# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:45:41 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2
#
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
 HXR  HXR  "N-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide"
  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 (reasonable std)
;

data_comp_HXR
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
 HXR  C4   C  CR16  0  -0.215  13.4157  46.3700  -2.0341
 HXR  C14  C  C     0   0.522   8.8815  48.5639   5.2187
 HXR  C5   C  CR6   0  -0.218  13.2218  47.4821  -2.8443
 HXR  C6   C  CR16  0  -0.219  12.3314  48.4812  -2.4815
 HXR  C11  C  CR6   0   0.040   9.6787  47.1429   3.2541
 HXR  C7   C  CR16  0  -0.286   9.7305  47.5445   0.8730
 HXR  C8   C  CR6   0   0.073  11.0758  47.1793   0.8160
 HXR  C9   C  CR16  0  -0.288  11.7039  46.7695   1.9910
 HXR  C10  C  CR16  0  -0.263  11.0151  46.7590   3.1944
 HXR  C12  C  CR16  0  -0.262   9.0424  47.5200   2.0736
 HXR  N1   N  NC2   0  -0.879  15.6531  48.1154  -3.9854
 HXR  C3   C  CR16  0  -0.294  12.7207  46.2718  -0.8414
 HXR  C1   C  CR16  0  -0.291  11.6327  48.3644  -1.2926
 HXR  O1   O  OS    0  -0.654  14.2514  46.3045  -4.9407
 HXR  S1   S  S     0   1.363  14.1275  47.6310  -4.3614
 HXR  C2   C  CR6   0   0.093  11.8185  47.2652  -0.4549
 HXR  O2   O  OS    0  -0.651  13.5272  48.7123  -5.1232
 HXR  N7   N  NH1   0  -0.348   9.5428  49.5502   4.6160
 HXR  O7   O  O     0  -0.512   8.2618  48.7633   6.2595
 HXR  O8   O  OH1   0  -0.548   9.5043  50.8185   5.1279
 HXR  H1   H  HCR6  0   0.283  14.0987  45.5811  -2.3216
 HXR  H2   H  HCR6  0   0.284  12.1792  49.3465  -3.1114
 HXR  H3   H  HCR6  0   0.261   9.2109  47.8374  -0.0307
 HXR  H4   H  HCR6  0   0.260  12.7495  46.4879   1.9758
 HXR  H5   H  HCR6  0   0.260  11.5292  46.4618   4.1006
 HXR  H6   H  HCR6  0   0.261   7.9965  47.8026   2.0948
 HXR  H7   H  HCH2  0   0.294   7.9080  46.8739   4.4316
 HXR  H8   H  HCH2  0   0.296   9.3914  46.5201   5.2883
 HXR  H9   H  HNC2  0   0.415  15.6921  49.0213  -3.5309
 HXR  H10  H  HNC2  0   0.416  16.1859  47.4229  -3.4700
 HXR  H11  H  HCR6  0   0.269  12.8644  45.3990  -0.2173
 HXR  H12  H  HCR6  0   0.269  10.9498  49.1541  -1.0074
 HXR  H13  H  HNH1  0   0.432  10.0041  49.4997   3.7217
 HXR  H14  H  HOH1  0   0.466   8.9134  50.7432   5.8958
 HXR  C13  C  CH2   0  -0.629   8.9425  47.2005   4.5609

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
 HXR  O1   S1   double    1.453  0.020  1.453
 HXR  O2   S1   double    1.453  0.020  1.453
 HXR  S1   N1   single    1.644  0.020  1.644
 HXR  S1   C5   single    1.773  0.020  1.773
 HXR  C5   C6   aromatic  1.387  0.020  1.387
 HXR  C5   C4   aromatic  1.390  0.020  1.390
 HXR  C6   C1   aromatic  1.384  0.020  1.384
 HXR  C4   C3   aromatic  1.384  0.020  1.384
 HXR  C1   C2   aromatic  1.394  0.020  1.394
 HXR  C3   C2   aromatic  1.396  0.020  1.396
 HXR  C2   C8   single    1.475  0.020  1.475
 HXR  C7   C8   aromatic  1.395  0.020  1.395
 HXR  C7   C12  aromatic  1.384  0.020  1.384
 HXR  C8   C9   aromatic  1.394  0.020  1.394
 HXR  C12  C11  aromatic  1.393  0.020  1.393
 HXR  C9   C10  aromatic  1.387  0.020  1.387
 HXR  C11  C10  aromatic  1.392  0.020  1.392
 HXR  C11  C13  single    1.501  0.020  1.501
 HXR  C13  C14  single    1.515  0.020  1.515
 HXR  N7   C14  single    1.332  0.020  1.332
 HXR  N7   O8   single    1.368  0.020  1.368
 HXR  C14  O7   double    1.228  0.020  1.228
 HXR  C4   H1   single    0.930  0.020  1.080
 HXR  C6   H2   single    0.930  0.020  1.080
