# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:58:50 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)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
 O5H  O5H  1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea  ligand  44  24  .  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_O5H
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
 O5H  C05  C  CR6   0  -0.195  -18.0425  35.9525  41.1320
 O5H  C06  C  CR16  0  -0.343  -18.0695  35.6290  42.4735
 O5H  C07  C  CR6   0   0.425  -17.7958  36.6062  43.4362
 O5H  C08  C  CR16  0  -0.306  -17.4746  37.8946  43.0025
 O5H  C09  C  CR16  0  -0.238  -17.4423  38.1857  41.6448
 O5H  C10  C  CR16  0  -0.256  -17.7287  37.2296  40.6867
 O5H  C12  C  C     0   0.740  -17.6779  36.9489  45.8969
 O5H  C15  C  CH2   0  -0.298  -17.9435  36.9183  48.3217
 O5H  C16  C  CH2   0  -0.294  -19.3234  37.4905  48.6145
 O5H  C18  C  CH2   0  -0.383  -21.5041  36.6663  47.8361
 O5H  C19  C  CR6   0   0.137  -21.2942  36.2184  46.4104
 O5H  C20  C  CR16  0  -0.307  -21.4140  37.1059  45.3473
 O5H  C21  C  CR16  0  -0.225  -21.2880  36.6685  44.0327
 O5H  C22  C  CR16  0  -0.267  -21.0447  35.3305  43.7655
 O5H  C23  C  CR16  0  -0.262  -20.8973  34.4369  44.8220
 O5H  C24  C  CR16  0  -0.307  -21.0162  34.8801  46.1313
 O5H  N01  N  NC2   0  -0.888  -16.9584  34.2514  39.4178
 O5H  N11  N  NH1   0  -0.787  -17.8841  36.2047  44.7590
 O5H  N14  N  NH1   0  -0.666  -17.8820  36.2497  47.0412
 O5H  N17  N  NH1   0  -0.601  -20.3382  36.4469  48.6706
 O5H  O03  O  OS    0  -0.648  -19.1603  33.6367  40.6390
 O5H  O04  O  OS    0  -0.665  -19.1079  35.3306  38.8003
 O5H  O13  O  O     0  -0.517  -17.3021  38.1116  45.8795
 O5H  S02  S  S     0   1.363  -18.4570  34.7074  39.9433
 O5H  H1   H  HCR6  0   0.293  -18.3181  34.6236  42.7873
 O5H  H2   H  HCR6  0   0.290  -17.2555  38.6744  43.7121
 O5H  H3   H  HCR6  0   0.270  -17.1924  39.1916  41.3348
 O5H  H4   H  HCR6  0   0.279  -17.7095  37.4756  39.6343
 O5H  H5   H  HCH2  0   0.243  -17.6731  36.1919  49.0896
 O5H  H6   H  HCH2  0   0.241  -17.1936  37.7074  48.3504
 O5H  H7   H  HCH2  0   0.231  -19.2794  38.0508  49.5541
 O5H  H8   H  HCH2  0   0.227  -19.5733  38.2195  47.8379
 O5H  H9   H  HCH2  0   0.218  -21.8389  37.7134  47.8371
 O5H  H10  H  HCH2  0   0.249  -22.3259  36.0837  48.2596
 O5H  H11  H  HCR6  0   0.246  -21.6181  38.1519  45.5461
 O5H  H12  H  HCR6  0   0.251  -21.3763  37.3757  43.2181
 O5H  H13  H  HCR6  0   0.251  -20.9512  34.9856  42.7435
 O5H  H14  H  HCR6  0   0.256  -20.6989  33.3907  44.6242
 O5H  H15  H  HCR6  0   0.251  -20.9108  34.1755  46.9483
 O5H  H16  H  HNC2  0   0.416  -16.4611  33.6848  40.0975
