# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:05:44 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)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
 O5K  O5K  1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea  ligand  44  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O5K
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
 O5K  C10  C  CR16  0  -0.223  -17.3055  34.9075  43.4059
 O5K  C12  C  C     0   0.745  -20.6504  37.4492  45.8975
 O5K  C15  C  CH2   0  -0.303  -21.9372  38.5460  47.6610
 O5K  C16  C  CH2   0  -0.265  -22.7005  37.4419  48.3839
 O5K  C18  C  CH2   0  -0.334  -24.7773  36.9557  49.5323
 O5K  C19  C  CR6   0   0.076  -25.4815  36.1159  48.4953
 O5K  C05  C  CR6   0  -0.236  -18.0679  34.8428  42.2477
 O5K  C06  C  CR16  0  -0.207  -19.2923  35.4951  42.1799
 O5K  C07  C  CR16  0  -0.306  -19.7682  36.2086  43.2630
 O5K  C08  C  CR6   0   0.400  -19.0144  36.2758  44.4430
 O5K  C09  C  CR16  0  -0.344  -17.7776  35.6198  44.4896
 O5K  C20  C  CR16  0  -0.261  -25.9377  36.6774  47.3049
 O5K  C21  C  CR16  0  -0.398  -26.6247  35.9172  46.3696
 O5K  C22  C  CR6   0   0.507  -26.8526  34.5812  46.6405
 O5K  C24  C  CR16  0  -0.398  -26.4121  33.9863  47.8053
 O5K  C25  C  CR16  0  -0.294  -25.7220  34.7653  48.7253
 O5K  F23  F  F     0  -0.320  -27.5198  33.8375  45.7396
 O5K  N01  N  NC2   0  -0.887  -17.0299  35.1213  39.8303
 O5K  N11  N  NH1   0  -0.787  -19.3938  36.9751  45.5730
 O5K  N14  N  NH1   0  -0.678  -20.6933  38.0875  47.0872
 O5K  N17  N  NH1   0  -0.599  -23.9279  37.9688  48.9422
 O5K  O03  O  OS    0  -0.656  -16.3956  33.0803  41.3013
 O5K  O04  O  OS    0  -0.671  -18.6349  33.2701  40.2090
 O5K  O13  O  O     0  -0.511  -21.6241  37.3144  45.1736
 O5K  S02  S  S     0   1.358  -17.5047  33.9180  40.8613
 O5K  H1   H  HCR6  0   0.283  -16.3519  34.4030  43.4779
 O5K  H2   H  HCH2  0   0.250  -21.6980  39.3539  48.3547
 O5K  H3   H  HCH2  0   0.245  -22.5656  38.9723  46.8793
 O5K  H4   H  HCH2  0   0.230  -22.9481  36.6594  47.6630
 O5K  H5   H  HCH2  0   0.200  -22.0502  36.9786  49.1422
 O5K  H6   H  HCH2  0   0.212  -24.2377  36.2869  50.2211
 O5K  H7   H  HCH2  0   0.255  -25.5289  37.4691  50.1387
 O5K  H8   H  HCR6  0   0.284  -19.8905  35.4583  41.2790
 O5K  H9   H  HCR6  0   0.289  -20.7168  36.7109  43.1809
 O5K  H10  H  HCR6  0   0.281  -17.1815  35.6604  45.3931
 O5K  H11  H  HCR6  0   0.257  -25.7413  37.7224  47.1036
 O5K  H12  H  HCR6  0   0.275  -26.9776  36.3564  45.4455
 O5K  H13  H  HCR6  0   0.276  -26.5954  32.9361  47.9914
 O5K  H14  H  HCR6  0   0.258  -25.3633  34.3038  49.6378
 O5K  H15  H  HNC2  0   0.413  -16.1726  35.5754  40.1290
