# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:51:43 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2
#
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
 HS4  HS4  N~2~-(biphenyl-4-ylsulfonyl)-N-oxoglycinamide  ligand  35  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS4
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
 HS4  O4    O  OS    0  -0.650  -1.8868  -3.0823   0.1606
 HS4  S1    S  S     0   1.383  -1.7927  -1.8438  -0.5914
 HS4  O3    O  OS    0  -0.653  -2.1524  -1.8083  -1.9985
 HS4  N1    N  NC1   0  -0.734  -2.7812  -0.7762   0.1773
 HS4  C12   C  CH2   0  -0.403  -2.8905   0.5734  -0.3416
 HS4  C14   C  C     0   0.523  -3.7828   1.3652   0.6002
 HS4  O1    O  O     0  -0.466  -3.8108   1.1494   1.7973
 HS4  N2    N  NH1   0  -0.368  -4.4661   2.3358  -0.0170
 HS4  O2    O  OH1   0  -0.537  -5.3336   3.1128   0.6827
 HS4  C13   C  CR6   0  -0.224  -0.1464  -1.2152  -0.4332
 HS4  C10   C  CR16  0  -0.215   0.5771  -1.4880   0.7215
 HS4  C5    C  CR16  0  -0.299   1.8485  -0.9632   0.8619
 HS4  C11   C  CR16  0  -0.214   0.3929  -0.4273  -1.4407
 HS4  C8    C  CR16  0  -0.301   1.6653   0.0966  -1.2831
 HS4  C2    C  CR6   0   0.106   2.4128  -0.1607  -0.1333
 HS4  C1    C  CR6   0   0.090   3.7685   0.3987   0.0301
 HS4  C4    C  CR16  0  -0.307   4.6233   0.5336  -1.0656
 HS4  C7    C  CR16  0  -0.239   5.8964   1.0607  -0.9097
 HS4  C9    C  CR16  0  -0.261   6.3374   1.4639   0.3438
 HS4  C6    C  CR16  0  -0.239   5.4959   1.3339   1.4410
 HS4  C3    C  CR16  0  -0.307   4.2234   0.8050   1.2859
 HS4  HN1   H  HNC1  0   0.414  -2.6960  -0.8177   1.1889
 HS4  H12   H  HCH2  0   0.285  -1.9254   1.0948  -0.3897
 HS4  H12A  H  HCH2  0   0.292  -3.2999   0.5483  -1.3508
 HS4  H10   H  HCR6  0   0.287   0.1686  -2.1144   1.5034
 HS4  H5    H  HCR6  0   0.271   2.4154  -1.2041   1.7517
 HS4  H11   H  HCR6  0   0.288  -0.1624  -0.2168  -2.3445
 HS4  H8    H  HCR6  0   0.271   2.0682   0.7270  -2.0647
 HS4  H4    H  HCR6  0   0.259   4.3026   0.2061  -2.0465
 HS4  H7    H  HCR6  0   0.261   6.5469   1.1509  -1.7698
 HS4  H9    H  HCR6  0   0.261   7.3300   1.8775   0.4653
 HS4  H6    H  HCR6  0   0.261   5.8287   1.6496   2.4210
 HS4  H3    H  HCR6  0   0.259   3.5733   0.7292   2.1485
 HS4  H1    H  HNH1  0   0.424  -4.5237   2.4173  -1.0222
 HS4  H2    H  HOH1  0   0.481  -4.8471   3.9111   0.9287

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
 HS4  O4   S1    double    1.452  0.020  1.452
 HS4  S1   O3    double    1.453  0.020  1.453
 HS4  S1   N1    single    1.646  0.020  1.646
 HS4  S1   C13   single    1.769  0.020  1.769
 HS4  N1   C12   single    1.450  0.020  1.450
 HS4  C12  C14   single    1.520  0.020  1.520
 HS4  C14  O1    double    1.217  0.020  1.217
 HS4  C14  N2    single    1.338  0.020  1.338
 HS4  N2   O2    single    1.359  0.020  1.359
 HS4  C13  C10   aromatic  1.390  0.020  1.390
 HS4  C13  C11   aromatic  1.388  0.020  1.388
