# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:56:03 2021
#   Inital geometry file: a 116 line input string
#   Ligand name: 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)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(Br)cc2O)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
 O55  O55  1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-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_O55
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
 O55  C10  C   CR16  0  -0.199  29.1773  33.2776  55.8374
 O55  C12  C   C     0   0.701  31.8402  36.6530  53.4975
 O55  C16  C   CH2   0  -0.296  34.1185  35.9980  50.6084
 O55  C15  C   CH2   0  -0.326  33.2800  35.5222  51.7827
 O55  C18  C   CH2   0  -0.360  35.7747  37.6800  49.9870
 O55  C19  C   CR6   0  -0.032  36.6839  36.8697  49.0777
 O55  C05  C   CR6   0  -0.237  28.6492  34.1816  56.7545
 O55  C06  C   CR16  0  -0.224  29.0015  35.5196  56.6946
 O55  C07  C   CR16  0  -0.310  29.8796  35.9731  55.7234
 O55  C08  C   CR6   0   0.410  30.4176  35.0776  54.7945
 O55  C09  C   CR16  0  -0.353  30.0462  33.7251  54.8686
 O55  C20  C   CR6   0   0.330  37.0607  37.3594  47.8207
 O55  C22  C   CR16  0  -0.307  37.9050  36.6247  46.9909
 O55  C23  C   CR6   0  -0.114  38.3853  35.4023  47.4257
 O55  C25  C   CR16  0  -0.245  38.0482  34.8940  48.6689
 O55  C26  C   CR16  0  -0.295  37.2017  35.6433  49.4732
 O55  N01  N   NC2   0  -0.886  26.2898  33.0604  57.1375
 O55  N11  N   NH1   0  -0.788  31.3072  35.4159  53.7906
 O55  N14  N   NH1   0  -0.656  32.6931  36.6661  52.4482
 O55  N17  N   NH1   0  -0.602  35.1019  36.9690  51.0456
 O55  O03  O   OS    0  -0.672  28.1498  32.4098  58.6424
 O55  O04  O   OS    0  -0.657  27.2462  34.7240  58.8870
 O55  O13  O   O     0  -0.516  31.5552  37.6672  54.1189
 O55  O21  O   OH1   0  -0.624  36.6456  38.5465  47.3354
 O55  S02  S   S     0   1.358  27.5781  33.5979  58.0225
 O55  BR1  BR  BR    0  -0.051  39.5291  34.4121  46.2938
 O55  H1   H   HCR6  0   0.286  28.9105  32.2295  55.8675
 O55  H2   H   HCH2  0   0.244  33.4675  36.4889  49.8799
 O55  H3   H   HCH2  0   0.231  34.5397  35.1151  50.1124
 O55  H4   H   HCH2  0   0.255  32.5059  34.8597  51.3878
 O55  H5   H   HCH2  0   0.248  33.9008  34.9337  52.4683
 O55  H6   H   HCH2  0   0.278  36.3559  38.4917  50.4362
 O55  H7   H   HCH2  0   0.237  34.9905  38.1622  49.3925
 O55  H8   H   HCR6  0   0.281  28.5981  36.2295  57.4034
 O55  H9   H   HCR6  0   0.294  30.1395  37.0170  55.6998
 O55  H10  H   HCR6  0   0.283  30.4511  33.0168  54.1558
 O55  H11  H   HCR6  0   0.284  38.1726  37.0264  46.0217
 O55  H12  H   HCR6  0   0.275  38.4252  33.9415  49.0140
 O55  H13  H   HCR6  0   0.255  36.9420  35.2414  50.4447
 O55  H14  H   HNC2  0   0.417  25.6906  32.4518  57.6877
