# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 04:07:28 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cnccn3)c2
#
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
 SWV  SWV  "~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide"
  ligand  39  26  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SWV
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
 SWV  N1   N  N     0  -0.387  24.3219  -36.5525   3.7151
 SWV  N3   N  NH1   0  -0.760  23.3452  -37.4001   6.0415
 SWV  C4   C  CR16  0  -0.085  26.0249  -36.5552   2.0815
 SWV  C5   C  CR16  0  -0.051  26.3322  -37.7814   3.9565
 SWV  C6   C  CR6   0   0.403  22.5228  -37.7356   7.1129
 SWV  C7   C  CR16  0  -0.326  21.2459  -37.1664   7.1413
 SWV  C8   C  CR16  0  -0.231  20.3513  -37.4774   8.1480
 SWV  C10  C  CR6   0  -0.181  21.9659  -38.9262   9.1102
 SWV  C13  C  CR16  0  -0.270  25.0262  -42.4802   7.2729
 SWV  C15  C  CR16  0  -0.412  23.1425  -41.8795   5.8994
 SWV  C17  C  CR16  0  -0.301  22.8988  -38.6088   8.1312
 SWV  O1   O  O     0  -0.439  25.2454  -38.6140   6.4295
 SWV  C2   C  CR6   0   0.080  25.0894  -37.3707   4.4222
 SWV  C3   C  CR16  0  -0.101  24.7819  -36.1399   2.5482
 SWV  N2   N  N     0  -0.347  26.7956  -37.3710   2.7838
 SWV  C9   C  CR16  0  -0.259  20.6939  -38.3807   9.1435
 SWV  S1   S  S     0   1.359  22.4001  -40.1738  10.2872
 SWV  N4   N  NC1   0  -0.788  22.1786  -41.6190   9.4799
 SWV  C11  C  CR6   0   0.078  22.9454  -41.8565   8.3161
 SWV  C12  C  CR16  0  -0.244  24.2665  -42.2785   8.4148
 SWV  C14  C  CR16  0  -0.233  24.4643  -42.2847   6.0185
 SWV  C16  C  CR6   0   0.554  22.4099  -41.6604   7.0469
 SWV  F1   F  F     0  -0.303  21.1396  -41.2489   6.9447
 SWV  O2   O  OS    0  -0.639  21.4236  -40.1773  11.3586
 SWV  O3   O  OS    0  -0.633  23.8174  -40.0606  10.5714
 SWV  H1   H  HNH1  0   0.429  22.9473  -36.7782   5.3472
 SWV  H2   H  HCR6  0   0.290  26.3937  -36.2165   1.1211
 SWV  H3   H  HCR6  0   0.287  26.9571  -38.4495   4.5351
 SWV  H4   H  HCR6  0   0.287  20.9521  -36.4735   6.3621
 SWV  H5   H  HCR6  0   0.277  19.3727  -37.0171   8.1522
 SWV  H7   H  HCR6  0   0.285  22.6876  -41.7215   4.9303
 SWV  H8   H  HCR6  0   0.316  23.8896  -39.0313   8.1577
 SWV  H9   H  HCR6  0   0.289  24.1593  -35.4720   1.9666
 SWV  H10  H  HCR6  0   0.284  19.9866  -38.6399   9.9183
 SWV  H11  H  HNC1  0   0.422  21.1927  -41.8534   9.4096
 SWV  H12  H  HCR6  0   0.277  24.6914  -42.4512   9.3939
 SWV  H13  H  HCR6  0   0.272  25.0523  -42.4492   5.1257
 SWV  C1   C  C     0   0.535  24.5781  -37.8646   5.7411
 SWV  H6   H  HCR6  0   0.267  26.0557  -42.7980   7.3630

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
 SWV  C4   C3   aromatic  1.391  0.020  1.391
 SWV  C4   N2   aromatic  1.324  0.020  1.324
 SWV  C3   N1   aromatic  1.320  0.020  1.320
 SWV  N2   C5   aromatic  1.326  0.020  1.326
 SWV  N1   C2   aromatic  1.326  0.020  1.326
 SWV  C5   C2   aromatic  1.389  0.020  1.389
 SWV  C2   C1   single    1.498  0.020  1.498
