# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:32:33 2021
#   Inital geometry file: a 116 line input string
#   Ligand name: 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1
#
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
 O5T  O5T  1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea  ligand  45  26  .  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_O5T
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
 O5T  C15  C   CH2   0  -0.300  -17.7832  35.1912  47.7826
 O5T  N14  N   NH1   0  -0.681  -17.3442  34.7047  46.4965
 O5T  C18  C   CH2   0  -0.350  -20.9863  35.1735  49.7303
 O5T  C10  C   CR16  0  -0.246  -17.2669  35.7961  40.1646
 O5T  C21  C   CR16  0  -0.248  -22.0071  38.4471  48.0431
 O5T  C22  C   CR6   0  -0.111  -23.3838  38.2994  48.0106
 O5T  C12  C   C     0   0.745  -17.6173  35.3627  45.3477
 O5T  C24  C   CR16  0  -0.310  -24.0026  37.1722  48.5213
 O5T  C25  C   CR6   0   0.332  -23.2224  36.1615  49.0782
 O5T  C05  C   CR6   0  -0.190  -16.5385  34.7112  40.6342
 O5T  C06  C   CR16  0  -0.351  -16.5170  34.3642  41.9706
 O5T  C07  C   CR6   0   0.408  -17.2433  35.1189  42.8998
 O5T  C08  C   CR16  0  -0.302  -17.9844  36.2100  42.4398
 O5T  C09  C   CR16  0  -0.238  -17.9840  36.5335  41.0891
 O5T  C16  C   CH2   0  -0.282  -19.2275  34.8226  48.0999
 O5T  C19  C   CR6   0  -0.039  -21.8271  36.2709  49.1165
 O5T  C20  C   CR16  0  -0.282  -21.2519  37.4250  48.6007
 O5T  N01  N   NC2   0  -0.887  -14.4440  34.8071  39.0291
 O5T  N11  N   NH1   0  -0.795  -17.1822  34.6989  44.2209
 O5T  N17  N   NH1   0  -0.604  -19.5818  35.3051  49.4204
 O5T  O03  O   OS    0  -0.651  -15.0946  32.5728  40.1688
 O5T  O04  O   OS    0  -0.667  -16.4285  33.5221  38.2795
 O5T  O13  O   O     0  -0.513  -18.1817  36.4456  45.3159
 O5T  S02  S   S     0   1.363  -15.6210  33.7386  39.4712
 O5T  BR1  BR  BR    0  -0.055  -24.4505  39.6657  47.2558
 O5T  H1   H   HCH2  0   0.250  -17.1161  34.7670  48.5351
 O5T  H2   H   HCH2  0   0.245  -17.6644  36.2740  47.8272
 O5T  H3   H   HNH1  0   0.401  -16.9323  33.7866  46.4642
 O5T  H4   H   HCH2  0   0.274  -21.0956  35.2092  50.8185
 O5T  H5   H   HCH2  0   0.213  -21.3785  34.1895  49.4188
 O5T  H6   H   HCR6  0   0.281  -17.2753  36.0629  39.1170
 O5T  H7   H   HCR6  0   0.272  -21.5223  39.3281  47.6463
 O5T  H8   H   HCR6  0   0.283  -25.0791  37.0582  48.5025
 O5T  H9   H   HCR6  0   0.293  -15.9420  33.5103  42.3061
 O5T  H10  H   HCR6  0   0.290  -18.5646  36.8077  43.1220
 O5T  H11  H   HCR6  0   0.272  -18.5644  37.3840  40.7570
 O5T  H12  H   HCH2  0   0.235  -19.8820  35.2965  47.3652
 O5T  H13  H   HCH2  0   0.211  -19.3647  33.7361  47.9936
 O5T  H14  H   HCR6  0   0.268  -20.1749  37.5261  48.6356
 O5T  H15  H   HNC2  0   0.416  -13.7215  34.9156  39.7334