 O5K  H16  H  HNC2  0   0.417  -16.9241  34.7728  38.8816
 O5K  H17  H  HNH1  0   0.413  -18.6807  37.0494  46.2828
 O5K  H18  H  HNH1  0   0.402  -19.8769  38.1083  47.6763
 O5K  H19  H  HNH1  0   0.353  -23.7064  38.6568  49.6505

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
 O5K  O04  S02  double    1.457  0.020  1.457
 O5K  O03  S02  double    1.458  0.020  1.458
 O5K  S02  N01  single    1.654  0.020  1.654
 O5K  S02  C05  single    1.759  0.020  1.759
 O5K  C05  C06  aromatic  1.389  0.020  1.389
 O5K  C05  C10  aromatic  1.388  0.020  1.388
 O5K  C06  C07  aromatic  1.382  0.020  1.382
 O5K  C10  C09  aromatic  1.380  0.020  1.380
 O5K  C07  C08  aromatic  1.402  0.020  1.402
 O5K  C09  C08  aromatic  1.401  0.020  1.401
 O5K  C08  N11  single    1.382  0.020  1.382
 O5K  O13  C12  double    1.221  0.020  1.221
 O5K  N11  C12  single    1.382  0.020  1.382
 O5K  C12  N14  single    1.351  0.020  1.351
 O5K  N14  C15  single    1.445  0.020  1.445
 O5K  C15  C16  single    1.524  0.020  1.524
 O5K  C21  C20  aromatic  1.387  0.020  1.387
 O5K  C21  C22  aromatic  1.382  0.020  1.382
 O5K  C16  N17  single    1.448  0.020  1.448
 O5K  C20  C19  aromatic  1.393  0.020  1.393
 O5K  N17  C18  single    1.448  0.020  1.448
 O5K  F23  C22  single    1.345  0.020  1.345
 O5K  C22  C24  aromatic  1.380  0.020  1.380
 O5K  C19  C18  single    1.509  0.020  1.509
 O5K  C19  C25  aromatic  1.391  0.020  1.391
 O5K  C24  C25  aromatic  1.389  0.020  1.389
 O5K  C10  H1   single    0.930  0.020  1.080
 O5K  C15  H2   single    0.970  0.020  1.090
 O5K  C15  H3   single    0.970  0.020  1.090
 O5K  C16  H4   single    0.970  0.020  1.090
 O5K  C16  H5   single    0.970  0.020  1.090
 O5K  C18  H6   single    0.970  0.020  1.090
 O5K  C18  H7   single    0.970  0.020  1.090
 O5K  C06  H8   single    0.930  0.020  1.080
 O5K  C07  H9   single    0.930  0.020  1.080
 O5K  C09  H10  single    0.930  0.020  1.080
 O5K  C20  H11  single    0.930  0.020  1.080
 O5K  C21  H12  single    0.930  0.020  1.080
 O5K  C24  H13  single    0.930  0.020  1.080
 O5K  C25  H14  single    0.930  0.020  1.080
 O5K  N01  H15  single    0.890  0.020  1.040
 O5K  N01  H16  single    0.890  0.020  1.040
 O5K  N11  H17  single    0.860  0.020  1.020
 O5K  N14  H18  single    0.860  0.020  1.020
 O5K  N17  H19  single    0.890  0.020  1.040

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
 O5K  H1   C10  C09  119.36  3.000
 O5K  H1   C10  C05  121.21  3.000
 O5K  C09  C10  C05  119.43  3.000
 O5K  O13  C12  N14  123.30  3.000
 O5K  N14  C12  N11  113.45  3.000
 O5K  O13  C12  N11  123.24  3.000
 O5K  H3   C15  H2   107.02  3.000
 O5K  H3   C15  N14  109.62  3.000
