# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 00:38:57 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-[2-[(2-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)NCCNCc2ccccc2F)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
 O4Z  O4Z  1-[2-[(2-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_O4Z
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
 O4Z  C10  C  CR16  0  -0.205  -18.1207  36.5865  41.7659
 O4Z  C12  C  C     0   0.750  -20.6596  36.8701  45.3757
 O4Z  C16  C  CH2   0  -0.300  -23.6455  37.3316  46.4923
 O4Z  C20  C  CR16  0  -0.256  -26.5411  36.3103  48.2129
 O4Z  C24  C  CR6   0   0.510  -24.8755  36.1793  49.8892
 O4Z  C05  C  CR6   0  -0.237  -17.5237  35.3545  41.5318
 O4Z  C06  C  CR16  0  -0.222  -17.6948  34.3142  42.4347
 O4Z  C07  C  CR16  0  -0.347  -18.4655  34.5140  43.5613
 O4Z  C08  C  CR6   0   0.401  -19.0826  35.7474  43.8100
 O4Z  C09  C  CR16  0  -0.310  -18.8937  36.7908  42.8928
 O4Z  C15  C  CH2   0  -0.305  -22.2556  37.5264  47.1101
 O4Z  C18  C  CH2   0  -0.357  -24.9215  38.2317  48.3902
 O4Z  C19  C  CR6   0  -0.106  -25.4428  36.8923  48.8459
 O4Z  C21  C  CR16  0  -0.258  -27.0434  35.0825  48.6129
 O4Z  C22  C  CR16  0  -0.252  -26.4455  34.4001  49.6665
 O4Z  C23  C  CR16  0  -0.401  -25.3503  34.9504  50.3130
 O4Z  N01  N  NC2   0  -0.886  -15.2071  35.9699  40.4058
 O4Z  N11  N  NH1   0  -0.790  -19.8330  35.8424  44.9657
 O4Z  N14  N  NH1   0  -0.677  -21.2716  36.6248  46.5546
 O4Z  N17  N  NH1   0  -0.591  -24.6754  38.2377  46.9572
 O4Z  O03  O  OS    0  -0.657  -16.3340  33.6829  39.9236
 O4Z  O04  O  OS    0  -0.671  -17.2110  35.8109  38.9538
 O4Z  O13  O  O     0  -0.514  -20.8091  37.9059  44.7459
 O4Z  S02  S  S     0   1.358  -16.5806  35.1129  40.0667
 O4Z  H1   H  HCR6  0   0.283  -17.9886  37.4055  41.0710
 O4Z  H2   H  HCH2  0   0.240  -23.5677  37.4486  45.4094
 O4Z  H3   H  HCH2  0   0.225  -23.9708  36.3022  46.6699
 O4Z  H4   H  HCR6  0   0.258  -26.9990  36.8397  47.3866
 O4Z  H5   H  HCR6  0   0.283  -17.2399  33.3473  42.2689
 O4Z  H6   H  HCR6  0   0.281  -18.5989  33.6961  44.2589
 O4Z  H7   H  HCR6  0   0.292  -19.3435  37.7562  43.0504
 O4Z  H8   H  HCH2  0   0.246  -22.2804  37.3438  48.1845
 O4Z  H9   H  HCH2  0   0.243  -21.9235  38.5569  46.9722
 O4Z  H10  H  HCH2  0   0.227  -24.0524  38.5229  48.9895
 O4Z  H11  H  HCH2  0   0.262  -25.6860  38.9874  48.5898
 O4Z  H12  H  HCR6  0   0.258  -27.8982  34.6566  48.1045
 O4Z  H13  H  HCR6  0   0.266  -26.8280  33.4395  49.9850
 O4Z  H14  H  HCR6  0   0.276  -24.8656  34.4365  51.1330
 O4Z  H15  H  HNC2  0   0.413  -14.6244  35.5112  41.0994
 O4Z  H16  H  HNC2  0   0.417  -14.6679  36.1473  39.5627