 O5T  H16  H   HNC2  0   0.420  -14.0338  34.5632  38.1326
 O5T  H17  H   HNH1  0   0.413  -16.6727  33.8407  44.3664
 O5T  H18  H   HNH1  0   0.360  -19.0451  34.8073  50.1184
 O5T  H20  H   HOH1  0   0.480  -23.2985  34.4471  49.9531
 O5T  O26  O   OH1   0  -0.625  -23.8930  35.1011  49.5717

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
 O5T  N01  S02  single    1.650  0.020  1.650
 O5T  O04  S02  double    1.456  0.020  1.456
 O5T  S02  O03  double    1.457  0.020  1.457
 O5T  S02  C05  single    1.772  0.020  1.772
 O5T  C05  C10  aromatic  1.389  0.020  1.389
 O5T  C05  C06  aromatic  1.381  0.020  1.381
 O5T  C10  C09  aromatic  1.383  0.020  1.383
 O5T  C06  C07  aromatic  1.400  0.020  1.400
 O5T  C09  C08  aromatic  1.389  0.020  1.389
 O5T  BR1  C22  single    1.891  0.020  1.891
 O5T  C07  C08  aromatic  1.397  0.020  1.397
 O5T  C07  N11  single    1.388  0.020  1.388
 O5T  N11  C12  single    1.378  0.020  1.378
 O5T  C22  C21  aromatic  1.385  0.020  1.385
 O5T  C22  C24  aromatic  1.384  0.020  1.384
 O5T  C21  C20  aromatic  1.388  0.020  1.388
 O5T  C12  O13  double    1.222  0.020  1.222
 O5T  C12  N14  single    1.352  0.020  1.352
 O5T  C24  C25  aromatic  1.393  0.020  1.393
 O5T  C20  C19  aromatic  1.389  0.020  1.389
 O5T  N14  C15  single    1.443  0.020  1.443
 O5T  C25  C19  aromatic  1.400  0.020  1.400
 O5T  C25  O26  single    1.348  0.020  1.348
 O5T  C19  C18  single    1.513  0.020  1.513
 O5T  C15  C16  single    1.524  0.020  1.524
 O5T  C16  N17  single    1.450  0.020  1.450
 O5T  N17  C18  single    1.444  0.020  1.444
 O5T  C15  H1   single    0.970  0.020  1.090
 O5T  C15  H2   single    0.970  0.020  1.090
 O5T  N14  H3   single    0.860  0.020  1.020
 O5T  C18  H4   single    0.970  0.020  1.090
 O5T  C18  H5   single    0.970  0.020  1.090
 O5T  C10  H6   single    0.930  0.020  1.080
 O5T  C21  H7   single    0.930  0.020  1.080
 O5T  C24  H8   single    0.930  0.020  1.080
 O5T  C06  H9   single    0.930  0.020  1.080
 O5T  C08  H10  single    0.930  0.020  1.080
 O5T  C09  H11  single    0.930  0.020  1.080
 O5T  C16  H12  single    0.970  0.020  1.090
 O5T  C16  H13  single    0.970  0.020  1.090
 O5T  C20  H14  single    0.930  0.020  1.080
 O5T  N01  H15  single    0.890  0.020  1.040
 O5T  N01  H16  single    0.890  0.020  1.040
 O5T  N11  H17  single    0.860  0.020  1.020
 O5T  N17  H18  single    0.890  0.020  1.040
 O5T  O26  H20  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
 O5T  H2   C15  H1   106.93  3.000
 O5T  H2   C15  C16  109.57  3.000
 O5T  H1   C15  C16  109.98  3.000
 O5T  H2   C15  N14  109.76  3.000
 O5T  H1   C15  N14  107.30  3.000
 O5T  C16  C15  N14  113.09  3.000
 O5T  H3   N14  C12  119.96  3.000
 O5T  H3   N14  C15  117.41  3.000
