# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 15:46:09 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)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
 HX6  HX6  "N-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide"
  ligand  35  21  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HX6
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
 HX6  C14  C  CR16  0  -0.287  45.3919  -15.1851  -0.7879
 HX6  C11  C  CR16  0  -0.287  46.7765  -13.4332   2.7696
 HX6  C12  C  CR16  0  -0.250  46.0622  -15.7487  -1.8592
 HX6  C1   C  CH2   0  -0.619  45.0695  -13.3612   0.9204
 HX6  S1   S  S     0   1.359  47.2737  -15.7287   6.0392
 HX6  O5   O  OS    0  -0.661  46.9348  -17.1427   6.0979
 HX6  N7   N  NC2   0  -0.888  46.3200  -14.9900   7.1728
 HX6  O7   O  OS    0  -0.647  48.6754  -15.3485   6.1469
 HX6  N13  N  NH1   0  -0.377  48.2917  -14.8937  -4.5318
 HX6  O16  O  O     0  -0.461  47.9509  -16.9534  -3.6686
 HX6  O18  O  OH1   0  -0.535  49.0951  -15.3450  -5.5320
 HX6  C21  C  CR6   0   0.164  45.6055  -13.9344   2.2081
 HX6  C31  C  CR16  0  -0.303  44.9565  -14.9920   2.8411
 HX6  C32  C  CR6   0   0.152  45.7788  -13.9492  -0.2733
 HX6  C41  C  CR16  0  -0.203  45.4598  -15.5405   4.0089
 HX6  C42  C  CR16  0  -0.299  46.8531  -13.2915  -0.8620
 HX6  C51  C  CR6   0  -0.223  46.6304  -15.0248   4.5481
 HX6  C52  C  CR16  0  -0.262  47.5228  -13.8467  -1.9428
 HX6  C61  C  CR16  0  -0.214  47.2969  -13.9734   3.9349
 HX6  C62  C  CR6   0  -0.066  47.1283  -15.0788  -2.4568
 HX6  C72  C  C     0   0.485  47.8327  -15.7424  -3.5938
 HX6  H1   H  HCR6  0   0.257  44.5538  -15.7129  -0.3482
 HX6  H2   H  HCR6  0   0.266  47.2930  -12.6085   2.2936
 HX6  H3   H  HCR6  0   0.262  45.7469  -16.7103  -2.2426
 HX6  H4   H  HCH2  0   0.281  45.1930  -12.2767   0.9240
 HX6  H5   H  HCH2  0   0.281  43.9996  -13.5643   0.8485
 HX6  H6   H  HNC2  0   0.416  46.3581  -15.4775   8.0639
 HX6  H7   H  HNC2  0   0.413  46.5560  -14.0105   7.3007
 HX6  H8   H  HNH1  0   0.420  48.1693  -13.8924  -4.4956
 HX6  H9   H  HOH1  0   0.476  48.5131  -15.5696  -6.2711
 HX6  H10  H  HCR6  0   0.266  44.0431  -15.3913   2.4176
 HX6  H11  H  HCR6  0   0.282  44.9381  -16.3596   4.4860
 HX6  H12  H  HCR6  0   0.259  47.1749  -12.3335  -0.4720
 HX6  H13  H  HCR6  0   0.263  48.3691  -13.3127  -2.3569
 HX6  H14  H  HCR6  0   0.280  48.2094  -13.5716   4.3539

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
 HX6  O18  N13  single    1.360  0.020  1.360
 HX6  N13  C72  single    1.346  0.020  1.346
 HX6  C72  O16  double    1.219  0.020  1.219
 HX6  C72  C62  single    1.493  0.020  1.493