 O5H  H17  H  HNC2  0   0.420  -17.0099  33.7631  38.5281
 O5H  H18  H  HNH1  0   0.406  -18.2144  35.2606  44.8889
 O5H  H19  H  HNH1  0   0.393  -18.4027  35.3872  46.9906
 O5H  H20  H  HNH1  0   0.357  -20.6315  36.3048  49.6250

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
 O5H  O04  S02  double    1.456  0.020  1.456
 O5H  O03  S02  double    1.458  0.020  1.458
 O5H  S02  N01  single    1.652  0.020  1.652
 O5H  S02  C05  single    1.771  0.020  1.771
 O5H  C10  C05  aromatic  1.388  0.020  1.388
 O5H  C10  C09  aromatic  1.384  0.020  1.384
 O5H  C05  C06  aromatic  1.380  0.020  1.380
 O5H  C09  C08  aromatic  1.389  0.020  1.389
 O5H  C06  C07  aromatic  1.399  0.020  1.399
 O5H  C08  C07  aromatic  1.397  0.020  1.397
 O5H  C07  N11  single    1.385  0.020  1.385
 O5H  C22  C21  aromatic  1.386  0.020  1.386
 O5H  C22  C23  aromatic  1.392  0.020  1.392
 O5H  N11  C12  single    1.375  0.020  1.375
 O5H  C21  C20  aromatic  1.391  0.020  1.391
 O5H  C23  C24  aromatic  1.387  0.020  1.387
 O5H  O13  C12  double    1.222  0.020  1.222
 O5H  C12  N14  single    1.357  0.020  1.357
 O5H  C20  C19  aromatic  1.390  0.020  1.390
 O5H  C24  C19  aromatic  1.395  0.020  1.395
 O5H  N14  C15  single    1.446  0.020  1.446
 O5H  C19  C18  single    1.509  0.020  1.509
 O5H  C15  C16  single    1.522  0.020  1.522
 O5H  C18  N17  single    1.450  0.020  1.450
 O5H  N17  C16  single    1.457  0.020  1.457
 O5H  C06  H1   single    0.930  0.020  1.080
 O5H  C08  H2   single    0.930  0.020  1.080
 O5H  C09  H3   single    0.930  0.020  1.080
 O5H  C10  H4   single    0.930  0.020  1.080
 O5H  C15  H5   single    0.970  0.020  1.090
 O5H  C15  H6   single    0.970  0.020  1.090
 O5H  C16  H7   single    0.970  0.020  1.090
 O5H  C16  H8   single    0.970  0.020  1.090
 O5H  C18  H9   single    0.970  0.020  1.090
 O5H  C18  H10  single    0.970  0.020  1.090
 O5H  C20  H11  single    0.930  0.020  1.080
 O5H  C21  H12  single    0.930  0.020  1.080
 O5H  C22  H13  single    0.930  0.020  1.080
 O5H  C23  H14  single    0.930  0.020  1.080
 O5H  C24  H15  single    0.930  0.020  1.080
 O5H  N01  H16  single    0.890  0.020  1.040
 O5H  N01  H17  single    0.890  0.020  1.040
 O5H  N11  H18  single    0.860  0.020  1.020
 O5H  N14  H19  single    0.890  0.020  1.040
 O5H  N17  H20  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
 O5H  S02  C05  C10  118.97  3.000
 O5H  C10  C05  C06  122.12  3.000
 O5H  S02  C05  C06  118.89  3.000
 O5H  H1   C06  C07  119.63  3.000
 O5H  H1   C06  C05  120.27  3.000
 O5H  C07  C06  C05  120.09  3.000
 O5H  N11  C07  C08  125.34  3.000
 O5H  N11  C07  C06  116.25  3.000
 O5H  C08  C07  C06  118.40  3.000
 O5H  H2   C08  C09  119.19  3.000