 SWV  C1   N3   single    1.351  0.020  1.351
 SWV  C1   O1   double    1.217  0.020  1.217
 SWV  N3   C6   single    1.392  0.020  1.392
 SWV  C14  C13  aromatic  1.388  0.020  1.388
 SWV  C14  C15  aromatic  1.388  0.020  1.388
 SWV  C13  C12  aromatic  1.386  0.020  1.386
 SWV  C7   C6   aromatic  1.398  0.020  1.398
 SWV  C7   C8   aromatic  1.382  0.020  1.382
 SWV  C6   C17  aromatic  1.393  0.020  1.393
 SWV  C15  C16  aromatic  1.379  0.020  1.379
 SWV  C8   C9   aromatic  1.387  0.020  1.387
 SWV  C12  C11  aromatic  1.390  0.020  1.390
 SWV  C17  C10  aromatic  1.389  0.020  1.389
 SWV  C16  C11  aromatic  1.391  0.020  1.391
 SWV  C16  F1   single    1.339  0.020  1.339
 SWV  C9   C10  aromatic  1.384  0.020  1.384
 SWV  C10  S1   single    1.769  0.020  1.769
 SWV  C11  N4   single    1.414  0.020  1.414
 SWV  N4   S1   single    1.670  0.020  1.670
 SWV  O3   S1   double    1.450  0.020  1.450
 SWV  S1   O2   double    1.450  0.020  1.450
 SWV  N3   H1   single    0.860  0.020  1.020
 SWV  C4   H2   single    0.930  0.020  1.080
 SWV  C5   H3   single    0.930  0.020  1.080
 SWV  C7   H4   single    0.930  0.020  1.080
 SWV  C8   H5   single    0.930  0.020  1.080
 SWV  C13  H6   single    0.930  0.020  1.080
 SWV  C15  H7   single    0.930  0.020  1.080
 SWV  C17  H8   single    0.930  0.020  1.080
 SWV  C3   H9   single    0.930  0.020  1.080
 SWV  C9   H10  single    0.930  0.020  1.080
 SWV  N4   H11  single    0.890  0.020  1.040
 SWV  C12  H12  single    0.930  0.020  1.080
 SWV  C14  H13  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
 SWV  C3   N1   C2   117.55  3.000
 SWV  H1   N3   C1   114.64  3.000
 SWV  H1   N3   C6   116.31  3.000
 SWV  C1   N3   C6   128.86  3.000
 SWV  H2   C4   N2   117.70  3.000
 SWV  H2   C4   C3   120.55  3.000
 SWV  N2   C4   C3   121.74  3.000
 SWV  H3   C5   N2   117.52  3.000
 SWV  H3   C5   C2   121.31  3.000
 SWV  N2   C5   C2   121.17  3.000
 SWV  C17  C6   C7   119.13  3.000
 SWV  C17  C6   N3   123.66  3.000
 SWV  C7   C6   N3   117.21  3.000
 SWV  H4   C7   C8   119.49  3.000
 SWV  H4   C7   C6   119.56  3.000
 SWV  C8   C7   C6   120.95  3.000
 SWV  H5   C8   C9   119.86  3.000
 SWV  H5   C8   C7   119.52  3.000
 SWV  C9   C8   C7   120.62  3.000
 SWV  S1   C10  C9   119.17  3.000
 SWV  S1   C10  C17  117.72  3.000
 SWV  C9   C10  C17  122.95  3.000
 SWV  H6   C13  C14  120.14  3.000
 SWV  H6   C13  C12  119.73  3.000
 SWV  C14  C13  C12  120.13  3.000
 SWV  H7   C15  C16  119.92  3.000
 SWV  H7   C15  C14  121.32  3.000
 SWV  C16  C15  C14  118.75  3.000
 SWV  H8   C17  C10  120.71  3.000
 SWV  H8   C17  C6   120.79  3.000
 SWV  C10  C17  C6   118.50  3.000
 SWV  C1   C2   C5   120.19  3.000
 SWV  C1   C2   N1   118.38  3.000
 SWV  C5   C2   N1   121.42  3.000
 SWV  H9   C3   C4   121.18  3.000
 SWV  H9   C3   N1   117.86  3.000
 SWV  C4   C3   N1   120.96  3.000
 SWV  C5   N2   C4   117.16  3.000
 SWV  H10  C9   C10  121.60  3.000
 SWV  H10  C9   C8   120.60  3.000
