# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:39:47 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O
#
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
 RWH  RWH  "3-(3-methyl-3-phenethylureido)benzenesulfonamide"
  ligand  42  23  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RWH
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
 RWH  N1   N  NH1   0  -0.802  -3.0732   3.6857  13.5386
 RWH  C7   C  CR16  0  -0.270   0.9171   7.6436  15.4553
 RWH  C8   C  CR16  0  -0.240   1.5385   7.7779  14.2199
 RWH  N2   N  NC2   0  -0.888  -5.0578   0.4848  17.4790
 RWH  C9   C  CR16  0  -0.296   0.7941   7.6886  13.0519
 RWH  O1   O  OS    0  -0.660  -4.9456   2.8213  18.3154
 RWH  C1   C  CH3   0  -0.570  -0.4602   4.1831  12.9419
 RWH  C5   C  CR16  0  -0.305  -1.1931   7.3368  14.3396
 RWH  C6   C  CR16  0  -0.240  -0.4530   7.4246  15.5115
 RWH  C4   C  CR6   0   0.126  -0.5807   7.4636  13.0953
 RWH  C3   C  CH2   0  -0.521  -1.3727   7.2878  11.8324
 RWH  C2   C  CH2   0  -0.297  -1.2439   5.8699  11.2664
 RWH  O2   O  OS    0  -0.645  -7.2125   1.8829  17.8328
 RWH  S    S  S     0   1.360  -5.7968   1.9651  17.5025
 RWH  C14  C  CR6   0  -0.192  -5.6674   2.4291  15.7951
 RWH  C13  C  CR16  0  -0.259  -6.7764   2.3088  14.9744
 RWH  C12  C  CR16  0  -0.238  -6.6339   2.6558  13.6383
 RWH  C11  C  CR16  0  -0.281  -5.4278   3.1145  13.1375
 RWH  C15  C  CR16  0  -0.323  -4.4533   2.9051  15.3246
 RWH  C10  C  CR6   0   0.399  -4.3219   3.2586  13.9824
 RWH  C    C  C     0   0.744  -2.8525   4.5894  12.5184
 RWH  O    O  O     0  -0.517  -3.7713   5.1275  11.9164
 RWH  N    N  NT    0  -0.487  -1.5481   4.8244  12.2287
 RWH  H1   H  HNH1  0   0.426  -2.3074   3.4651  14.1558
 RWH  H3   H  HCR6  0   0.250   2.6054   7.9541  14.1659
 RWH  H4   H  HNC2  0   0.417  -4.7793   0.1948  18.4124
 RWH  H5   H  HNC2  0   0.414  -5.6327  -0.2316  17.0459
 RWH  H6   H  HCR6  0   0.245   1.2888   7.7939  12.0927
 RWH  H7   H  HCH3  0   0.256  -0.5527   3.0957  12.9177
 RWH  H8   H  HCH3  0   0.271   0.4770   4.4368  12.4559
 RWH  H9   H  HCH3  0   0.247  -0.3831   4.5116  13.9821
 RWH  H10  H  HCR6  0   0.246  -2.2629   7.1686  14.3937
 RWH  H11  H  HCR6  0   0.251  -0.9478   7.3225  16.4691
 RWH  H12  H  HCH2  0   0.251  -1.0308   7.9849  11.0633
 RWH  H13  H  HCH2  0   0.250  -2.4250   7.5084  12.0163
 RWH  H14  H  HCH2  0   0.257  -1.8890   5.7694  10.3935
 RWH  H15  H  HCH2  0   0.251  -0.2231   5.7056  10.9221
 RWH  H16  H  HCR6  0   0.279  -7.7229   1.9485  15.3511
 RWH  H17  H  HCR6  0   0.271  -7.4781   2.5568  12.9690
 RWH  H18  H  HCR6  0   0.280  -5.3492   3.3494  12.0883
 RWH  H19  H  HCR6  0   0.292  -3.6049   3.0064  15.9913
 RWH  H2   H  HCR6  0   0.251   1.4964   7.7136  16.3670

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
 RWH  C2   C3   single    1.532  0.020  1.532
 RWH  C2   N    single    1.453  0.020  1.453
 RWH  C3   C4   single    1.501  0.020  1.501
 RWH  O    C    double    1.223  0.020  1.223
 RWH  N    C1   single    1.450  0.020  1.450
 RWH  N    C    single    1.357  0.020  1.357