 O5H  H2   C08  C07  120.67  3.000
 O5H  C09  C08  C07  120.14  3.000
 O5H  H3   C09  C10  119.47  3.000
 O5H  H3   C09  C08  118.71  3.000
 O5H  C10  C09  C08  121.83  3.000
 O5H  H4   C10  C09  120.88  3.000
 O5H  H4   C10  C05  121.71  3.000
 O5H  C09  C10  C05  117.41  3.000
 O5H  O13  C12  N14  123.28  3.000
 O5H  N14  C12  N11  113.36  3.000
 O5H  O13  C12  N11  123.31  3.000
 O5H  H6   C15  H5   107.05  3.000
 O5H  H6   C15  N14  109.21  3.000
 O5H  H5   C15  N14  107.75  3.000
 O5H  H6   C15  C16  110.29  3.000
 O5H  H5   C15  C16  109.86  3.000
 O5H  N14  C15  C16  112.50  3.000
 O5H  H8   C16  H7   106.10  3.000
 O5H  H8   C16  N17  110.22  3.000
 O5H  H7   C16  N17  111.20  3.000
 O5H  H8   C16  C15  108.72  3.000
 O5H  H7   C16  C15  108.72  3.000
 O5H  N17  C16  C15  111.69  3.000
 O5H  H10  C18  H9   106.17  3.000
 O5H  H10  C18  N17  107.52  3.000
 O5H  H9   C18  N17  112.85  3.000
 O5H  H10  C18  C19  108.21  3.000
 O5H  H9   C18  C19  109.02  3.000
 O5H  N17  C18  C19  112.75  3.000
 O5H  C24  C19  C20  118.47  3.000
 O5H  C24  C19  C18  120.09  3.000
 O5H  C20  C19  C18  121.40  3.000
 O5H  H11  C20  C21  119.59  3.000
 O5H  H11  C20  C19  119.47  3.000
 O5H  C21  C20  C19  120.94  3.000
 O5H  H12  C21  C22  120.00  3.000
 O5H  H12  C21  C20  119.89  3.000
 O5H  C22  C21  C20  120.11  3.000
 O5H  H13  C22  C23  120.20  3.000
 O5H  H13  C22  C21  120.31  3.000
 O5H  C23  C22  C21  119.48  3.000
 O5H  H14  C23  C24  119.78  3.000
 O5H  H14  C23  C22  120.07  3.000
 O5H  C24  C23  C22  120.15  3.000
 O5H  H15  C24  C23  119.69  3.000
 O5H  H15  C24  C19  119.49  3.000
 O5H  C23  C24  C19  120.82  3.000
 O5H  H17  N01  H16  110.05  3.000
 O5H  H17  N01  S02  111.42  3.000
 O5H  H16  N01  S02  112.67  3.000
 O5H  H18  N11  C12  116.69  3.000
 O5H  H18  N11  C07  114.53  3.000
 O5H  C12  N11  C07  128.59  3.000
 O5H  H19  N14  C15  114.70  3.000
 O5H  H19  N14  C12  118.43  3.000
 O5H  C15  N14  C12  121.01  3.000
 O5H  H20  N17  C18  109.39  3.000
 O5H  H20  N17  C16  109.88  3.000
 O5H  C18  N17  C16  115.43  3.000
 O5H  O04  S02  O03  118.26  3.000
 O5H  O03  S02  N01  112.75  3.000
 O5H  O04  S02  N01  105.90  3.000
 O5H  N01  S02  C05  101.26  3.000
 O5H  O03  S02  C05  108.00  3.000
 O5H  O04  S02  C05  109.32  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
 O5H  CONST_01  C08  C09  C10  C05     0.00   0.0  0
 O5H  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 O5H  CONST_03  C09  C10  C05  C06     0.00   0.0  0
 O5H  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 O5H  CONST_05  C10  C05  C06  C07     0.00   0.0  0
 O5H  CONST_06  C10  C09  C08  C07     0.00   0.0  0
 O5H  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 O5H  CONST_08  C22  C23  C24  C19     0.00   0.0  0