 HS4  C10  C5    aromatic  1.383  0.020  1.383
 HS4  C5   C2    aromatic  1.397  0.020  1.397
 HS4  C11  C8    aromatic  1.385  0.020  1.385
 HS4  C8   C2    aromatic  1.395  0.020  1.395
 HS4  C2   C1    single    1.476  0.020  1.476
 HS4  C1   C4    aromatic  1.396  0.020  1.396
 HS4  C1   C3    aromatic  1.396  0.020  1.396
 HS4  C4   C7    aromatic  1.387  0.020  1.387
 HS4  C7   C9    aromatic  1.389  0.020  1.389
 HS4  C9   C6    aromatic  1.389  0.020  1.389
 HS4  C6   C3    aromatic  1.387  0.020  1.387
 HS4  N1   HN1   single    0.890  0.020  1.040
 HS4  C12  H12   single    0.970  0.020  1.090
 HS4  C12  H12A  single    0.970  0.020  1.090
 HS4  C10  H10   single    0.930  0.020  1.080
 HS4  C5   H5    single    0.930  0.020  1.080
 HS4  C11  H11   single    0.930  0.020  1.080
 HS4  C8   H8    single    0.930  0.020  1.080
 HS4  C4   H4    single    0.930  0.020  1.080
 HS4  C7   H7    single    0.930  0.020  1.080
 HS4  C9   H9    single    0.930  0.020  1.080
 HS4  C6   H6    single    0.930  0.020  1.080
 HS4  C3   H3    single    0.930  0.020  1.080
 HS4  N2   H1    single    0.860  0.020  1.020
 HS4  O2   H2    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
 HS4  C13   S1   N1   106.66  3.000
 HS4  C13   S1   O3   107.96  3.000
 HS4  N1    S1   O3   106.73  3.000
 HS4  C13   S1   O4   108.48  3.000
 HS4  N1    S1   O4   105.82  3.000
 HS4  O3    S1   O4   120.43  3.000
 HS4  HN1   N1   C12  113.62  3.000
 HS4  HN1   N1   S1   112.84  3.000
 HS4  C12   N1   S1   118.82  3.000
 HS4  H12A  C12  H12  107.49  3.000
 HS4  H12A  C12  C14  111.43  3.000
 HS4  H12   C12  C14  107.21  3.000
 HS4  H12A  C12  N1   109.78  3.000
 HS4  H12   C12  N1   113.04  3.000
 HS4  C14   C12  N1   107.91  3.000
 HS4  N2    C14  O1   124.81  3.000
 HS4  N2    C14  C12  113.07  3.000
 HS4  O1    C14  C12  122.05  3.000
 HS4  H1    N2   O2   115.46  3.000
 HS4  H1    N2   C14  123.15  3.000
 HS4  O2    N2   C14  120.22  3.000
 HS4  H2    O2   N2   106.38  3.000
 HS4  C11   C13  C10  120.82  3.000
 HS4  C11   C13  S1   119.89  3.000
 HS4  C10   C13  S1   119.27  3.000
 HS4  H10   C10  C5   119.58  3.000
 HS4  H10   C10  C13  121.17  3.000
 HS4  C5    C10  C13  119.25  3.000
 HS4  H5    C5   C2   120.12  3.000
 HS4  H5    C5   C10  118.73  3.000
 HS4  C2    C5   C10  121.13  3.000
 HS4  H11   C11  C8   119.55  3.000
 HS4  H11   C11  C13  121.17  3.000
 HS4  C8    C11  C13  119.28  3.000
 HS4  H8    C8   C2   120.21  3.000
 HS4  H8    C8   C11  118.70  3.000
 HS4  C2    C8   C11  121.08  3.000
 HS4  C1    C2   C8   120.90  3.000
 HS4  C1    C2   C5   120.65  3.000
 HS4  C8    C2   C5   118.45  3.000
 HS4  C3    C1   C4   118.57  3.000
 HS4  C3    C1   C2   120.61  3.000
 HS4  C4    C1   C2   120.81  3.000
 HS4  H4    C4   C7   119.25  3.000
 HS4  H4    C4   C1   120.03  3.000
 HS4  C7    C4   C1   120.70  3.000
 HS4  H7    C7   C9   120.16  3.000
 HS4  H7    C7   C4   119.62  3.000
 HS4  C9    C7   C4   120.22  3.000