 O4Z  H17  H  HNH1  0   0.414  -19.8118  35.0187  45.5480
 O4Z  H18  H  HNH1  0   0.402  -21.1786  35.7203  46.9871
 O4Z  H19  H  HNH1  0   0.355  -24.4591  39.1827  46.6669
 O4Z  F25  F  F     0  -0.318  -23.8072  36.6915  50.5317

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
 O4Z  O04  S02  double    1.457  0.020  1.457
 O4Z  O03  S02  double    1.458  0.020  1.458
 O4Z  S02  N01  single    1.654  0.020  1.654
 O4Z  S02  C05  single    1.759  0.020  1.759
 O4Z  C05  C10  aromatic  1.389  0.020  1.389
 O4Z  C05  C06  aromatic  1.388  0.020  1.388
 O4Z  C10  C09  aromatic  1.382  0.020  1.382
 O4Z  C06  C07  aromatic  1.380  0.020  1.380
 O4Z  C09  C08  aromatic  1.402  0.020  1.402
 O4Z  C07  C08  aromatic  1.401  0.020  1.401
 O4Z  C08  N11  single    1.381  0.020  1.381
 O4Z  O13  C12  double    1.221  0.020  1.221
 O4Z  N11  C12  single    1.381  0.020  1.381
 O4Z  C12  N14  single    1.351  0.020  1.351
 O4Z  C15  N14  single    1.446  0.020  1.446
 O4Z  C15  C16  single    1.533  0.020  1.533
 O4Z  C16  N17  single    1.448  0.020  1.448
 O4Z  N17  C18  single    1.454  0.020  1.454
 O4Z  C18  C19  single    1.508  0.020  1.508
 O4Z  C20  C19  aromatic  1.395  0.020  1.395
 O4Z  C20  C21  aromatic  1.386  0.020  1.386
 O4Z  C19  C24  aromatic  1.385  0.020  1.385
 O4Z  C21  C22  aromatic  1.390  0.020  1.390
 O4Z  C24  F25  single    1.348  0.020  1.348
 O4Z  C24  C23  aromatic  1.384  0.020  1.384
 O4Z  C22  C23  aromatic  1.386  0.020  1.386
 O4Z  C10  H1   single    0.930  0.020  1.080
 O4Z  C16  H2   single    0.970  0.020  1.090
 O4Z  C16  H3   single    0.970  0.020  1.090
 O4Z  C20  H4   single    0.930  0.020  1.080
 O4Z  C06  H5   single    0.930  0.020  1.080
 O4Z  C07  H6   single    0.930  0.020  1.080
 O4Z  C09  H7   single    0.930  0.020  1.080
 O4Z  C15  H8   single    0.970  0.020  1.090
 O4Z  C15  H9   single    0.970  0.020  1.090
 O4Z  C18  H10  single    0.970  0.020  1.090
 O4Z  C18  H11  single    0.970  0.020  1.090
 O4Z  C21  H12  single    0.930  0.020  1.080
 O4Z  C22  H13  single    0.930  0.020  1.080
 O4Z  C23  H14  single    0.930  0.020  1.080
 O4Z  N01  H15  single    0.890  0.020  1.040
 O4Z  N01  H16  single    0.890  0.020  1.040
 O4Z  N11  H17  single    0.860  0.020  1.020
 O4Z  N14  H18  single    0.860  0.020  1.020
 O4Z  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
 O4Z  H1   C10  C09  118.69  3.000
 O4Z  H1   C10  C05  120.71  3.000
 O4Z  C09  C10  C05  120.60  3.000
 O4Z  O13  C12  N14  123.27  3.000
 O4Z  N14  C12  N11  113.27  3.000
 O4Z  O13  C12  N11  123.45  3.000
 O4Z  H3   C16  H2   106.44  3.000
 O4Z  H3   C16  N17  108.97  3.000
 O4Z  H2   C16  N17  107.58  3.000
 O4Z  H3   C16  C15  108.88  3.000