 O55  H15  H   HNC2  0   0.414  25.7462  33.8185  56.7379
 O55  H16  H   HNH1  0   0.430  31.5927  34.6401  53.2131
 O55  H17  H   HNH1  0   0.395  33.2126  37.5265  52.3377
 O55  H18  H   HNH1  0   0.361  35.7607  36.5606  51.6975
 O55  H20  H   HOH1  0   0.481  36.0915  39.0212  47.9630

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
 O55  BR1  C23  single    1.889  0.020  1.889
 O55  C23  C22  aromatic  1.383  0.020  1.383
 O55  C23  C25  aromatic  1.385  0.020  1.385
 O55  C22  C20  aromatic  1.393  0.020  1.393
 O55  C25  C26  aromatic  1.387  0.020  1.387
 O55  C20  O21  single    1.348  0.020  1.348
 O55  C20  C19  aromatic  1.401  0.020  1.401
 O55  C26  C19  aromatic  1.389  0.020  1.389
 O55  C19  C18  single    1.520  0.020  1.520
 O55  C18  N17  single    1.442  0.020  1.442
 O55  C16  N17  single    1.449  0.020  1.449
 O55  C16  C15  single    1.519  0.020  1.519
 O55  N14  C15  single    1.448  0.020  1.448
 O55  N14  C12  single    1.352  0.020  1.352
 O55  O13  C12  double    1.223  0.020  1.223
 O55  C12  N11  single    1.378  0.020  1.378
 O55  N11  C08  single    1.383  0.020  1.383
 O55  C09  C08  aromatic  1.404  0.020  1.404
 O55  C09  C10  aromatic  1.376  0.020  1.376
 O55  C08  C07  aromatic  1.398  0.020  1.398
 O55  C10  C05  aromatic  1.392  0.020  1.392
 O55  C07  C06  aromatic  1.386  0.020  1.386
 O55  C05  C06  aromatic  1.385  0.020  1.385
 O55  C05  S02  single    1.759  0.020  1.759
 O55  N01  S02  single    1.653  0.020  1.653
 O55  S02  O03  double    1.457  0.020  1.457
 O55  S02  O04  double    1.458  0.020  1.458
 O55  C10  H1   single    0.930  0.020  1.080
 O55  C16  H2   single    0.970  0.020  1.090
 O55  C16  H3   single    0.970  0.020  1.090
 O55  C15  H4   single    0.970  0.020  1.090
 O55  C15  H5   single    0.970  0.020  1.090
 O55  C18  H6   single    0.970  0.020  1.090
 O55  C18  H7   single    0.970  0.020  1.090
 O55  C06  H8   single    0.930  0.020  1.080
 O55  C07  H9   single    0.930  0.020  1.080
 O55  C09  H10  single    0.930  0.020  1.080
 O55  C22  H11  single    0.930  0.020  1.080
 O55  C25  H12  single    0.930  0.020  1.080
 O55  C26  H13  single    0.930  0.020  1.080
 O55  N01  H14  single    0.890  0.020  1.040
 O55  N01  H15  single    0.890  0.020  1.040
 O55  N11  H16  single    0.860  0.020  1.020
 O55  N14  H17  single    0.890  0.020  1.040
 O55  N17  H18  single    0.890  0.020  1.040
 O55  O21  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
 O55  H1   C10  C09  119.36  3.000
 O55  H1   C10  C05  121.15  3.000
 O55  C09  C10  C05  119.49  3.000
 O55  O13  C12  N14  122.22  3.000
 O55  O13  C12  N11  123.10  3.000
 O55  N14  C12  N11  114.68  3.000
 O55  H3   C16  H2   106.78  3.000
 O55  H3   C16  N17  114.52  3.000
 O55  H2   C16  N17  107.71  3.000