 HX6  C62  C52  aromatic  1.392  0.020  1.392
 HX6  C62  C12  aromatic  1.394  0.020  1.394
 HX6  C52  C42  aromatic  1.387  0.020  1.387
 HX6  C12  C14  aromatic  1.384  0.020  1.384
 HX6  C42  C32  aromatic  1.390  0.020  1.390
 HX6  C14  C32  aromatic  1.394  0.020  1.394
 HX6  C32  C1   single    1.508  0.020  1.508
 HX6  C1   C21  single    1.508  0.020  1.508
 HX6  C21  C11  aromatic  1.392  0.020  1.392
 HX6  C21  C31  aromatic  1.393  0.020  1.393
 HX6  C11  C61  aromatic  1.386  0.020  1.386
 HX6  C31  C41  aromatic  1.385  0.020  1.385
 HX6  C61  C51  aromatic  1.388  0.020  1.388
 HX6  C41  C51  aromatic  1.388  0.020  1.388
 HX6  C51  S1   single    1.770  0.020  1.770
 HX6  O5   S1   double    1.455  0.020  1.455
 HX6  S1   O7   double    1.456  0.020  1.456
 HX6  S1   N7   single    1.655  0.020  1.655
 HX6  C14  H1   single    0.930  0.020  1.080
 HX6  C11  H2   single    0.930  0.020  1.080
 HX6  C12  H3   single    0.930  0.020  1.080
 HX6  C1   H4   single    0.970  0.020  1.090
 HX6  C1   H5   single    0.970  0.020  1.090
 HX6  N7   H6   single    0.890  0.020  1.040
 HX6  N7   H7   single    0.890  0.020  1.040
 HX6  N13  H8   single    0.860  0.020  1.020
 HX6  O18  H9   single    0.850  0.020  0.980
 HX6  C31  H10  single    0.930  0.020  1.080
 HX6  C41  H11  single    0.930  0.020  1.080
 HX6  C42  H12  single    0.930  0.020  1.080
 HX6  C52  H13  single    0.930  0.020  1.080
 HX6  C61  H14  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
 HX6  H1   C14  C32  119.79  3.000
 HX6  H1   C14  C12  119.37  3.000
 HX6  C32  C14  C12  120.85  3.000
 HX6  H2   C11  C61  119.15  3.000
 HX6  H2   C11  C21  119.87  3.000
 HX6  C61  C11  C21  120.98  3.000
 HX6  H3   C12  C62  119.87  3.000
 HX6  H3   C12  C14  119.68  3.000
 HX6  C62  C12  C14  120.45  3.000
 HX6  H5   C1   H4   107.22  3.000
 HX6  H5   C1   C32  109.65  3.000
 HX6  H4   C1   C32  109.68  3.000
 HX6  H5   C1   C21  109.51  3.000
 HX6  H4   C1   C21  109.56  3.000
 HX6  C32  C1   C21  111.14  3.000
 HX6  C51  S1   O7   107.96  3.000
 HX6  O7   S1   N7   112.79  3.000
 HX6  C51  S1   N7   100.96  3.000
 HX6  N7   S1   O5   105.77  3.000
 HX6  O7   S1   O5   118.35  3.000
 HX6  C51  S1   O5   109.62  3.000
 HX6  H7   N7   H6   110.09  3.000
 HX6  H7   N7   S1   112.50  3.000
 HX6  H6   N7   S1   111.40  3.000
 HX6  H8   N13  C72  124.00  3.000
 HX6  H8   N13  O18  115.29  3.000
 HX6  C72  N13  O18  120.33  3.000
 HX6  H9   O18  N13  106.47  3.000
 HX6  C31  C21  C1   120.73  3.000
 HX6  C31  C21  C11  118.82  3.000
 HX6  C1   C21  C11  120.43  3.000
 HX6  H10  C31  C41  119.36  3.000
 HX6  H10  C31  C21  119.67  3.000