 O5K  H2   C15  N14  107.38  3.000
 O5K  H3   C15  C16  109.55  3.000
 O5K  H2   C15  C16  110.14  3.000
 O5K  N14  C15  C16  112.93  3.000
 O5K  H5   C16  H4   106.67  3.000
 O5K  H5   C16  N17  112.84  3.000
 O5K  H4   C16  N17  108.84  3.000
 O5K  H5   C16  C15  109.61  3.000
 O5K  H4   C16  C15  108.62  3.000
 O5K  N17  C16  C15  110.11  3.000
 O5K  H7   C18  H6   105.97  3.000
 O5K  H7   C18  N17  107.50  3.000
 O5K  H6   C18  N17  113.11  3.000
 O5K  H7   C18  C19  108.76  3.000
 O5K  H6   C18  C19  108.69  3.000
 O5K  N17  C18  C19  112.53  3.000
 O5K  C25  C19  C20  118.43  3.000
 O5K  C25  C19  C18  120.49  3.000
 O5K  C20  C19  C18  121.05  3.000
 O5K  S02  C05  C06  119.38  3.000
 O5K  C06  C05  C10  120.20  3.000
 O5K  S02  C05  C10  120.42  3.000
 O5K  H8   C06  C07  118.67  3.000
 O5K  H8   C06  C05  120.80  3.000
 O5K  C07  C06  C05  120.53  3.000
 O5K  H9   C07  C08  121.04  3.000
 O5K  H9   C07  C06  119.00  3.000
 O5K  C08  C07  C06  119.96  3.000
 O5K  N11  C08  C09  116.88  3.000
 O5K  N11  C08  C07  124.40  3.000
 O5K  C09  C08  C07  118.71  3.000
 O5K  H10  C09  C08  119.74  3.000
 O5K  H10  C09  C10  119.08  3.000
 O5K  C08  C09  C10  121.17  3.000
 O5K  H11  C20  C21  119.58  3.000
 O5K  H11  C20  C19  119.26  3.000
 O5K  C21  C20  C19  121.16  3.000
 O5K  H12  C21  C22  120.39  3.000
 O5K  H12  C21  C20  120.98  3.000
 O5K  C22  C21  C20  118.63  3.000
 O5K  F23  C22  C24  119.03  3.000
 O5K  C24  C22  C21  121.97  3.000
 O5K  F23  C22  C21  119.00  3.000
 O5K  H13  C24  C25  120.97  3.000
 O5K  H13  C24  C22  120.62  3.000
 O5K  C25  C24  C22  118.41  3.000
 O5K  H14  C25  C24  118.90  3.000
 O5K  H14  C25  C19  119.70  3.000
 O5K  C24  C25  C19  121.39  3.000
 O5K  H16  N01  H15  109.89  3.000
 O5K  H16  N01  S02  111.24  3.000
 O5K  H15  N01  S02  112.61  3.000
 O5K  H17  N11  C08  114.74  3.000
 O5K  H17  N11  C12  116.89  3.000
 O5K  C08  N11  C12  127.98  3.000
 O5K  H18  N14  C15  117.33  3.000
 O5K  H18  N14  C12  119.95  3.000
 O5K  C15  N14  C12  121.82  3.000
 O5K  H19  N17  C18  108.59  3.000
 O5K  H19  N17  C16  109.37  3.000
 O5K  C18  N17  C16  113.58  3.000
 O5K  O04  S02  O03  118.01  3.000
 O5K  O03  S02  N01  112.82  3.000
 O5K  O04  S02  N01  105.49  3.000
 O5K  N01  S02  C05  101.58  3.000
 O5K  O03  S02  C05  107.92  3.000
 O5K  O04  S02  C05  109.78  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
 O5K  CONST_01  C07  C06  C05  C10    0.00   0.0  0
 O5K  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 O5K  CONST_03  C22  C21  C20  C19    0.00   0.0  0
 O5K  CONST_04  C22  C24  C25  C19    0.00   0.0  0
 O5K  CONST_05  C08  C07  C06  C05    0.00   0.0  0
 O5K  CONST_06  C08  C09  C10  C05    0.00   0.0  0