 RWH  C9   C4   aromatic  1.394  0.020  1.394
 RWH  C9   C8   aromatic  1.388  0.020  1.388
 RWH  C    N1   single    1.381  0.020  1.381
 RWH  C4   C5   aromatic  1.393  0.020  1.393
 RWH  C8   C7   aromatic  1.389  0.020  1.389
 RWH  N1   C10  single    1.392  0.020  1.392
 RWH  C5   C6   aromatic  1.389  0.020  1.389
 RWH  C11  C10  aromatic  1.399  0.020  1.399
 RWH  C11  C12  aromatic  1.384  0.020  1.384
 RWH  C10  C15  aromatic  1.394  0.020  1.394
 RWH  C7   C6   aromatic  1.389  0.020  1.389
 RWH  C12  C13  aromatic  1.388  0.020  1.388
 RWH  C15  C14  aromatic  1.386  0.020  1.386
 RWH  C13  C14  aromatic  1.385  0.020  1.385
 RWH  C14  S    single    1.774  0.020  1.774
 RWH  N2   S    single    1.655  0.020  1.655
 RWH  S    O2   double    1.456  0.020  1.456
 RWH  S    O1   double    1.455  0.020  1.455
 RWH  N1   H1   single    0.860  0.020  1.020
 RWH  C7   H2   single    0.930  0.020  1.080
 RWH  C8   H3   single    0.930  0.020  1.080
 RWH  N2   H4   single    0.890  0.020  1.040
 RWH  N2   H5   single    0.890  0.020  1.040
 RWH  C9   H6   single    0.930  0.020  1.080
 RWH  C1   H7   single    0.970  0.020  1.090
 RWH  C1   H8   single    0.970  0.020  1.090
 RWH  C1   H9   single    0.970  0.020  1.090
 RWH  C5   H10  single    0.930  0.020  1.080
 RWH  C6   H11  single    0.930  0.020  1.080
 RWH  C3   H12  single    0.970  0.020  1.090
 RWH  C3   H13  single    0.970  0.020  1.090
 RWH  C2   H14  single    0.970  0.020  1.090
 RWH  C2   H15  single    0.970  0.020  1.090
 RWH  C13  H16  single    0.930  0.020  1.080
 RWH  C12  H17  single    0.930  0.020  1.080
 RWH  C11  H18  single    0.930  0.020  1.080
 RWH  C15  H19  single    0.930  0.020  1.080

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
 RWH  H1   N1   C    118.30  3.000
 RWH  H1   N1   C10  114.78  3.000
 RWH  C    N1   C10  125.42  3.000
 RWH  H2   C7   C6   120.28  3.000
 RWH  H2   C7   C8   120.22  3.000
 RWH  C6   C7   C8   119.51  3.000
 RWH  H3   C8   C9   119.80  3.000
 RWH  H3   C8   C7   120.05  3.000
 RWH  C9   C8   C7   120.14  3.000
 RWH  H5   N2   H4   110.21  3.000
 RWH  H5   N2   S    112.60  3.000
 RWH  H4   N2   S    111.39  3.000
 RWH  H6   C9   C4   119.55  3.000
 RWH  H6   C9   C8   119.57  3.000
 RWH  C4   C9   C8   120.88  3.000
 RWH  H9   C1   H8   107.13  3.000
 RWH  H9   C1   H7   109.04  3.000
 RWH  H8   C1   H7   107.22  3.000
 RWH  H9   C1   N    112.82  3.000
 RWH  H8   C1   N    108.91  3.000
 RWH  H7   C1   N    111.47  3.000
 RWH  H10  C5   C4   119.51  3.000
 RWH  H10  C5   C6   119.57  3.000
 RWH  C4   C5   C6   120.92  3.000
 RWH  H11  C6   C5   119.78  3.000
 RWH  H11  C6   C7   120.11  3.000
 RWH  C5   C6   C7   120.11  3.000
 RWH  C3   C4   C5   120.60  3.000
 RWH  C5   C4   C9   118.44  3.000
 RWH  C3   C4   C9   120.88  3.000
 RWH  H13  C3   H12  106.94  3.000
 RWH  H13  C3   C2   109.30  3.000
 RWH  H12  C3   C2   107.70  3.000
 RWH  H13  C3   C4   110.09  3.000
 RWH  H12  C3   C4   110.63  3.000
 RWH  C2   C3   C4   112.02  3.000
 RWH  H15  C2   H14  106.70  3.000
 RWH  H15  C2   N    107.27  3.000