 O5T  C12  N14  C15  122.12  3.000
 O5T  H5   C18  H4   105.91  3.000
 O5T  H5   C18  N17  111.47  3.000
 O5T  H4   C18  N17  107.91  3.000
 O5T  H5   C18  C19  109.55  3.000
 O5T  H4   C18  C19  108.93  3.000
 O5T  N17  C18  C19  112.79  3.000
 O5T  H6   C10  C09  120.81  3.000
 O5T  H6   C10  C05  121.64  3.000
 O5T  C09  C10  C05  117.55  3.000
 O5T  H7   C21  C20  120.24  3.000
 O5T  H7   C21  C22  121.61  3.000
 O5T  C20  C21  C22  118.15  3.000
 O5T  BR1  C22  C24  118.93  3.000
 O5T  C24  C22  C21  121.52  3.000
 O5T  BR1  C22  C21  119.55  3.000
 O5T  O13  C12  N11  123.47  3.000
 O5T  O13  C12  N14  123.16  3.000
 O5T  N11  C12  N14  113.36  3.000
 O5T  H8   C24  C25  119.18  3.000
 O5T  H8   C24  C22  121.61  3.000
 O5T  C25  C24  C22  119.22  3.000
 O5T  O26  C25  C19  123.17  3.000
 O5T  O26  C25  C24  116.00  3.000
 O5T  C19  C25  C24  120.83  3.000
 O5T  S02  C05  C06  119.29  3.000
 O5T  C06  C05  C10  122.12  3.000
 O5T  S02  C05  C10  118.59  3.000
 O5T  H9   C06  C07  119.66  3.000
 O5T  H9   C06  C05  120.42  3.000
 O5T  C07  C06  C05  119.92  3.000
 O5T  N11  C07  C08  124.98  3.000
 O5T  N11  C07  C06  116.48  3.000
 O5T  C08  C07  C06  118.53  3.000
 O5T  H10  C08  C09  119.14  3.000
 O5T  H10  C08  C07  120.72  3.000
 O5T  C09  C08  C07  120.13  3.000
 O5T  H11  C09  C08  118.78  3.000
 O5T  H11  C09  C10  119.48  3.000
 O5T  C08  C09  C10  121.74  3.000
 O5T  H13  C16  H12  106.78  3.000
 O5T  H13  C16  N17  112.71  3.000
 O5T  H12  C16  N17  108.78  3.000
 O5T  H13  C16  C15  109.69  3.000
 O5T  H12  C16  C15  108.84  3.000
 O5T  N17  C16  C15  109.93  3.000
 O5T  C20  C19  C25  117.88  3.000
 O5T  C25  C19  C18  120.56  3.000
 O5T  C20  C19  C18  121.56  3.000
 O5T  H14  C20  C19  118.55  3.000
 O5T  H14  C20  C21  119.06  3.000
 O5T  C19  C20  C21  122.40  3.000
 O5T  H16  N01  H15  110.53  3.000
 O5T  H16  N01  S02  111.66  3.000
 O5T  H15  N01  S02  113.03  3.000
 O5T  H17  N11  C07  114.66  3.000
 O5T  H17  N11  C12  116.83  3.000
 O5T  C07  N11  C12  128.22  3.000
 O5T  H18  N17  C16  109.58  3.000
 O5T  H18  N17  C18  108.85  3.000
 O5T  C16  N17  C18  113.75  3.000
 O5T  O04  S02  O03  118.26  3.000
 O5T  O03  S02  N01  112.88  3.000
 O5T  O04  S02  N01  105.82  3.000
 O5T  O03  S02  C05  108.17  3.000
 O5T  O04  S02  C05  109.37  3.000
 O5T  N01  S02  C05  100.94  3.000
 O5T  H20  O26  C25  111.85  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
 O5T  CONST_01  C07  C06  C05  C10    0.00   0.0  0
 O5T  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 O5T  CONST_03  C25  C24  C22  C21    0.00   0.0  0
 O5T  CONST_04  C25  C19  C20  C21    0.00   0.0  0
 O5T  CONST_05  C19  C20  C21  C22    0.00   0.0  0
 O5T  CONST_06  C19  C25  C24  C22    0.00   0.0  0
 O5T  CONST_07  C20  C21  C22  C24    0.00   0.0  0
