1.4385  -1.4237   0.0221
 E1F  C5   C   CR16  0  -0.265   0.5342   0.8042   0.0461
 E1F  C4   C   CR16  0  -0.236   1.8176   1.3247   0.0211
 E1F  C3   C   CR6   0  -0.138   2.9147   0.4778  -0.0079
 E1F  S16  S   S     0   1.375   4.5461   1.2093  -0.0925
 E1F  N19  N   NC2   0  -0.876   5.3564   0.7880   1.2583
 E1F  O17  O   OS    0  -0.642   4.3555   2.6459  -0.0336
 E1F  O12  O   O     0  -0.364  -1.1664  -2.3834   0.0950
 E1F  C7   C   CH2   0  -0.710  -2.2085  -0.2561   0.0509
 E1F  S8   S   S2    0   0.091  -3.7131  -1.2561   0.0700
 E1F  C9   C   CR6   0   0.248  -4.9419  -0.0037   0.0299
 E1F  N11  N   N     0  -0.402  -4.5932   1.2705   0.0020
 E1F  C14  C   CR16  0  -0.004  -5.5878   2.1520  -0.0291
 E1F  C15  C   CR16  0  -0.359  -6.9155   1.7675  -0.0318
 E1F  N10  N   N     0  -0.411  -6.1781  -0.4888   0.0313
 E1F  H2   H   HCR6  0   0.299   1.2991  -2.4961   0.0249
 E1F  H3   H   HCR6  0   0.287  -0.2964   1.4952   0.0653
 E1F  H4   H   HCR6  0   0.303   1.9556   2.3961   0.0224
 E1F  H5   H   HNC2  0   0.418   5.6211  -0.1869   1.3297
 E1F  H6   H   HNC2  0   0.427   4.9755   1.1586   2.1209
 E1F  H7   H   HCH2  0   0.324  -2.1812   0.4086   0.9166
 E1F  H8   H   HCH2  0   0.325  -2.1813   0.3741  -0.8404
 E1F  H9   H   HCR6  0   0.286  -5.3071   3.1985  -0.0527
 E1F  H10  H   HCR6  0   0.288  -7.7183   2.4884  -0.0580
 E1F  C6   C   C     0   0.401  -1.0238  -1.1837   0.0678
 E1F  H1   H   HCR6  0   0.286  -8.1693   0.0135   0.0014

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
 E1F  S8   C9   single    1.755  0.020  1.755
 E1F  S8   C7   single    1.807  0.020  1.807
 E1F  N11  C9   aromatic  1.321  0.020  1.321
 E1F  N11  C14  aromatic  1.329  0.020  1.329
 E1F  C9   N10  aromatic  1.328  0.020  1.328
 E1F  C7   C6   single    1.505  0.020  1.505
 E1F  O12  C6   double    1.208  0.020  1.208
 E1F  C14  C15  aromatic  1.382  0.020  1.382
 E1F  C6   C1   single    1.493  0.020  1.493
 E1F  C5   C1   aromatic  1.390  0.020  1.390
 E1F  C5   C4   aromatic  1.385  0.020  1.385
 E1F  C1   C21  aromatic  1.393  0.020  1.393
 E1F  N10  C13  aromatic  1.324  0.020  1.324
 E1F  C15  C13  aromatic  1.387  0.020  1.387
 E1F  C4   C3   aromatic  1.386  0.020  1.386
 E1F  C21  C2   aromatic  1.381  0.020  1.381
 E1F  C3   C2   aromatic  1.394  0.020  1.394
 E1F  C3   S16  single    1.790  0.020  1.790
 E1F  C2   CL1  single    1.725  0.020  1.725
 E1F  N19  S16  single    1.631  0.020  1.631
 E1F  O17  S16  double    1.450  0.020  1.450
 E1F  S16  O18  double    1.449  0.020  1.449
 E1F  C13  H1   single    0.930  0.020  1.080
 E1F  C21  H2   single    0.930  0.020  1.080
 E1F  C5   H3   single    0.930  0.020  1.080
 E1F  C4   H4   single    0.930  0.020  1.080
 E1F  N19  H5   single    0.890  0.020  1.040
 E1F  N19  H6   single    0.890  0.020  1.040
 E1F  C7   H7   single    0.970  0.020  1.090
 E1F  C7   H8   single    0.970  0.020  1.090
 E1F  C14  H9   single    0.930  0.020  1.080
 E1F  C15  H10  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
 E1F  H1   C13  N10  116.69  3.000
 E1F  H1   C13  C15  121.05  3.000
 E1F  N10  C13  C15  122.26  3.000
 E1F  C6   C1   C5   122.36  3.000
 E1F  C5   C1   C21  119.58  3.000
 E1F  C6   C1   C21  118.05  3.000
 E1F  C3   C2   C21  120.37  3.000
 E1F  C3   C2   CL1  121.56  3.000
 E1F  C21  C2   CL1  118.06  3.000
 E1F  H2   C21  C2   119.60  3.000
 E1F  H2   C21  C1   120.32  3.000
 E1F  C2   C21  C1   120.07  3.000
 E1F  H3   C5   C4   118.17  3.000
 E1F  H3   C5   C1   121.60  3.000
 E1F  C4   C5   C1   120.22  3.000
 E1F  H4   C4   C3   120.32  3.000