 HS4  H9    C9   C6   120.19  3.000
 HS4  H9    C9   C7   120.23  3.000
 HS4  C6    C9   C7   119.57  3.000
 HS4  H6    C6   C3   119.66  3.000
 HS4  H6    C6   C9   120.12  3.000
 HS4  C3    C6   C9   120.22  3.000
 HS4  H3    C3   C6   119.24  3.000
 HS4  H3    C3   C1   120.04  3.000
 HS4  C6    C3   C1   120.70  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
 HS4  CONST_01  C2   C5   C10  C13     0.00   0.0  0
 HS4  CONST_02  C2   C8   C11  C13     0.00   0.0  0
 HS4  CONST_03  C8   C11  C13  C10     0.00   0.0  0
 HS4  CONST_04  C8   C2   C5   C10     0.00   0.0  0
 HS4  CONST_05  C1   C2   C5   C10   180.00   0.0  0
 HS4  CONST_06  C11  C13  C10  C5      0.00   0.0  0
 HS4  CONST_07  C11  C8   C2   C5      0.00   0.0  0
 HS4  CONST_10  C1   C2   C8   C11   180.00   0.0  0
 HS4  CONST_13  C7   C4   C1   C2    180.00   0.0  0
 HS4  CONST_14  C6   C3   C1   C2    180.00   0.0  0
 HS4  CONST_15  C9   C7   C4   C1      0.00   0.0  0
 HS4  CONST_16  C9   C6   C3   C1      0.00   0.0  0
 HS4  CONST_17  C6   C3   C1   C4      0.00   0.0  0
 HS4  CONST_18  C6   C9   C7   C4      0.00   0.0  0
 HS4  CONST_19  C3   C1   C4   C7      0.00   0.0  0
 HS4  CONST_20  C3   C6   C9   C7      0.00   0.0  0
 HS4  CONST_21  C5   C10  C13  S1    180.00   0.0  0
 HS4  CONST_22  C8   C11  C13  S1    180.00   0.0  0
 HS4  CONST_23  H5   C5   C10  C13   180.00   0.0  0
 HS4  CONST_24  H8   C8   C11  C13   180.00   0.0  0
 HS4  CONST_25  H11  C11  C13  C10   180.00   0.0  0
 HS4  CONST_26  H10  C10  C13  C11   180.00   0.0  0
 HS4  CONST_27  H4   C4   C1   C2      0.00   0.0  0
 HS4  CONST_28  H3   C3   C1   C2      0.00   0.0  0
 HS4  CONST_29  H7   C7   C4   C1    180.00   0.0  0
 HS4  CONST_30  H6   C6   C3   C1    180.00   0.0  0
 HS4  CONST_31  H9   C9   C7   C4    180.00   0.0  0
 HS4  CONST_32  O2   N2   C14  C12   180.00   0.0  0
 HS4  CONST_33  O2   N2   C14  O1      0.00   0.0  0
 HS4  CONST_34  H1   N2   C14  C12     0.00   0.0  0
 HS4  Var_01    C10  C13  S1   O4    -29.64  30.0  2
 HS4  Var_02    C13  S1   N1   C12    64.10  30.0  2
 HS4  Var_03    C14  C12  N1   S1   -176.22  30.0  3
 HS4  Var_04    O1   C14  C12  N1     32.71  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
 HS4  plan-1  S1   0.020
 HS4  plan-1  C13  0.020
 HS4  plan-1  C10  0.020
 HS4  plan-1  C5   0.020
 HS4  plan-1  C11  0.020
 HS4  plan-1  C8   0.020
 HS4  plan-1  C2   0.020
 HS4  plan-1  C1   0.020
 HS4  plan-1  H10  0.020
 HS4  plan-1  H5   0.020
 HS4  plan-1  H11  0.020
 HS4  plan-1  H8   0.020
 HS4  plan-2  C2   0.020
 HS4  plan-2  C1   0.020
 HS4  plan-2  C4   0.020
 HS4  plan-2  C7   0.020
 HS4  plan-2  C9   0.020
 HS4  plan-2  C6   0.020
 HS4  plan-2  C3   0.020
 HS4  plan-2  H4   0.020
 HS4  plan-2  H7   0.020
 HS4  plan-2  H9   0.020
 HS4  plan-2  H6   0.020
 HS4  plan-2  H3   0.020
 HS4  plan-3  C12  0.020
 HS4  plan-3  C14  0.020
 HS4  plan-3  O1   0.020
 HS4  plan-3  N2   0.020
 HS4  plan-3  O2   0.020
 HS4  plan-3  H1   0.020