 O4Z  H2   C16  C15  108.75  3.000
 O4Z  N17  C16  C15  115.83  3.000
 O4Z  H4   C20  C21  120.01  3.000
 O4Z  H4   C20  C19  118.38  3.000
 O4Z  C21  C20  C19  121.61  3.000
 O4Z  F25  C24  C23  117.61  3.000
 O4Z  C23  C24  C19  123.18  3.000
 O4Z  F25  C24  C19  119.22  3.000
 O4Z  S02  C05  C06  120.33  3.000
 O4Z  C06  C05  C10  120.15  3.000
 O4Z  S02  C05  C10  119.51  3.000
 O4Z  H5   C06  C07  119.32  3.000
 O4Z  H5   C06  C05  121.24  3.000
 O4Z  C07  C06  C05  119.44  3.000
 O4Z  H6   C07  C08  119.74  3.000
 O4Z  H6   C07  C06  119.04  3.000
 O4Z  C08  C07  C06  121.22  3.000
 O4Z  N11  C08  C09  124.71  3.000
 O4Z  N11  C08  C07  116.63  3.000
 O4Z  C09  C08  C07  118.66  3.000
 O4Z  H7   C09  C08  121.02  3.000
 O4Z  H7   C09  C10  119.05  3.000
 O4Z  C08  C09  C10  119.92  3.000
 O4Z  H9   C15  H8   106.84  3.000
 O4Z  H9   C15  N14  109.46  3.000
 O4Z  H8   C15  N14  106.84  3.000
 O4Z  H9   C15  C16  110.17  3.000
 O4Z  H8   C15  C16  110.81  3.000
 O4Z  N14  C15  C16  112.51  3.000
 O4Z  H11  C18  H10  105.73  3.000
 O4Z  H11  C18  N17  107.19  3.000
 O4Z  H10  C18  N17  113.82  3.000
 O4Z  H11  C18  C19  108.49  3.000
 O4Z  H10  C18  C19  110.20  3.000
 O4Z  N17  C18  C19  111.10  3.000
 O4Z  C18  C19  C24  122.91  3.000
 O4Z  C24  C19  C20  116.71  3.000
 O4Z  C18  C19  C20  120.38  3.000
 O4Z  H12  C21  C22  120.17  3.000
 O4Z  H12  C21  C20  119.97  3.000
 O4Z  C22  C21  C20  119.85  3.000
 O4Z  H13  C22  C23  119.65  3.000
 O4Z  H13  C22  C21  120.45  3.000
 O4Z  C23  C22  C21  119.90  3.000
 O4Z  H14  C23  C22  121.26  3.000
 O4Z  H14  C23  C24  120.00  3.000
 O4Z  C22  C23  C24  118.75  3.000
 O4Z  H16  N01  H15  109.93  3.000
 O4Z  H16  N01  S02  111.16  3.000
 O4Z  H15  N01  S02  112.50  3.000
 O4Z  H17  N11  C08  114.54  3.000
 O4Z  H17  N11  C12  116.66  3.000
 O4Z  C08  N11  C12  128.66  3.000
 O4Z  H18  N14  C15  117.26  3.000
 O4Z  H18  N14  C12  119.75  3.000
 O4Z  C15  N14  C12  122.04  3.000
 O4Z  H19  N17  C18  108.83  3.000
 O4Z  H19  N17  C16  109.88  3.000
 O4Z  C18  N17  C16  115.73  3.000
 O4Z  O04  S02  O03  117.91  3.000
 O4Z  O03  S02  N01  112.82  3.000
 O4Z  O04  S02  N01  105.53  3.000
 O4Z  N01  S02  C05  101.73  3.000
 O4Z  O03  S02  C05  107.88  3.000
 O4Z  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
 O4Z  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 O4Z  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 O4Z  CONST_03  C23  C24  C19  C20     0.00   0.0  0
 O4Z  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 O4Z  CONST_05  C21  C20  C19  C24     0.00   0.0  0
 O4Z  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 O4Z  CONST_07  C08  C09  C10  C05     0.00   0.0  0
 O4Z  CONST_08  C08  C07  C06  C05     0.00   0.0  0