 HX6  C41  C31  C21  120.97  3.000
 HX6  C42  C32  C1   120.94  3.000
 HX6  C1   C32  C14  120.51  3.000
 HX6  C42  C32  C14  118.53  3.000
 HX6  H11  C41  C51  121.10  3.000
 HX6  H11  C41  C31  119.77  3.000
 HX6  C51  C41  C31  119.14  3.000
 HX6  H12  C42  C52  119.41  3.000
 HX6  H12  C42  C32  119.69  3.000
 HX6  C52  C42  C32  120.90  3.000
 HX6  C61  C51  C41  120.99  3.000
 HX6  C41  C51  S1   119.08  3.000
 HX6  C61  C51  S1   119.93  3.000
 HX6  H13  C52  C62  121.10  3.000
 HX6  H13  C52  C42  118.54  3.000
 HX6  C62  C52  C42  120.33  3.000
 HX6  H14  C61  C51  121.03  3.000
 HX6  H14  C61  C11  119.86  3.000
 HX6  C51  C61  C11  119.11  3.000
 HX6  C72  C62  C52  122.74  3.000
 HX6  C52  C62  C12  118.94  3.000
 HX6  C72  C62  C12  118.28  3.000
 HX6  C62  C72  O16  122.28  3.000
 HX6  C62  C72  N13  114.30  3.000
 HX6  O16  C72  N13  123.41  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
 HX6  CONST_01  C52  C62  C12  C14     0.00   0.0  0
 HX6  CONST_02  C52  C42  C32  C14     0.00   0.0  0
 HX6  CONST_03  C41  C31  C21  C11     0.00   0.0  0
 HX6  CONST_04  C41  C51  C61  C11     0.00   0.0  0
 HX6  CONST_05  C42  C52  C62  C12     0.00   0.0  0
 HX6  CONST_06  C42  C32  C14  C12     0.00   0.0  0
 HX6  CONST_07  C51  C61  C11  C21     0.00   0.0  0
 HX6  CONST_08  C51  C41  C31  C21     0.00   0.0  0
 HX6  CONST_09  C61  C11  C21  C31     0.00   0.0  0
 HX6  CONST_10  C61  C51  C41  C31     0.00   0.0  0
 HX6  CONST_11  C62  C52  C42  C32     0.00   0.0  0
 HX6  CONST_12  C62  C12  C14  C32     0.00   0.0  0
 HX6  CONST_13  C72  C62  C12  C14   180.00   0.0  0
 HX6  CONST_14  S1   C51  C61  C11   180.00   0.0  0
 HX6  CONST_15  C1   C32  C14  C12   180.00   0.0  0
 HX6  CONST_16  C52  C42  C32  C1    180.00   0.0  0
 HX6  CONST_17  C61  C11  C21  C1    180.00   0.0  0
 HX6  CONST_18  C41  C31  C21  C1    180.00   0.0  0
 HX6  CONST_19  C31  C41  C51  S1    180.00   0.0  0
 HX6  CONST_20  C72  C62  C52  C42   180.00   0.0  0
 HX6  CONST_21  H12  C42  C32  C14   180.00   0.0  0
 HX6  CONST_22  H10  C31  C21  C11   180.00   0.0  0
 HX6  CONST_23  H13  C52  C62  C12   180.00   0.0  0
 HX6  CONST_24  H14  C61  C11  C21   180.00   0.0  0
 HX6  CONST_25  H11  C41  C31  C21   180.00   0.0  0
 HX6  CONST_26  H2   C11  C21  C31   180.00   0.0  0
 HX6  CONST_27  H13  C52  C42  C32   180.00   0.0  0
 HX6  CONST_28  H3   C12  C14  C32   180.00   0.0  0
 HX6  CONST_29  H14  C61  C51  C41   180.00   0.0  0
 HX6  CONST_30  H1   C14  C32  C42   180.00   0.0  0
 HX6  CONST_31  H2   C11  C61  C51   180.00   0.0  0
 HX6  CONST_32  H10  C31  C41  C51   180.00   0.0  0
 HX6  CONST_33  H3   C12  C62  C52   180.00   0.0  0