 SWV  C10  C9   C8   117.79  3.000
 SWV  O3   S1   O2   120.91  3.000
 SWV  O2   S1   N4   105.42  3.000
 SWV  O3   S1   N4   106.97  3.000
 SWV  O2   S1   C10  109.15  3.000
 SWV  O3   S1   C10  108.38  3.000
 SWV  N4   S1   C10  104.84  3.000
 SWV  H11  N4   C11  115.51  3.000
 SWV  H11  N4   S1   111.21  3.000
 SWV  C11  N4   S1   118.12  3.000
 SWV  C16  C11  C12  118.24  3.000
 SWV  C16  C11  N4   121.23  3.000
 SWV  C12  C11  N4   120.52  3.000
 SWV  H12  C12  C11  119.09  3.000
 SWV  H12  C12  C13  120.48  3.000
 SWV  C11  C12  C13  120.43  3.000
 SWV  H13  C14  C15  119.43  3.000
 SWV  H13  C14  C13  120.29  3.000
 SWV  C15  C14  C13  120.28  3.000
 SWV  F1   C16  C11  118.55  3.000
 SWV  F1   C16  C15  119.29  3.000
 SWV  C11  C16  C15  122.16  3.000
 SWV  C2   C1   O1   120.91  3.000
 SWV  O1   C1   N3   125.90  3.000
 SWV  C2   C1   N3   113.19  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
 SWV  CONST_01  N2   C4   C3   N1      0.00   0.0  0
 SWV  CONST_02  N2   C5   C2   N1      0.00   0.0  0
 SWV  CONST_03  C2   N1   C3   C4      0.00   0.0  0
 SWV  CONST_04  C2   C5   N2   C4      0.00   0.0  0
 SWV  CONST_05  C3   C4   N2   C5      0.00   0.0  0
 SWV  CONST_06  C3   N1   C2   C5      0.00   0.0  0
 SWV  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 SWV  CONST_08  C9   C10  C17  C6      0.00   0.0  0
 SWV  CONST_09  C10  C17  C6   C7      0.00   0.0  0
 SWV  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 SWV  CONST_11  C17  C6   C7   C8      0.00   0.0  0
 SWV  CONST_12  C17  C10  C9   C8      0.00   0.0  0
 SWV  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 SWV  CONST_14  C16  C11  C12  C13     0.00   0.0  0
 SWV  CONST_15  C12  C13  C14  C15     0.00   0.0  0
 SWV  CONST_16  C12  C11  C16  C15     0.00   0.0  0
 SWV  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 SWV  CONST_18  C14  C15  C16  C11     0.00   0.0  0
 SWV  CONST_19  C8   C7   C6   N3    180.00   0.0  0
 SWV  CONST_20  C10  C17  C6   N3    180.00   0.0  0
 SWV  CONST_21  S1   C10  C17  C6    180.00   0.0  0
 SWV  CONST_22  S1   C10  C9   C8    180.00   0.0  0
 SWV  CONST_23  N4   C11  C12  C13   180.00   0.0  0
 SWV  CONST_24  N4   C11  C16  C15   180.00   0.0  0
 SWV  CONST_25  C3   N1   C2   C1    180.00   0.0  0
 SWV  CONST_26  N2   C5   C2   C1    180.00   0.0  0
 SWV  CONST_27  F1   C16  C11  C12   180.00   0.0  0
 SWV  CONST_28  F1   C16  C15  C14   180.00   0.0  0
 SWV  CONST_29  H2   C4   C3   N1    180.00   0.0  0
 SWV  CONST_30  H3   C5   C2   N1    180.00   0.0  0
 SWV  CONST_31  H3   C5   N2   C4    180.00   0.0  0
 SWV  CONST_32  H2   C4   N2   C5    180.00   0.0  0
 SWV  CONST_33  H5   C8   C7   C6    180.00   0.0  0
 SWV  CONST_34  H8   C17  C6   C7    180.00   0.0  0
 SWV  CONST_35  H10  C9   C8   C7    180.00   0.0  0
 SWV  CONST_36  H5   C8   C9   C10   180.00   0.0  0
 SWV  CONST_37  H7   C15  C14  C13   180.00   0.0  0
 SWV  CONST_38  H6   C13  C14  C15   180.00   0.0  0
 SWV  CONST_39  H4   C7   C6   C17   180.00   0.0  0
