# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:59:31 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: ~{N}-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CC(=O)NCC(=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
 HY6  HY6  "N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide"
  ligand  32  19  .  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_HY6
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
 HY6  C5   C  C     0   0.495  47.2884  -15.1505  -4.7852
 HY6  C11  C  CR16  0  -0.283  46.3507  -13.6639   1.9392
 HY6  N1   N  NH1   0  -0.642  46.8077  -14.4463  -2.5283
 HY6  N2   N  NH1   0  -0.373  47.8929  -16.0659  -5.5619
 HY6  C3   C  CH2   0  -0.381  47.6773  -15.2691  -3.3206
 HY6  C1   C  CH2   0  -0.674  45.8080  -13.5686  -0.5109
 HY6  O1   O  O     0  -0.477  47.5844  -15.1873  -0.5503
 HY6  S1   S  S     0   1.358  48.1656  -11.1434   4.4959
 HY6  C2   C  C     0   0.568  46.8293  -14.4718  -1.1887
 HY6  O2   O  O     0  -0.456  46.4999  -14.3193  -5.1918
 HY6  O3   O  OH1   0  -0.536  47.8415  -15.9340  -6.9171
 HY6  O5   O  OS    0  -0.662  47.8178   -9.7319   4.5639
 HY6  N7   N  NC2   0  -0.888  49.7788  -11.1917   4.1313
 HY6  O7   O  OS    0  -0.647  47.8153  -11.9975   5.6221
 HY6  C21  C  CR6   0   0.151  46.3664  -12.9599   0.7403
 HY6  C31  C  CR16  0  -0.280  46.9383  -11.6891   0.7113
 HY6  C41  C  CR16  0  -0.203  47.4896  -11.1315   1.8514
 HY6  C51  C  CR6   0  -0.220  47.4694  -11.8585   3.0353
 HY6  C61  C  CR16  0  -0.225  46.8988  -13.1205   3.0908
 HY6  H1   H  HCR6  0   0.263  45.8956  -14.6450   1.9809
 HY6  H2   H  HNH1  0   0.420  48.6574  -16.6339  -5.2215
 HY6  H3   H  HCH2  0   0.281  47.6246  -16.3134  -3.0023
 HY6  H4   H  HCH2  0   0.283  45.4565  -12.7923  -1.1922
 HY6  H5   H  HCH2  0   0.301  44.9424  -14.1926  -0.2702
 HY6  H6   H  HOH1  0   0.478  47.1750  -16.5643  -7.2209
 HY6  H7   H  HNC2  0   0.416  50.3105  -10.5510   4.7141
 HY6  H8   H  HNC2  0   0.413  50.1650  -12.1288   4.1937
 HY6  H9   H  HCR6  0   0.267  46.9514  -11.1266  -0.2142
 HY6  H10  H  HCR6  0   0.282  47.9309  -10.1442   1.8108
 HY6  H11  H  HCR6  0   0.280  46.8760  -13.6804   4.0153
 HY6  H12  H  HNH1  0   0.405  46.1994  -13.8078  -3.0190
 HY6  H13  H  HCH2  0   0.284  48.7239  -14.9625  -3.2137

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
 HY6  O3   N2   single    1.362  0.020  1.362
 HY6  O2   C5   double    1.216  0.020  1.216
 HY6  N2   C5   single    1.344  0.020  1.344
 HY6  C5   C3   single    1.520  0.020  1.520
 HY6  C3   N1   single    1.436  0.020  1.436
 HY6  N1   C2   single    1.340  0.020  1.340
 HY6  C2   O1   double    1.220  0.020  1.220
 HY6  C2   C1   single    1.523  0.020  1.523
 HY6  C1   C21  single    1.499  0.020  1.499
 HY6  C21  C31  aromatic  1.394  0.020  1.394
 HY6  C21  C11  aromatic  1.390  0.020  1.390
 HY6  C31  C41  aromatic  1.384  0.020  1.384
 HY6  C11  C61  aromatic  1.386  0.020  1.386
 HY6  C41  C51  aromatic  1.389  0.020  1.389
 HY6  C61  C51  aromatic  1.386  0.020  1.386
 HY6  C51  S1   single    1.769  0.020  1.769
 HY6  N7   S1   single    1.655  0.020  1.655
 HY6  S1   O7   double    1.456  0.020  1.456