 RWH  H14  C2   N    109.88  3.000
 RWH  H15  C2   C3   109.57  3.000
 RWH  H14  C2   C3   109.36  3.000
 RWH  N    C2   C3   113.80  3.000
 RWH  C14  S    O2   107.70  3.000
 RWH  O2   S    O1   118.37  3.000
 RWH  C14  S    O1   109.94  3.000
 RWH  O1   S    N2   105.85  3.000
 RWH  O2   S    N2   112.76  3.000
 RWH  C14  S    N2   100.82  3.000
 RWH  C15  C14  C13  122.00  3.000
 RWH  C13  C14  S    119.29  3.000
 RWH  C15  C14  S    118.71  3.000
 RWH  H16  C13  C12  120.59  3.000
 RWH  H16  C13  C14  121.59  3.000
 RWH  C12  C13  C14  117.81  3.000
 RWH  H17  C12  C11  119.10  3.000
 RWH  H17  C12  C13  119.51  3.000
 RWH  C11  C12  C13  121.38  3.000
 RWH  H18  C11  C10  120.50  3.000
 RWH  H18  C11  C12  119.20  3.000
 RWH  C10  C11  C12  120.29  3.000
 RWH  H19  C15  C10  119.66  3.000
 RWH  H19  C15  C14  120.59  3.000
 RWH  C10  C15  C14  119.76  3.000
 RWH  C15  C10  C11  118.74  3.000
 RWH  C15  C10  N1   117.97  3.000
 RWH  C11  C10  N1   123.23  3.000
 RWH  N    C    O    122.75  3.000
 RWH  N    C    N1   115.14  3.000
 RWH  O    C    N1   122.11  3.000
 RWH  C    N    C2   117.86  3.000
 RWH  C    N    C1   122.66  3.000
 RWH  C2   N    C1   119.13  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
 RWH  CONST_01  C4   C9   C8   C7      0.00   0.0  0
 RWH  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 RWH  CONST_03  C5   C4   C9   C8      0.00   0.0  0
 RWH  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 RWH  CONST_05  C6   C5   C4   C9      0.00   0.0  0
 RWH  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 RWH  CONST_07  C11  C10  C15  C14     0.00   0.0  0
 RWH  CONST_08  C11  C12  C13  C14     0.00   0.0  0
 RWH  CONST_09  C10  C11  C12  C13     0.00   0.0  0
 RWH  CONST_10  C10  C15  C14  C13     0.00   0.0  0
 RWH  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 RWH  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 RWH  CONST_13  C12  C11  C10  N1    180.00   0.0  0
 RWH  CONST_14  C14  C15  C10  N1    180.00   0.0  0
 RWH  CONST_15  C3   C4   C9   C8    180.00   0.0  0
 RWH  CONST_16  C3   C4   C5   C6    180.00   0.0  0
 RWH  CONST_17  C10  C15  C14  S     180.00   0.0  0
 RWH  CONST_18  C12  C13  C14  S     180.00   0.0  0
 RWH  CONST_19  H6   C9   C8   C7    180.00   0.0  0
 RWH  CONST_20  H10  C5   C6   C7    180.00   0.0  0
 RWH  CONST_21  H11  C6   C7   C8    180.00   0.0  0
 RWH  CONST_22  H10  C5   C4   C9    180.00   0.0  0
 RWH  CONST_23  H2   C7   C8   C9    180.00   0.0  0
 RWH  CONST_24  H6   C9   C4   C5    180.00   0.0  0
 RWH  CONST_25  H2   C7   C6   C5    180.00   0.0  0
 RWH  CONST_26  H3   C8   C7   C6    180.00   0.0  0
 RWH  CONST_27  H3   C8   C9   C4    180.00   0.0  0
 RWH  CONST_28  H11  C6   C5   C4    180.00   0.0  0
 RWH  CONST_29  H17  C12  C13  C14   180.00   0.0  0
 RWH  CONST_30  H18  C11  C12  C13   180.00   0.0  0
 RWH  CONST_31  H19  C15  C14  C13   180.00   0.0  0
 RWH  CONST_32  H19  C15  C10  C11   180.00   0.0  0
 RWH  CONST_33  H16  C13  C12  C11   180.00   0.0  0
 RWH  CONST_34  H18  C11  C10  C15   180.00   0.0  0
 RWH  CONST_35  H16  C13  C14  C15   180.00   0.0  0