 O5K  CONST_07  C09  C10  C05  C06    0.00   0.0  0
 O5K  CONST_08  C09  C08  C07  C06    0.00   0.0  0
 O5K  CONST_09  C24  C22  C21  C20    0.00   0.0  0
 O5K  CONST_10  C24  C25  C19  C20    0.00   0.0  0
 O5K  CONST_11  C25  C19  C20  C21    0.00   0.0  0
 O5K  CONST_12  C25  C24  C22  C21    0.00   0.0  0
 O5K  CONST_13  N11  C08  C09  C10  180.00   0.0  0
 O5K  CONST_14  C21  C20  C19  C18  180.00   0.0  0
 O5K  CONST_15  C24  C25  C19  C18  180.00   0.0  0
 O5K  CONST_16  N11  C08  C07  C06  180.00   0.0  0
 O5K  CONST_17  S02  C05  C06  C07  180.00   0.0  0
 O5K  CONST_18  S02  C05  C10  C09  180.00   0.0  0
 O5K  CONST_19  F23  C22  C21  C20  180.00   0.0  0
 O5K  CONST_20  F23  C22  C24  C25  180.00   0.0  0
 O5K  CONST_21  H8   C06  C05  C10  180.00   0.0  0
 O5K  CONST_22  H12  C21  C20  C19  180.00   0.0  0
 O5K  CONST_23  H13  C24  C25  C19  180.00   0.0  0
 O5K  CONST_24  H9   C07  C06  C05  180.00   0.0  0
 O5K  CONST_25  H10  C09  C10  C05  180.00   0.0  0
 O5K  CONST_26  H1   C10  C05  C06  180.00   0.0  0
 O5K  CONST_27  H14  C25  C19  C20  180.00   0.0  0
 O5K  CONST_28  H11  C20  C21  C22  180.00   0.0  0
 O5K  CONST_31  H17  N11  C08  C07  180.00   0.0  0
 O5K  CONST_32  O13  C12  N11  C08    0.00   0.0  0
 O5K  CONST_33  N14  C12  N11  C08  180.00   0.0  0
 O5K  CONST_34  O13  C12  N14  C15    0.00   0.0  0
 O5K  CONST_35  N11  C12  N14  C15  180.00   0.0  0
 O5K  CONST_36  H18  N14  C12  O13  180.00   0.0  0
 O5K  Var_01    O04  S02  C05  C10  143.11  30.0  2
 O5K  Var_02    N17  C18  C19  C20  -36.52  30.0  2
 O5K  Var_03    C19  C18  N17  C16  -74.58  30.0  3
 O5K  Var_04    H15  N01  S02  C05   72.37  30.0  3
 O5K  Var_05    C16  C15  N14  C12   81.62  30.0  3
 O5K  Var_06    C18  N17  C16  C15  174.21  30.0  3
 O5K  Var_07    N17  C16  C15  N14  179.57  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
 O5K  plan-1  C10  0.020
 O5K  plan-1  C05  0.020
 O5K  plan-1  C06  0.020
 O5K  plan-1  C07  0.020
 O5K  plan-1  C08  0.020
 O5K  plan-1  C09  0.020
 O5K  plan-1  N11  0.020
 O5K  plan-1  S02  0.020
 O5K  plan-1  H1   0.020
 O5K  plan-1  H8   0.020
 O5K  plan-1  H9   0.020
 O5K  plan-1  H10  0.020
 O5K  plan-2  C18  0.020
 O5K  plan-2  C19  0.020
 O5K  plan-2  C20  0.020
 O5K  plan-2  C21  0.020
 O5K  plan-2  C22  0.020
 O5K  plan-2  C24  0.020
 O5K  plan-2  C25  0.020
 O5K  plan-2  F23  0.020
 O5K  plan-2  H11  0.020
 O5K  plan-2  H12  0.020
 O5K  plan-2  H13  0.020
 O5K  plan-2  H14  0.020
 O5K  plan-3  C12  0.020
 O5K  plan-3  C15  0.020
 O5K  plan-3  C08  0.020
 O5K  plan-3  N11  0.020
 O5K  plan-3  N14  0.020
 O5K  plan-3  O13  0.020
 O5K  plan-3  H17  0.020
 O5K  plan-3  H18  0.020