 O5H  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 O5H  CONST_10  C23  C24  C19  C20     0.00   0.0  0
 O5H  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 O5H  CONST_12  C24  C19  C20  C21     0.00   0.0  0
 O5H  CONST_13  N11  C07  C06  C05   180.00   0.0  0
 O5H  CONST_14  S02  C05  C06  C07   180.00   0.0  0
 O5H  CONST_15  S02  C05  C10  C09   180.00   0.0  0
 O5H  CONST_16  N11  C07  C08  C09   180.00   0.0  0
 O5H  CONST_17  C21  C20  C19  C18   180.00   0.0  0
 O5H  CONST_18  C23  C24  C19  C18   180.00   0.0  0
 O5H  CONST_19  H3   C09  C10  C05   180.00   0.0  0
 O5H  CONST_20  H4   C10  C05  C06   180.00   0.0  0
 O5H  CONST_21  H2   C08  C07  C06   180.00   0.0  0
 O5H  CONST_22  H1   C06  C07  C08   180.00   0.0  0
 O5H  CONST_23  H12  C21  C20  C19   180.00   0.0  0
 O5H  CONST_24  H14  C23  C24  C19   180.00   0.0  0
 O5H  CONST_25  H13  C22  C21  C20   180.00   0.0  0
 O5H  CONST_26  H15  C24  C19  C20   180.00   0.0  0
 O5H  CONST_27  H11  C20  C21  C22   180.00   0.0  0
 O5H  CONST_28  C12  N11  C07  C06   180.00   0.0  0
 O5H  CONST_29  C12  N11  C07  C08     0.00   0.0  0
 O5H  CONST_30  H18  N11  C07  C06     0.00   0.0  0
 O5H  CONST_31  O13  C12  N11  C07     0.00   0.0  0
 O5H  CONST_32  N14  C12  N11  C07   180.00   0.0  0
 O5H  CONST_33  O13  C12  N14  C15     0.00   0.0  0
 O5H  CONST_34  N11  C12  N14  C15   180.00   0.0  0
 O5H  CONST_35  H19  N14  C12  O13   180.00   0.0  0
 O5H  Var_01    O04  S02  C05  C06   147.27  30.0  2
 O5H  Var_02    N17  C18  C19  C20  -120.91  30.0  2
 O5H  Var_03    C19  C18  N17  C16    84.02  30.0  3
 O5H  Var_04    H16  N01  S02  C05    74.16  30.0  3
 O5H  Var_05    C16  C15  N14  C12    83.31  30.0  3
 O5H  Var_06    C18  N17  C16  C15  -127.96  30.0  1
 O5H  Var_07    N17  C16  C15  N14    61.55  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
 O5H  plan-1  C05  0.020
 O5H  plan-1  C06  0.020
 O5H  plan-1  C07  0.020
 O5H  plan-1  C08  0.020
 O5H  plan-1  C09  0.020
 O5H  plan-1  C10  0.020
 O5H  plan-1  N11  0.020
 O5H  plan-1  S02  0.020
 O5H  plan-1  H1   0.020
 O5H  plan-1  H2   0.020
 O5H  plan-1  H3   0.020
 O5H  plan-1  H4   0.020
 O5H  plan-2  C18  0.020
 O5H  plan-2  C19  0.020
 O5H  plan-2  C20  0.020
 O5H  plan-2  C21  0.020
 O5H  plan-2  C22  0.020
 O5H  plan-2  C23  0.020
 O5H  plan-2  C24  0.020
 O5H  plan-2  H11  0.020
 O5H  plan-2  H12  0.020
 O5H  plan-2  H13  0.020
 O5H  plan-2  H14  0.020
 O5H  plan-2  H15  0.020
 O5H  plan-3  C07  0.020
 O5H  plan-3  C12  0.020
 O5H  plan-3  C15  0.020
 O5H  plan-3  N11  0.020
 O5H  plan-3  N14  0.020
 O5H  plan-3  O13  0.020
 O5H  plan-3  H18  0.020
 O5H  plan-3  H19  0.020