 O5T  CONST_08  C20  C19  C25  C24    0.00   0.0  0
 O5T  CONST_09  C08  C09  C10  C05    0.00   0.0  0
 O5T  CONST_10  C08  C07  C06  C05    0.00   0.0  0
 O5T  CONST_11  C09  C10  C05  C06    0.00   0.0  0
 O5T  CONST_12  C09  C08  C07  C06    0.00   0.0  0
 O5T  CONST_13  C21  C20  C19  C18  180.00   0.0  0
 O5T  CONST_14  C24  C25  C19  C18  180.00   0.0  0
 O5T  CONST_15  O26  C25  C24  C22  180.00   0.0  0
 O5T  CONST_16  BR1  C22  C24  C25  180.00   0.0  0
 O5T  CONST_17  N11  C07  C06  C05  180.00   0.0  0
 O5T  CONST_18  S02  C05  C06  C07  180.00   0.0  0
 O5T  CONST_19  S02  C05  C10  C09  180.00   0.0  0
 O5T  CONST_20  N11  C07  C08  C09  180.00   0.0  0
 O5T  CONST_21  BR1  C22  C21  C20  180.00   0.0  0
 O5T  CONST_22  O26  C25  C19  C20  180.00   0.0  0
 O5T  CONST_23  H9   C06  C05  C10  180.00   0.0  0
 O5T  CONST_24  H10  C08  C09  C10  180.00   0.0  0
 O5T  CONST_25  H8   C24  C22  C21  180.00   0.0  0
 O5T  CONST_26  H14  C20  C21  C22  180.00   0.0  0
 O5T  CONST_27  H7   C21  C22  C24  180.00   0.0  0
 O5T  CONST_28  H11  C09  C10  C05  180.00   0.0  0
 O5T  CONST_29  H6   C10  C05  C06  180.00   0.0  0
 O5T  CONST_30  C06  C07  N11  C12  180.00   0.0  0
 O5T  CONST_31  C08  C07  N11  C12    0.00   0.0  0
 O5T  CONST_32  H17  N11  C07  C06    0.00   0.0  0
 O5T  CONST_33  O13  C12  N11  C07    0.00   0.0  0
 O5T  CONST_34  C07  N11  C12  N14  180.00   0.0  0
 O5T  CONST_35  O13  C12  N14  C15    0.00   0.0  0
 O5T  CONST_36  N11  C12  N14  C15  180.00   0.0  0
 O5T  CONST_37  H3   N14  C12  O13  180.00   0.0  0
 O5T  Var_01    N01  S02  C05  C10   68.70  30.0  3
 O5T  Var_02    N17  C18  C19  C25  166.96  30.0  2
 O5T  Var_03    C19  C18  N17  C16  -79.87  30.0  3
 O5T  Var_04    H15  N01  S02  C05   75.92  30.0  3
 O5T  Var_05    C18  N17  C16  C15  171.49  30.0  3
 O5T  Var_06    N17  C16  C15  N14  178.13  30.0  3
 O5T  Var_07    C16  C15  N14  C12   82.23  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
 O5T  plan-1  C18  0.020
 O5T  plan-1  C21  0.020
 O5T  plan-1  C22  0.020
 O5T  plan-1  C24  0.020
 O5T  plan-1  C25  0.020
 O5T  plan-1  C19  0.020
 O5T  plan-1  C20  0.020
 O5T  plan-1  BR1  0.020
 O5T  plan-1  H7   0.020
 O5T  plan-1  H8   0.020
 O5T  plan-1  H14  0.020
 O5T  plan-1  O26  0.020
 O5T  plan-2  C10  0.020
 O5T  plan-2  C05  0.020
 O5T  plan-2  C06  0.020
 O5T  plan-2  C07  0.020
 O5T  plan-2  C08  0.020
 O5T  plan-2  C09  0.020
 O5T  plan-2  N11  0.020
 O5T  plan-2  S02  0.020
 O5T  plan-2  H6   0.020
 O5T  plan-2  H9   0.020
 O5T  plan-2  H10  0.020
 O5T  plan-2  H11  0.020
 O5T  plan-3  C15  0.020
 O5T  plan-3  N14  0.020
 O5T  plan-3  C12  0.020
 O5T  plan-3  C07  0.020
 O5T  plan-3  N11  0.020
 O5T  plan-3  O13  0.020
 O5T  plan-3  H3   0.020
 O5T  plan-3  H17  0.020