 HXR  C7   H3   single    0.930  0.020  1.080
 HXR  C9   H4   single    0.930  0.020  1.080
 HXR  C10  H5   single    0.930  0.020  1.080
 HXR  C12  H6   single    0.930  0.020  1.080
 HXR  C13  H7   single    0.970  0.020  1.090
 HXR  C13  H8   single    0.970  0.020  1.090
 HXR  N1   H9   single    0.890  0.020  1.040
 HXR  N1   H10  single    0.890  0.020  1.040
 HXR  C3   H11  single    0.930  0.020  1.080
 HXR  C1   H12  single    0.930  0.020  1.080
 HXR  N7   H13  single    0.860  0.020  1.020
 HXR  O8   H14  single    0.850  0.020  0.980

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
 HXR  H1   C4   C3   119.61  3.000
 HXR  H1   C4   C5   121.10  3.000
 HXR  C3   C4   C5   119.29  3.000
 HXR  O7   C14  N7   120.93  3.000
 HXR  O7   C14  C13  122.32  3.000
 HXR  N7   C14  C13  116.74  3.000
 HXR  S1   C5   C6   119.43  3.000
 HXR  C6   C5   C4   120.91  3.000
 HXR  S1   C5   C4   119.66  3.000
 HXR  H2   C6   C1   119.80  3.000
 HXR  H2   C6   C5   120.98  3.000
 HXR  C1   C6   C5   119.21  3.000
 HXR  C13  C11  C12  120.22  3.000
 HXR  C13  C11  C10  121.26  3.000
 HXR  C12  C11  C10  118.48  3.000
 HXR  H3   C7   C12  119.35  3.000
 HXR  H3   C7   C8   119.96  3.000
 HXR  C12  C7   C8   120.68  3.000
 HXR  C2   C8   C9   121.11  3.000
 HXR  C9   C8   C7   118.49  3.000
 HXR  C2   C8   C7   120.37  3.000
 HXR  H4   C9   C10  119.33  3.000
 HXR  H4   C9   C8   119.97  3.000
 HXR  C10  C9   C8   120.66  3.000
 HXR  H5   C10  C9   119.49  3.000
 HXR  H5   C10  C11  119.70  3.000
 HXR  C9   C10  C11  120.80  3.000
 HXR  H6   C12  C7   119.49  3.000
 HXR  H6   C12  C11  119.66  3.000
 HXR  C7   C12  C11  120.85  3.000
 HXR  H10  N1   H9   111.22  3.000
 HXR  H10  N1   S1   113.72  3.000
 HXR  H9   N1   S1   113.66  3.000
 HXR  H11  C3   C2   119.98  3.000
 HXR  H11  C3   C4   119.17  3.000
 HXR  C2   C3   C4   120.83  3.000
 HXR  H12  C1   C2   120.06  3.000
 HXR  H12  C1   C6   118.90  3.000
 HXR  C2   C1   C6   121.02  3.000
 HXR  O2   S1   O1   120.39  3.000
 HXR  O2   S1   N1   106.50  3.000
 HXR  O1   S1   N1   106.33  3.000
 HXR  N1   S1   C5   107.64  3.000
 HXR  O2   S1   C5   107.47  3.000
 HXR  O1   S1   C5   107.94  3.000
 HXR  C1   C2   C3   118.72  3.000
 HXR  C3   C2   C8   121.50  3.000
 HXR  C1   C2   C8   119.78  3.000
 HXR  H13  N7   O8   113.04  3.000
 HXR  H13  N7   C14  126.30  3.000
 HXR  O8   N7   C14  120.22  3.000
 HXR  H14  O8   N7   103.94  3.000
 HXR  H8   C13  H7   106.37  3.000
 HXR  H8   C13  C11  110.75  3.000
 HXR  H7   C13  C11  110.48  3.000
 HXR  H8   C13  C14  106.73  3.000
 HXR  H7   C13  C14  106.39  3.000
 HXR  C11  C13  C14  115.61  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
 HXR  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 HXR  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 HXR  CONST_03  C8   C2   C3   C4    180.00   0.0  0
 HXR  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 HXR  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 HXR  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 HXR  CONST_07  C3   C2   C1   C6      0.00   0.0  0
 HXR  CONST_08  C8   C2   C1   C6    180.00   0.0  0
 HXR  CONST_09  C8   C7   C12  C11     0.00   0.0  0
 HXR  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 HXR  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 HXR  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 HXR  CONST_17  C12  C7   C8   C9      0.00   0.0  0
 HXR  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 HXR  CONST_19  C2   C8   C9   C10   180.00   0.0  0
 HXR  CONST_20  C2   C8   C7   C12   180.00   0.0  0