 HY6  S1   O5   double    1.455  0.020  1.455
 HY6  C11  H1   single    0.930  0.020  1.080
 HY6  N2   H2   single    0.890  0.020  1.040
 HY6  C3   H3   single    0.970  0.020  1.090
 HY6  C1   H4   single    0.970  0.020  1.090
 HY6  C1   H5   single    0.970  0.020  1.090
 HY6  O3   H6   single    0.850  0.020  0.980
 HY6  N7   H7   single    0.890  0.020  1.040
 HY6  N7   H8   single    0.890  0.020  1.040
 HY6  C31  H9   single    0.930  0.020  1.080
 HY6  C41  H10  single    0.930  0.020  1.080
 HY6  C61  H11  single    0.930  0.020  1.080
 HY6  N1   H12  single    0.860  0.020  1.020
 HY6  C3   H13  single    0.970  0.020  1.090

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
 HY6  O2   C5   C3   122.79  3.000
 HY6  C3   C5   N2   112.87  3.000
 HY6  O2   C5   N2   124.33  3.000
 HY6  H1   C11  C61  119.31  3.000
 HY6  H1   C11  C21  119.80  3.000
 HY6  C61  C11  C21  120.89  3.000
 HY6  H12  N1   C2   120.51  3.000
 HY6  H12  N1   C3   117.35  3.000
 HY6  C2   N1   C3   122.08  3.000
 HY6  H2   N2   O3   114.69  3.000
 HY6  H2   N2   C5   121.86  3.000
 HY6  O3   N2   C5   119.46  3.000
 HY6  H13  C3   H3   106.56  3.000
 HY6  H13  C3   N1   111.37  3.000
 HY6  H3   C3   N1   110.96  3.000
 HY6  H13  C3   C5   108.45  3.000
 HY6  H3   C3   C5   110.05  3.000
 HY6  N1   C3   C5   109.40  3.000
 HY6  H5   C1   H4   106.76  3.000
 HY6  H5   C1   C21  110.04  3.000
 HY6  H4   C1   C21  110.62  3.000
 HY6  H5   C1   C2   106.88  3.000
 HY6  H4   C1   C2   111.11  3.000
 HY6  C21  C1   C2   111.26  3.000
 HY6  C51  S1   O7   107.87  3.000
 HY6  O7   S1   N7   112.82  3.000
 HY6  C51  S1   N7   100.95  3.000
 HY6  O7   S1   O5   118.38  3.000
 HY6  N7   S1   O5   105.76  3.000
 HY6  C51  S1   O5   109.67  3.000
 HY6  O1   C2   C1   122.00  3.000
 HY6  C1   C2   N1   115.02  3.000
 HY6  O1   C2   N1   122.95  3.000
 HY6  H6   O3   N2   106.00  3.000
 HY6  H8   N7   H7   110.34  3.000
 HY6  H8   N7   S1   112.59  3.000
 HY6  H7   N7   S1   111.43  3.000
 HY6  C31  C21  C1   120.37  3.000
 HY6  C31  C21  C11  118.96  3.000
 HY6  C1   C21  C11  120.66  3.000
 HY6  H9   C31  C41  119.33  3.000
 HY6  H9   C31  C21  119.75  3.000
 HY6  C41  C31  C21  120.91  3.000
 HY6  H10  C41  C51  121.01  3.000
 HY6  H10  C41  C31  119.95  3.000
 HY6  C51  C41  C31  119.04  3.000
 HY6  C61  C51  C41  121.10  3.000
 HY6  C61  C51  S1   119.80  3.000
 HY6  C41  C51  S1   119.10  3.000
 HY6  H11  C61  C51  120.96  3.000
 HY6  H11  C61  C11  119.94  3.000
 HY6  C51  C61  C11  119.10  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
 HY6  CONST_01  C41  C31  C21  C11     0.00   0.0  0
 HY6  CONST_02  C41  C51  C61  C11     0.00   0.0  0
 HY6  CONST_03  C51  C41  C31  C21     0.00   0.0  0
 HY6  CONST_04  C51  C61  C11  C21     0.00   0.0  0
 HY6  CONST_05  C61  C11  C21  C31     0.00   0.0  0
 HY6  CONST_06  C61  C51  C41  C31     0.00   0.0  0
 HY6  CONST_07  S1   C51  C61  C11   180.00   0.0  0
 HY6  CONST_08  C41  C31  C21  C1    180.00   0.0  0
 HY6  CONST_09  C61  C11  C21  C1    180.00   0.0  0
 HY6  CONST_10  C31  C41  C51  S1    180.00   0.0  0
 HY6  CONST_11  H9   C31  C21  C11   180.00   0.0  0
 HY6  CONST_12  H10  C41  C31  C21   180.00   0.0  0