 SWV  CONST_40  H10  C9   C10  C17   180.00   0.0  0
 SWV  CONST_41  H9   C3   N1   C2    180.00   0.0  0
 SWV  CONST_42  H9   C3   C4   N2    180.00   0.0  0
 SWV  CONST_43  H4   C7   C8   C9    180.00   0.0  0
 SWV  CONST_44  H8   C17  C10  C9    180.00   0.0  0
 SWV  CONST_45  H6   C13  C12  C11   180.00   0.0  0
 SWV  CONST_46  H7   C15  C16  C11   180.00   0.0  0
 SWV  CONST_47  H13  C14  C13  C12   180.00   0.0  0
 SWV  CONST_48  H12  C12  C13  C14   180.00   0.0  0
 SWV  CONST_49  H13  C14  C15  C16   180.00   0.0  0
 SWV  CONST_50  H12  C12  C11  C16   180.00   0.0  0
 SWV  CONST_51  C2   C1   N3   C6    180.00   0.0  0
 SWV  CONST_52  C1   N3   C6   C7    180.00   0.0  0
 SWV  CONST_53  C1   N3   C6   C17     0.00   0.0  0
 SWV  CONST_56  H1   N3   C6   C7      0.00   0.0  0
 SWV  CONST_57  H1   N3   C6   C17   180.00   0.0  0
 SWV  CONST_60  O1   C1   N3   C6      0.00   0.0  0
 SWV  CONST_61  H1   N3   C1   C2      0.00   0.0  0
 SWV  CONST_62  H1   N3   C1   O1    180.00   0.0  0
 SWV  Var_01    N3   C1   C2   N1      0.59  30.0  2
 SWV  Var_02    O1   C1   C2   N1   -179.80  30.0  2
 SWV  Var_03    C5   C2   C1   N3   -178.64  30.0  2
 SWV  Var_04    O1   C1   C2   C5      0.98  30.0  2
 SWV  Var_05    C11  N4   S1   C10    60.74  30.0  2
 SWV  Var_06    N4   S1   C10  C17   -78.33  30.0  2
 SWV  Var_07    O3   S1   C10  C17    35.63  30.0  2
 SWV  Var_08    O2   S1   C10  C17   169.13  30.0  2
 SWV  Var_09    N4   S1   C10  C9     97.21  30.0  2
 SWV  Var_10    O3   S1   C10  C9   -148.82  30.0  2
 SWV  Var_11    O2   S1   C10  C9    -15.32  30.0  2
 SWV  Var_12    O3   S1   N4   C11   -54.21  30.0  3
 SWV  Var_13    O2   S1   N4   C11   175.90  30.0  3
 SWV  Var_14    H11  N4   S1   C10   -76.25  30.0  2
 SWV  Var_15    H11  N4   S1   O2     38.91  30.0  2
 SWV  Var_16    H11  N4   S1   O3    168.80  30.0  2

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
 SWV  plan-1  N1   0.020
 SWV  plan-1  C4   0.020
 SWV  plan-1  C5   0.020
 SWV  plan-1  C2   0.020
 SWV  plan-1  C3   0.020
 SWV  plan-1  N2   0.020
 SWV  plan-1  H2   0.020
 SWV  plan-1  H3   0.020
 SWV  plan-1  H9   0.020
 SWV  plan-1  C1   0.020
 SWV  plan-2  N3   0.020
 SWV  plan-2  C6   0.020
 SWV  plan-2  C7   0.020
 SWV  plan-2  C8   0.020
 SWV  plan-2  C10  0.020
 SWV  plan-2  C17  0.020
 SWV  plan-2  C9   0.020
 SWV  plan-2  S1   0.020
 SWV  plan-2  H4   0.020
 SWV  plan-2  H5   0.020
 SWV  plan-2  H8   0.020
 SWV  plan-2  H10  0.020
 SWV  plan-3  C13  0.020
 SWV  plan-3  C15  0.020
 SWV  plan-3  N4   0.020
 SWV  plan-3  C11  0.020
 SWV  plan-3  C12  0.020
 SWV  plan-3  C14  0.020
 SWV  plan-3  C16  0.020
 SWV  plan-3  F1   0.020
 SWV  plan-3  H7   0.020
 SWV  plan-3  H12  0.020
 SWV  plan-3  H13  0.020
 SWV  plan-3  H6   0.020
 SWV  plan-4  N3   0.020
 SWV  plan-4  C6   0.020
 SWV  plan-4  O1   0.020
 SWV  plan-4  C2   0.020
 SWV  plan-4  H1   0.020
 SWV  plan-4  C1   0.020
 SWV  plan-5  S1   0.020
 SWV  plan-5  N4   0.020
 SWV  plan-5  C11  0.020
 SWV  plan-5  H11  0.020