 HXR  CONST_21  C13  C11  C12  C7    180.00   0.0  0
 HXR  CONST_22  C13  C11  C10  C9    180.00   0.0  0
 HXR  CONST_23  S1   C5   C4   C3    180.00   0.0  0
 HXR  CONST_24  S1   C5   C6   C1    180.00   0.0  0
 HXR  CONST_25  H2   C6   C5   C4    180.00   0.0  0
 HXR  CONST_26  H12  C1   C6   C5    180.00   0.0  0
 HXR  CONST_27  H11  C3   C4   C5    180.00   0.0  0
 HXR  CONST_28  H1   C4   C5   C6    180.00   0.0  0
 HXR  CONST_29  H3   C7   C12  C11   180.00   0.0  0
 HXR  CONST_30  H4   C9   C10  C11   180.00   0.0  0
 HXR  CONST_31  H4   C9   C8   C7    180.00   0.0  0
 HXR  CONST_32  H12  C1   C2   C8      0.00   0.0  0
 HXR  CONST_33  H11  C3   C2   C8      0.00   0.0  0
 HXR  CONST_34  H6   C12  C7   C8    180.00   0.0  0
 HXR  CONST_35  H5   C10  C9   C8    180.00   0.0  0
 HXR  CONST_36  H3   C7   C8   C9    180.00   0.0  0
 HXR  CONST_37  H6   C12  C11  C10   180.00   0.0  0
 HXR  CONST_38  H5   C10  C11  C12   180.00   0.0  0
 HXR  CONST_39  H12  C1   C2   C3    180.00   0.0  0
 HXR  CONST_40  H11  C3   C2   C1    180.00   0.0  0
 HXR  CONST_41  H2   C6   C1   C2    180.00   0.0  0
 HXR  CONST_42  H1   C4   C3   C2    180.00   0.0  0
 HXR  CONST_43  H3   C7   C8   C2      0.00   0.0  0
 HXR  CONST_44  H4   C9   C8   C2      0.00   0.0  0
 HXR  CONST_45  O8   N7   C14  C13   180.00   0.0  0
 HXR  CONST_46  O8   N7   C14  O7      0.00   0.0  0
 HXR  CONST_47  H13  N7   C14  C13     0.00   0.0  0
 HXR  CONST_48  H13  N7   C14  O7    180.00   0.0  0
 HXR  Var_01    O1   S1   C5   C4     36.73  30.0  2
 HXR  Var_02    O2   S1   C5   C4    167.98  30.0  2
 HXR  Var_03    N1   S1   C5   C4    -77.66  30.0  2
 HXR  Var_04    C12  C11  C13  C14   -81.76  30.0  2
 HXR  Var_05    C10  C11  C13  C14    96.05  30.0  2
 HXR  Var_06    O1   S1   C5   C6   -143.45  30.0  2
 HXR  Var_07    O2   S1   C5   C6    -12.21  30.0  2
 HXR  Var_08    N1   S1   C5   C6    102.15  30.0  2
 HXR  Var_09    H7   C13  C11  C10  -143.08  30.0  2
 HXR  Var_10    H8   C13  C11  C10   -25.49  30.0  2
 HXR  Var_11    H7   C13  C11  C12    39.11  30.0  2
 HXR  Var_12    H8   C13  C11  C12   156.70  30.0  2
 HXR  Var_13    N7   C14  C13  C11    -3.56  30.0  3
 HXR  Var_14    O7   C14  C13  C11   176.76  30.0  3
 HXR  Var_15    H9   N1   S1   C5    -61.96  30.0  3
 HXR  Var_16    H10  N1   S1   C5     66.66  30.0  3
 HXR  Var_17    H9   N1   S1   O1   -177.43  30.0  3
 HXR  Var_18    H10  N1   S1   O1    -48.81  30.0  3
 HXR  Var_19    H9   N1   S1   O2     53.04  30.0  3
 HXR  Var_20    H10  N1   S1   O2   -178.34  30.0  3
 HXR  Var_21    H7   C13  C14  N7   -126.62  30.0  2
 HXR  Var_22    H8   C13  C14  N7    120.10  30.0  2
 HXR  Var_23    H7   C13  C14  O7     53.70  30.0  2
 HXR  Var_24    H8   C13  C14  O7    -59.57  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
 HXR  plan-1  C4   0.020
 HXR  plan-1  C5   0.020
 HXR  plan-1  C6   0.020
 HXR  plan-1  C8   0.020
 HXR  plan-1  C3   0.020
 HXR  plan-1  C1   0.020
 HXR  plan-1  S1   0.020
 HXR  plan-1  C2   0.020
 HXR  plan-1  H1   0.020
 HXR  plan-1  H2   0.020
 HXR  plan-1  H11  0.020
 HXR  plan-1  H12  0.020
 HXR  plan-2  C11  0.020
 HXR  plan-2  C7   0.020
 HXR  plan-2  C8   0.020
 HXR  plan-2  C9   0.020
 HXR  plan-2  C10  0.020
 HXR  plan-2  C12  0.020
 HXR  plan-2  C2   0.020
 HXR  plan-2  H3   0.020
 HXR  plan-2  H4   0.020
 HXR  plan-2  H5   0.020
 HXR  plan-2  H6   0.020
 HXR  plan-2  C13  0.020
 HXR  plan-3  C14  0.020
 HXR  plan-3  N7   0.020
 HXR  plan-3  O7   0.020
 HXR  plan-3  O8   0.020
 HXR  plan-3  H13  0.020
 HXR  plan-3  C13  0.020