 HY6  CONST_13  H11  C61  C11  C21   180.00   0.0  0
 HY6  CONST_14  H1   C11  C21  C31   180.00   0.0  0
 HY6  CONST_15  H11  C61  C51  C41   180.00   0.0  0
 HY6  CONST_16  H9   C31  C41  C51   180.00   0.0  0
 HY6  CONST_17  H1   C11  C61  C51   180.00   0.0  0
 HY6  CONST_18  H10  C41  C51  C61   180.00   0.0  0
 HY6  CONST_19  O3   N2   C5   C3    180.00   0.0  0
 HY6  CONST_20  O1   C2   N1   C3      0.00   0.0  0
 HY6  CONST_21  C1   C2   N1   C3    180.00   0.0  0
 HY6  CONST_22  O3   N2   C5   O2      0.00   0.0  0
 HY6  CONST_23  H2   N2   C5   C3      0.00   0.0  0
 HY6  CONST_24  H12  N1   C2   C1      0.00   0.0  0
 HY6  CONST_25  H12  N1   C2   O1    180.00   0.0  0
 HY6  CONST_26  H2   N2   C5   O2    180.00   0.0  0
 HY6  Var_01    C2   C1   C21  C11   -83.28  30.0  3
 HY6  Var_02    C31  C21  C1   C2     95.21  30.0  2
 HY6  Var_03    C41  C51  S1   O5     40.26  30.0  3
 HY6  Var_04    C61  C51  S1   O5   -138.88  30.0  3
 HY6  Var_05    C41  C51  S1   N7    -71.02  30.0  3
 HY6  Var_06    C61  C51  S1   N7    109.84  30.0  3
 HY6  Var_07    C41  C51  S1   O7    170.47  30.0  3
 HY6  Var_08    C61  C51  S1   O7     -8.67  30.0  3
 HY6  Var_09    H4   C1   C21  C11   152.71  30.0  3
 HY6  Var_10    H5   C1   C21  C11    34.98  30.0  3
 HY6  Var_11    H4   C1   C21  C31   -28.80  30.0  3
 HY6  Var_12    H5   C1   C21  C31  -146.52  30.0  3
 HY6  Var_13    C21  C1   C2   N1   -143.54  30.0  3
 HY6  Var_14    C21  C1   C2   O1     38.21  30.0  3
 HY6  Var_15    H7   N7   S1   C51   161.13  30.0  3
 HY6  Var_16    H8   N7   S1   C51   -74.28  30.0  3
 HY6  Var_17    C2   N1   C3   C5    172.55  30.0  3
 HY6  Var_18    O2   C5   C3   N1     10.37  30.0  2
 HY6  Var_19    N2   C5   C3   N1   -168.82  30.0  2
 HY6  Var_20    H12  N1   C3   C5    -10.18  30.0  3
 HY6  Var_21    H4   C1   C2   N1    -19.80  30.0  3
 HY6  Var_22    H5   C1   C2   N1     96.31  30.0  3
 HY6  Var_23    H3   C3   C5   N2    -46.67  30.0  3
 HY6  Var_24    H13  C3   C5   N2     69.54  30.0  3
 HY6  Var_25    H4   C1   C2   O1    161.94  30.0  3
 HY6  Var_26    H5   C1   C2   O1    -81.94  30.0  3
 HY6  Var_27    H3   C3   N1   C2     50.95  30.0  1
 HY6  Var_28    H13  C3   N1   C2    -67.58  30.0  1
 HY6  Var_29    H3   C3   C5   O2    132.51  30.0  3
 HY6  Var_30    H13  C3   C5   O2   -111.28  30.0  3
 HY6  Var_31    H7   N7   S1   O5     46.88  30.0  3
 HY6  Var_32    H8   N7   S1   O5    171.47  30.0  3
 HY6  Var_33    H7   N7   S1   O7    -84.01  30.0  3
 HY6  Var_34    H8   N7   S1   O7     40.59  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
 HY6  plan-1  C11  0.020
 HY6  plan-1  C1   0.020
 HY6  plan-1  S1   0.020
 HY6  plan-1  C21  0.020
 HY6  plan-1  C31  0.020
 HY6  plan-1  C41  0.020
 HY6  plan-1  C51  0.020
 HY6  plan-1  C61  0.020
 HY6  plan-1  H1   0.020
 HY6  plan-1  H9   0.020
 HY6  plan-1  H10  0.020
 HY6  plan-1  H11  0.020
 HY6  plan-2  C5   0.020
 HY6  plan-2  N2   0.020
 HY6  plan-2  C3   0.020
 HY6  plan-2  O2   0.020
 HY6  plan-2  O3   0.020
 HY6  plan-2  H2   0.020
 HY6  plan-3  N1   0.020
 HY6  plan-3  C3   0.020
 HY6  plan-3  C1   0.020
 HY6  plan-3  O1   0.020
 HY6  plan-3  C2   0.020
 HY6  plan-3  H12  0.020