 O55  H3   C16  C15  108.02  3.000
 O55  H2   C16  C15  109.09  3.000
 O55  N17  C16  C15  110.56  3.000
 O55  H5   C15  H4   107.56  3.000
 O55  H5   C15  N14  111.49  3.000
 O55  H4   C15  N14  110.97  3.000
 O55  H5   C15  C16  109.81  3.000
 O55  H4   C15  C16  107.55  3.000
 O55  N14  C15  C16  109.36  3.000
 O55  H7   C18  H6   106.04  3.000
 O55  H7   C18  N17  106.34  3.000
 O55  H6   C18  N17  108.19  3.000
 O55  H7   C18  C19  109.76  3.000
 O55  H6   C18  C19  108.86  3.000
 O55  N17  C18  C19  117.09  3.000
 O55  C26  C19  C20  117.65  3.000
 O55  C26  C19  C18  121.56  3.000
 O55  C20  C19  C18  120.76  3.000
 O55  S02  C05  C06  120.43  3.000
 O55  S02  C05  C10  119.37  3.000
 O55  C06  C05  C10  120.16  3.000
 O55  H8   C06  C07  118.75  3.000
 O55  H8   C06  C05  120.73  3.000
 O55  C07  C06  C05  120.51  3.000
 O55  H9   C07  C08  120.93  3.000
 O55  H9   C07  C06  119.08  3.000
 O55  C08  C07  C06  119.99  3.000
 O55  N11  C08  C09  116.35  3.000
 O55  C09  C08  C07  118.69  3.000
 O55  N11  C08  C07  124.96  3.000
 O55  H10  C09  C08  119.74  3.000
 O55  H10  C09  C10  119.11  3.000
 O55  C08  C09  C10  121.14  3.000
 O55  O21  C20  C22  115.88  3.000
 O55  O21  C20  C19  123.24  3.000
 O55  C22  C20  C19  120.88  3.000
 O55  H11  C22  C23  121.56  3.000
 O55  H11  C22  C20  119.16  3.000
 O55  C23  C22  C20  119.28  3.000
 O55  BR1  C23  C25  119.52  3.000
 O55  C25  C23  C22  121.47  3.000
 O55  BR1  C23  C22  119.01  3.000
 O55  H12  C25  C26  120.24  3.000
 O55  H12  C25  C23  121.68  3.000
 O55  C26  C25  C23  118.08  3.000
 O55  H13  C26  C25  117.77  3.000
 O55  H13  C26  C19  119.59  3.000
 O55  C25  C26  C19  122.64  3.000
 O55  H15  N01  H14  110.17  3.000
 O55  H15  N01  S02  112.67  3.000
 O55  H14  N01  S02  111.38  3.000
 O55  H16  N11  C08  114.17  3.000
 O55  H16  N11  C12  117.34  3.000
 O55  C08  N11  C12  128.49  3.000
 O55  H17  N14  C15  114.44  3.000
 O55  H17  N14  C12  114.65  3.000
 O55  C15  N14  C12  127.21  3.000
 O55  H18  N17  C18  111.59  3.000
 O55  H18  N17  C16  111.43  3.000
 O55  C18  N17  C16  115.18  3.000
 O55  H20  O21  C20  112.14  3.000
 O55  O04  S02  O03  117.83  3.000
 O55  O04  S02  N01  113.03  3.000
 O55  O03  S02  N01  105.57  3.000
 O55  O04  S02  C05  108.04  3.000
 O55  O03  S02  C05  109.77  3.000
 O55  N01  S02  C05  101.33  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
 O55  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 O55  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 O55  CONST_03  C23  C22  C20  C19     0.00   0.0  0
 O55  CONST_04  C23  C25  C26  C19     0.00   0.0  0
 O55  CONST_05  C08  C09  C10  C05     0.00   0.0  0
 O55  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 O55  CONST_07  C09  C08  C07  C06     0.00   0.0  0