 HX6  CONST_34  H11  C41  C51  C61   180.00   0.0  0
 HX6  CONST_35  H12  C42  C52  C62   180.00   0.0  0
 HX6  CONST_36  H1   C14  C12  C62   180.00   0.0  0
 HX6  CONST_37  C62  C72  N13  O18   180.00   0.0  0
 HX6  CONST_38  H8   N13  C72  C62     0.00   0.0  0
 HX6  CONST_39  O18  N13  C72  O16     0.00   0.0  0
 HX6  CONST_40  H8   N13  C72  O16   180.00   0.0  0
 HX6  Var_01    C21  C1   C32  C14    82.41  30.0  2
 HX6  Var_02    C32  C1   C21  C11    81.52  30.0  2
 HX6  Var_03    C42  C32  C1   C21   -95.84  30.0  3
 HX6  Var_04    C32  C1   C21  C31   -97.06  30.0  2
 HX6  Var_05    N13  C72  C62  C12   146.33  30.0  2
 HX6  Var_06    O16  C72  C62  C12   -32.21  30.0  2
 HX6  Var_07    C61  C51  S1   O5   -148.82  30.0  3
 HX6  Var_08    C41  C51  S1   O5     31.10  30.0  3
 HX6  Var_09    C61  C51  S1   N7     99.91  30.0  3
 HX6  Var_10    C41  C51  S1   N7    -80.17  30.0  3
 HX6  Var_11    C61  C51  S1   O7    -18.62  30.0  3
 HX6  Var_12    C41  C51  S1   O7    161.30  30.0  3
 HX6  Var_13    C52  C62  C72  N13   -36.02  30.0  2
 HX6  Var_14    C52  C62  C72  O16   145.43  30.0  2
 HX6  Var_15    H4   C1   C32  C14  -156.30  30.0  2
 HX6  Var_16    H5   C1   C32  C14   -38.80  30.0  2
 HX6  Var_17    H4   C1   C21  C11   -39.85  30.0  2
 HX6  Var_18    H5   C1   C21  C11  -157.18  30.0  2
 HX6  Var_19    H4   C1   C21  C31   141.57  30.0  2
 HX6  Var_20    H5   C1   C21  C31    24.24  30.0  2
 HX6  Var_21    H4   C1   C32  C42    25.46  30.0  2
 HX6  Var_22    H5   C1   C32  C42   142.95  30.0  2
 HX6  Var_23    H6   N7   S1   C51   162.87  30.0  3
 HX6  Var_24    H7   N7   S1   C51   -72.96  30.0  3
 HX6  Var_25    H6   N7   S1   O5     48.67  30.0  3
 HX6  Var_26    H7   N7   S1   O5    172.83  30.0  3
 HX6  Var_27    H6   N7   S1   O7    -82.17  30.0  3
 HX6  Var_28    H7   N7   S1   O7     42.00  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
 HX6  plan-1  C11  0.020
 HX6  plan-1  C1   0.020
 HX6  plan-1  S1   0.020
 HX6  plan-1  C21  0.020
 HX6  plan-1  C31  0.020
 HX6  plan-1  C41  0.020
 HX6  plan-1  C51  0.020
 HX6  plan-1  C61  0.020
 HX6  plan-1  H2   0.020
 HX6  plan-1  H10  0.020
 HX6  plan-1  H11  0.020
 HX6  plan-1  H14  0.020
 HX6  plan-2  C14  0.020
 HX6  plan-2  C12  0.020
 HX6  plan-2  C1   0.020
 HX6  plan-2  C32  0.020
 HX6  plan-2  C42  0.020
 HX6  plan-2  C52  0.020
 HX6  plan-2  C62  0.020
 HX6  plan-2  C72  0.020
 HX6  plan-2  H1   0.020
 HX6  plan-2  H3   0.020
 HX6  plan-2  H12  0.020
 HX6  plan-2  H13  0.020
 HX6  plan-3  N13  0.020
 HX6  plan-3  O16  0.020
 HX6  plan-3  O18  0.020
 HX6  plan-3  C62  0.020
 HX6  plan-3  C72  0.020
 HX6  plan-3  H8   0.020