 O4Z  CONST_09  C09  C10  C05  C06     0.00   0.0  0
 O4Z  CONST_10  C09  C08  C07  C06     0.00   0.0  0
 O4Z  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 O4Z  CONST_12  C22  C23  C24  C19     0.00   0.0  0
 O4Z  CONST_13  N11  C08  C09  C10   180.00   0.0  0
 O4Z  CONST_14  F25  C24  C19  C20   180.00   0.0  0
 O4Z  CONST_15  N11  C08  C07  C06   180.00   0.0  0
 O4Z  CONST_16  S02  C05  C06  C07   180.00   0.0  0
 O4Z  CONST_17  S02  C05  C10  C09   180.00   0.0  0
 O4Z  CONST_18  C21  C20  C19  C18   180.00   0.0  0
 O4Z  CONST_19  C23  C24  C19  C18   180.00   0.0  0
 O4Z  CONST_20  F25  C24  C23  C22   180.00   0.0  0
 O4Z  CONST_21  H5   C06  C05  C10   180.00   0.0  0
 O4Z  CONST_22  H13  C22  C21  C20   180.00   0.0  0
 O4Z  CONST_23  H4   C20  C19  C24   180.00   0.0  0
 O4Z  CONST_24  H7   C09  C10  C05   180.00   0.0  0
 O4Z  CONST_25  H6   C07  C06  C05   180.00   0.0  0
 O4Z  CONST_26  H1   C10  C05  C06   180.00   0.0  0
 O4Z  CONST_27  H12  C21  C20  C19   180.00   0.0  0
 O4Z  CONST_28  H14  C23  C24  C19   180.00   0.0  0
 O4Z  CONST_29  C09  C08  N11  C12     0.00   0.0  0
 O4Z  CONST_30  C07  C08  N11  C12   180.00   0.0  0
 O4Z  CONST_31  H17  N11  C08  C07     0.00   0.0  0
 O4Z  CONST_32  O13  C12  N11  C08     0.00   0.0  0
 O4Z  CONST_33  N14  C12  N11  C08   180.00   0.0  0
 O4Z  CONST_34  O13  C12  N14  C15     0.00   0.0  0
 O4Z  CONST_35  N11  C12  N14  C15   180.00   0.0  0
 O4Z  CONST_36  H18  N14  C12  O13   180.00   0.0  0
 O4Z  Var_01    O04  S02  C05  C10   -37.59  30.0  3
 O4Z  Var_02    N17  C18  C19  C20   -52.10  30.0  2
 O4Z  Var_03    C19  C18  N17  C16   -63.94  30.0  3
 O4Z  Var_04    H15  N01  S02  C05    72.17  30.0  3
 O4Z  Var_05    C16  C15  N14  C12    81.11  30.0  2
 O4Z  Var_06    C18  N17  C16  C15   -57.78  30.0  3
 O4Z  Var_07    N17  C16  C15  N14  -177.50  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
 O4Z  plan-1  C20  0.020
 O4Z  plan-1  C24  0.020
 O4Z  plan-1  C18  0.020
 O4Z  plan-1  C19  0.020
 O4Z  plan-1  C21  0.020
 O4Z  plan-1  C22  0.020
 O4Z  plan-1  C23  0.020
 O4Z  plan-1  H4   0.020
 O4Z  plan-1  H12  0.020
 O4Z  plan-1  H13  0.020
 O4Z  plan-1  H14  0.020
 O4Z  plan-1  F25  0.020
 O4Z  plan-2  C10  0.020
 O4Z  plan-2  C05  0.020
 O4Z  plan-2  C06  0.020
 O4Z  plan-2  C07  0.020
 O4Z  plan-2  C08  0.020
 O4Z  plan-2  C09  0.020
 O4Z  plan-2  N11  0.020
 O4Z  plan-2  S02  0.020
 O4Z  plan-2  H1   0.020
 O4Z  plan-2  H5   0.020
 O4Z  plan-2  H6   0.020
 O4Z  plan-2  H7   0.020
 O4Z  plan-3  C12  0.020
 O4Z  plan-3  C08  0.020
 O4Z  plan-3  C15  0.020
 O4Z  plan-3  N11  0.020
 O4Z  plan-3  N14  0.020
 O4Z  plan-3  O13  0.020
 O4Z  plan-3  H17  0.020
 O4Z  plan-3  H18  0.020