 O55  CONST_08  C09  C10  C05  C06     0.00   0.0  0
 O55  CONST_09  C25  C23  C22  C20     0.00   0.0  0
 O55  CONST_10  C25  C26  C19  C20     0.00   0.0  0
 O55  CONST_11  C26  C25  C23  C22     0.00   0.0  0
 O55  CONST_12  C26  C19  C20  C22     0.00   0.0  0
 O55  CONST_13  N11  C08  C09  C10   180.00   0.0  0
 O55  CONST_14  C22  C20  C19  C18   180.00   0.0  0
 O55  CONST_15  C25  C26  C19  C18   180.00   0.0  0
 O55  CONST_16  N11  C08  C07  C06   180.00   0.0  0
 O55  CONST_17  S02  C05  C06  C07   180.00   0.0  0
 O55  CONST_18  S02  C05  C10  C09   180.00   0.0  0
 O55  CONST_19  BR1  C23  C22  C20   180.00   0.0  0
 O55  CONST_20  O21  C20  C22  C23   180.00   0.0  0
 O55  CONST_21  BR1  C23  C25  C26   180.00   0.0  0
 O55  CONST_22  O21  C20  C19  C26   180.00   0.0  0
 O55  CONST_23  H8   C06  C05  C10   180.00   0.0  0
 O55  CONST_24  H11  C22  C20  C19   180.00   0.0  0
 O55  CONST_25  H12  C25  C26  C19   180.00   0.0  0
 O55  CONST_26  H10  C09  C10  C05   180.00   0.0  0
 O55  CONST_27  H9   C07  C06  C05   180.00   0.0  0
 O55  CONST_28  H1   C10  C05  C06   180.00   0.0  0
 O55  CONST_29  H13  C26  C19  C20   180.00   0.0  0
 O55  CONST_30  C09  C08  N11  C12   180.00   0.0  0
 O55  CONST_31  C07  C08  N11  C12     0.00   0.0  0
 O55  CONST_32  H16  N11  C08  C07   180.00   0.0  0
 O55  CONST_33  O13  C12  N11  C08     0.00   0.0  0
 O55  CONST_34  N14  C12  N11  C08   180.00   0.0  0
 O55  CONST_35  O13  C12  N14  C15   180.00   0.0  0
 O55  CONST_36  N11  C12  N14  C15     0.00   0.0  0
 O55  CONST_37  H17  N14  C12  O13     0.00   0.0  0
 O55  Var_01    N01  S02  C05  C10   -64.74  30.0  2
 O55  Var_02    N17  C18  C19  C20   161.13  30.0  2
 O55  Var_03    C19  C18  N17  C16   -66.17  30.0  2
 O55  Var_04    H14  N01  S02  C05   163.72  30.0  3
 O55  Var_05    C16  C15  N14  C12   176.98  30.0  3
 O55  Var_06    C18  N17  C16  C15  -168.40  30.0  3
 O55  Var_07    N17  C16  C15  N14    54.80  30.0  1

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
 O55  plan-1  C10  0.020
 O55  plan-1  C05  0.020
 O55  plan-1  C06  0.020
 O55  plan-1  C07  0.020
 O55  plan-1  C08  0.020
 O55  plan-1  C09  0.020
 O55  plan-1  N11  0.020
 O55  plan-1  S02  0.020
 O55  plan-1  H1   0.020
 O55  plan-1  H8   0.020
 O55  plan-1  H9   0.020
 O55  plan-1  H10  0.020
 O55  plan-2  C18  0.020
 O55  plan-2  C19  0.020
 O55  plan-2  C20  0.020
 O55  plan-2  C22  0.020
 O55  plan-2  C23  0.020
 O55  plan-2  C25  0.020
 O55  plan-2  C26  0.020
 O55  plan-2  O21  0.020
 O55  plan-2  BR1  0.020
 O55  plan-2  H11  0.020
 O55  plan-2  H12  0.020
 O55  plan-2  H13  0.020
 O55  plan-3  C12  0.020
 O55  plan-3  C15  0.020
 O55  plan-3  C08  0.020
 O55  plan-3  N11  0.020
 O55  plan-3  N14  0.020
 O55  plan-3  O13  0.020
 O55  plan-3  H16  0.020
 O55  plan-3  H17  0.020