 E1F  H4   C4   C5   119.41  3.000
 E1F  C3   C4   C5   120.27  3.000
 E1F  S16  C3   C4   118.20  3.000
 E1F  S16  C3   C2   122.29  3.000
 E1F  C4   C3   C2   119.48  3.000
 E1F  O17  S16  N19  106.71  3.000
 E1F  O17  S16  C3   106.45  3.000
 E1F  N19  S16  C3   107.95  3.000
 E1F  O17  S16  O18  120.20  3.000
 E1F  N19  S16  O18  107.54  3.000
 E1F  C3   S16  O18  107.49  3.000
 E1F  H6   N19  H5   112.98  3.000
 E1F  H6   N19  S16  115.08  3.000
 E1F  H5   N19  S16  115.92  3.000
 E1F  H8   C7   H7   107.17  3.000
 E1F  H8   C7   S8   110.42  3.000
 E1F  H7   C7   S8   110.45  3.000
 E1F  H8   C7   C6   110.20  3.000
 E1F  H7   C7   C6   110.28  3.000
 E1F  S8   C7   C6   108.32  3.000
 E1F  C9   S8   C7   100.83  3.000
 E1F  N10  C9   N11  126.72  3.000
 E1F  N10  C9   S8   113.02  3.000
 E1F  N11  C9   S8   120.26  3.000
 E1F  C14  N11  C9   116.27  3.000
 E1F  H9   C14  C15  121.15  3.000
 E1F  H9   C14  N11  116.56  3.000
 E1F  C15  C14  N11  122.29  3.000
 E1F  H10  C15  C14  121.92  3.000
 E1F  H10  C15  C13  121.89  3.000
 E1F  C14  C15  C13  116.19  3.000
 E1F  C9   N10  C13  116.27  3.000
 E1F  C7   C6   O12  121.29  3.000
 E1F  O12  C6   C1   121.00  3.000
 E1F  C7   C6   C1   117.70  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
 E1F  CONST_01  N11  C9   N10  C13     0.00   0.0  0
 E1F  CONST_02  N11  C14  C15  C13     0.00   0.0  0
 E1F  CONST_03  C3   C4   C5   C1      0.00   0.0  0
 E1F  CONST_04  C3   C2   C21  C1      0.00   0.0  0
 E1F  CONST_05  C5   C1   C21  C2      0.00   0.0  0
 E1F  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 E1F  CONST_07  C4   C5   C1   C21     0.00   0.0  0
 E1F  CONST_08  C4   C3   C2   C21     0.00   0.0  0
 E1F  CONST_09  C15  C14  N11  C9      0.00   0.0  0
 E1F  CONST_10  C15  C13  N10  C9      0.00   0.0  0
 E1F  CONST_11  N10  C9   N11  C14     0.00   0.0  0
 E1F  CONST_12  N10  C13  C15  C14     0.00   0.0  0
 E1F  CONST_13  S8   C9   N10  C13   180.00   0.0  0
 E1F  CONST_14  CL1  C2   C21  C1    180.00   0.0  0
 E1F  CONST_15  C6   C1   C21  C2    180.00   0.0  0
 E1F  CONST_16  C4   C3   C2   CL1   180.00   0.0  0
 E1F  CONST_17  S16  C3   C2   C21   180.00   0.0  0
 E1F  CONST_18  S16  C3   C4   C5    180.00   0.0  0
 E1F  CONST_19  C6   C1   C5   C4    180.00   0.0  0
 E1F  CONST_20  C14  N11  C9   S8    180.00   0.0  0
 E1F  CONST_21  H9   C14  C15  C13   180.00   0.0  0
 E1F  CONST_22  H4   C4   C5   C1    180.00   0.0  0
 E1F  CONST_23  H3   C5   C1   C21   180.00   0.0  0
 E1F  CONST_24  H2   C21  C1   C5    180.00   0.0  0
 E1F  CONST_25  H1   C13  N10  C9    180.00   0.0  0
 E1F  CONST_26  H10  C15  C14  N11   180.00   0.0  0
 E1F  Var_01    C4   C3   S16  O18  -126.69  30.0  3
 E1F  Var_02    C7   C6   C1   C21  -178.21  30.0  2
 E1F  Var_03    N11  C9   S8   C7     -0.23  30.0  2
 E1F  Var_04    S8   C7   C6   C1    179.52  30.0  1
 E1F  Var_05    H5   N19  S16  C3     69.95  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
 E1F  plan-1  C1   0.020
 E1F  plan-1  C2   0.020
 E1F  plan-1  CL1  0.020
 E1F  plan-1  C21  0.020
 E1F  plan-1  C5   0.020
 E1F  plan-1  C4   0.020
 E1F  plan-1  C3   0.020
 E1F  plan-1  S16  0.020
 E1F  plan-1  H2   0.020
 E1F  plan-1  H3   0.020
 E1F  plan-1  H4   0.020
 E1F  plan-1  C6   0.020
 E1F  plan-2  C13  0.020
 E1F  plan-2  S8   0.020
 E1F  plan-2  C9   0.020
 E1F  plan-2  N11  0.020
 E1F  plan-2  C14  0.020
 E1F  plan-2  C15  0.020
 E1F  plan-2  N10  0.020
 E1F  plan-2  H9   0.020
 E1F  plan-2  H10  0.020
 E1F  plan-2  H1   0.020
 E1F  plan-3  C1   0.020
 E1F  plan-3  O12  0.020
 E1F  plan-3  C7   0.020
 E1F  plan-3  C6   0.020