 RWH  CONST_36  H17  C12  C11  C10   180.00   0.0  0
 RWH  CONST_41  O    C    N1   C10     0.00   0.0  0
 RWH  CONST_42  N    C    N1   C10   180.00   0.0  0
 RWH  CONST_43  O    C    N    C1    180.00   0.0  0
 RWH  CONST_44  O    C    N    C2      0.00   0.0  0
 RWH  CONST_45  C2   N    C    N1    180.00   0.0  0
 RWH  CONST_46  C1   N    C    N1      0.00   0.0  0
 RWH  Var_01    C15  C14  S    N2    -78.02  30.0  2
 RWH  Var_02    C13  C14  S    N2    102.11  30.0  2
 RWH  Var_03    C2   C3   C4   C9     80.06  30.0  2
 RWH  Var_04    C15  C14  S    O1     33.39  30.0  2
 RWH  Var_05    C13  C14  S    O1   -146.48  30.0  2
 RWH  Var_06    C2   C3   C4   C5    -96.61  30.0  2
 RWH  Var_07    C15  C14  S    O2    163.66  30.0  2
 RWH  Var_08    C13  C14  S    O2    -16.22  30.0  2
 RWH  Var_09    H12  C3   C4   C9    -40.12  30.0  2
 RWH  Var_10    H13  C3   C4   C9   -158.10  30.0  2
 RWH  Var_11    H12  C3   C4   C5    143.21  30.0  2
 RWH  Var_12    H13  C3   C4   C5     25.23  30.0  2
 RWH  Var_13    N    C2   C3   C4     52.72  30.0  1
 RWH  Var_14    H14  C2   C3   C4    176.02  30.0  1
 RWH  Var_15    H15  C2   C3   C4    -67.36  30.0  1
 RWH  Var_16    H4   N2   S    C14   162.06  30.0  3
 RWH  Var_17    H5   N2   S    C14   -73.54  30.0  3
 RWH  Var_18    C3   C2   N    C1    -96.77  30.0  2
 RWH  Var_19    C    N    C2   C3     76.56  30.0  3
 RWH  Var_20    H4   N2   S    O1     47.52  30.0  3
 RWH  Var_21    H5   N2   S    O1    171.93  30.0  3
 RWH  Var_22    H14  C2   N    C1    140.22  30.0  2
 RWH  Var_23    H15  C2   N    C1     24.60  30.0  2
 RWH  Var_24    H7   C1   N    C2   -131.78  30.0  3
 RWH  Var_25    H8   C1   N    C2    -13.68  30.0  3
 RWH  Var_26    H9   C1   N    C2    105.14  30.0  3
 RWH  Var_27    H4   N2   S    O2    -83.37  30.0  3
 RWH  Var_28    H5   N2   S    O2     41.03  30.0  3
 RWH  Var_29    H14  C2   N    C     -46.45  30.0  2
 RWH  Var_30    H15  C2   N    C    -162.07  30.0  2
 RWH  Var_31    H7   C1   N    C      55.23  30.0  3
 RWH  Var_32    H8   C1   N    C     173.33  30.0  3
 RWH  Var_33    H9   C1   N    C     -67.86  30.0  3
 RWH  Var_34    H12  C3   C2   N     174.60  30.0  3
 RWH  Var_35    H13  C3   C2   N     -69.56  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
 RWH  plan-1  C7   0.020
 RWH  plan-1  C8   0.020
 RWH  plan-1  C9   0.020
 RWH  plan-1  C5   0.020
 RWH  plan-1  C6   0.020
 RWH  plan-1  C4   0.020
 RWH  plan-1  C3   0.020
 RWH  plan-1  H3   0.020
 RWH  plan-1  H6   0.020
 RWH  plan-1  H10  0.020
 RWH  plan-1  H11  0.020
 RWH  plan-1  H2   0.020
 RWH  plan-2  N1   0.020
 RWH  plan-2  S    0.020
 RWH  plan-2  C14  0.020
 RWH  plan-2  C13  0.020
 RWH  plan-2  C12  0.020
 RWH  plan-2  C11  0.020
 RWH  plan-2  C15  0.020
 RWH  plan-2  C10  0.020
 RWH  plan-2  H16  0.020
 RWH  plan-2  H17  0.020
 RWH  plan-2  H18  0.020
 RWH  plan-2  H19  0.020
 RWH  plan-3  N1   0.020
 RWH  plan-3  C1   0.020
 RWH  plan-3  C2   0.020
 RWH  plan-3  C10  0.020
 RWH  plan-3  C    0.020
 RWH  plan-3  O    0.020
 RWH  plan-3  N    0.020
 RWH  plan-3  H1   0.020

