# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:06:42 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(Cc1ccccc1)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3cccc(Cl)c3
#
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
 9D8  9D8  4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide  ligand  53  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9D8
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
 9D8  C1   C   CH2   0  -0.297   1.7620   1.3342  -0.4612
 9D8  C2   C   CH2   0  -0.435   2.1534   1.7427   0.9539
 9D8  O2   O   OS    0  -0.633  -3.4487  -2.8978   1.6032
 9D8  C4   C   CH2   0  -0.387   3.9458   0.7096  -1.4376
 9D8  C5   C   CR6   0   0.121   4.9791   0.6415  -0.3389
 9D8  C7   C   CR16  0  -0.239   6.0231  -0.4828   1.5258
 9D8  C8   C   CR16  0  -0.270   6.9602   0.5371   1.6342
 9D8  C9   C   CR16  0  -0.243   6.9071   1.6091   0.7543
 9D8  C10  C   CR16  0  -0.304   5.9212   1.6591  -0.2226
 9D8  C11  C   CR6   0  -0.062   0.8196  -1.3622  -0.9151
 9D8  C12  C   CR16  0  -0.243   0.4445  -1.4368   0.4210
 9D8  C13  C   CR16  0  -0.206  -0.8205  -1.8838   0.7698
 9D8  C14  C   CR6   0  -0.204  -1.6995  -2.2595  -0.2336
 9D8  C15  C   CR6   0   0.260  -3.7560  -0.0698   0.3882
 9D8  C16  C   CR16  0  -0.228  -3.0626   0.8282  -0.4166
 9D8  C17  C   CR6   0  -0.037  -2.6017   2.0095   0.1377
 9D8  C18  C   CR16  0  -0.213  -2.7998   2.3054   1.4775
 9D8  C19  C   CR16  0  -0.263  -3.4864   1.3939   2.2665
 9D8  C20  C   CR16  0  -0.247  -3.9733   0.2108   1.7313
 9D8  C21  C   CR16  0  -0.227  -1.3331  -2.2146  -1.5728
 9D8  C22  C   CR16  0  -0.257  -0.0645  -1.7772  -1.9076
 9D8  S    S   S     0   1.359  -3.3704  -2.6761   0.1729
 9D8  O1   O   OS    0  -0.644  -3.8644  -3.6745  -0.7566
 9D8  N1   N   NC1   0  -0.800  -4.2308  -1.2850  -0.1683
 9D8  CL   CL  CL    0  -0.112  -1.7350   3.1240  -0.8653
 9D8  C    C   C     0   0.531   2.2023  -0.9525  -1.3272
 9D8  O    O   O     0  -0.483   2.8980  -1.7708  -1.9125
 9D8  N    N   NT    0  -0.445   2.6098   0.2989  -1.0383
 9D8  C3   C   CH3   0  -0.663   1.1796   2.7633   1.5238
 9D8  C6   C   CR16  0  -0.296   5.0419  -0.4325   0.5452
 9D8  H1   H   HCH2  0   0.254   0.7243   1.0046  -0.4784
 9D8  H2   H   HCH2  0   0.255   1.8083   2.2073  -1.1186
 9D8  H3   H   HCH2  0   0.225   2.1855   0.8592   1.5970
 9D8  H4   H   HCH2  0   0.240   3.1632   2.1574   0.9563
 9D8  H5   H   HCH2  0   0.267   3.8817   1.7328  -1.8138
 9D8  H6   H   HCH2  0   0.282   4.2648   0.0896  -2.2762
 9D8  H7   H   HCR6  0   0.255   6.0552  -1.3233   2.2071
 9D8  H8   H   HCR6  0   0.255   7.7238   0.4965   2.3999
 9D8  H9   H   HCR6  0   0.255   7.6278   2.4129   0.8319
 9D8  H10  H   HCR6  0   0.252   5.8834   2.5057  -0.8983
 9D8  H11  H   HCR6  0   0.276   1.1321  -1.1467   1.2048
 9D8  H12  H   HCR6  0   0.292  -1.1054  -1.9305   1.8114
 9D8  H13  H   HCR6  0   0.290  -2.8841   0.6026  -1.4601
 9D8  H14  H   HCR6  0   0.287  -2.4308   3.2306   1.8979
 9D8  H15  H   HCR6  0   0.276  -3.6542   1.6179   3.3112
 9D8  H16  H   HCR6  0   0.277  -4.5301  -0.4802   2.3480
 9D8  H17  H   HCR6  0   0.293  -2.0204  -2.5141  -2.3531
 9D8  H18  H   HCR6  0   0.281   0.2281  -1.7423  -2.9485
 9D8  H19  H   HNC1  0   0.423  -4.4545  -1.2304  -1.1575
 9D8  H20  H   HCH3  0   0.221   0.1691   2.3560   1.5860
 9D8  H21  H   HCH3  0   0.236   1.4781   3.0654   2.5272
 9D8  H22  H   HCH3  0   0.222   1.1351   3.6615   0.9058
 9D8  H23  H   HCR6  0   0.252   4.3244  -1.2404   0.4793

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
 9D8  C9   C8   aromatic  1.388  0.020  1.388
 9D8  C9   C10  aromatic  1.389  0.020  1.389
 9D8  C8   C7   aromatic  1.389  0.020  1.389
 9D8  C10  C5   aromatic  1.392  0.020  1.392
 9D8  C7   C6   aromatic  1.388  0.020  1.388
 9D8  C5   C6   aromatic  1.393  0.020  1.393
 9D8  C5   C4   single    1.510  0.020  1.510
 9D8  C4   N    single    1.454  0.020  1.454
 9D8  N    C1   single    1.457  0.020  1.457
 9D8  N    C    single    1.347  0.020  1.347
 9D8  C2   C3   single    1.521  0.020  1.521
 9D8  C2   C1   single    1.524  0.020  1.524
 9D8  O1   S    double    1.451  0.020  1.451
 9D8  C13  C12  aromatic  1.386  0.020  1.386
 9D8  C13  C14  aromatic  1.386  0.020  1.386
 9D8  C12  C11  aromatic  1.390  0.020  1.390
 9D8  O2   S    double    1.450  0.020  1.450
 9D8  C14  S    single    1.769  0.020  1.769
 9D8  C14  C21  aromatic  1.389  0.020  1.389
 9D8  S    N1   single    1.671  0.020  1.671
 9D8  C11  C    single    1.500  0.020  1.500
 9D8  C11  C22  aromatic  1.392  0.020  1.392
 9D8  C    O    double    1.223  0.020  1.223
 9D8  C21  C22  aromatic  1.383  0.020  1.383
 9D8  N1   C15  single    1.418  0.020  1.418
 9D8  C15  C16  aromatic  1.391  0.020  1.391
 9D8  C15  C20  aromatic  1.389  0.020  1.389
 9D8  C16  C17  aromatic  1.384  0.020  1.384
 9D8  C20  C19  aromatic  1.387  0.020  1.387
 9D8  C17  CL   single    1.732  0.020  1.732
 9D8  C17  C18  aromatic  1.386  0.020  1.386
 9D8  C19  C18  aromatic  1.387  0.020  1.387
 9D8  C1   H1   single    0.970  0.020  1.090
 9D8  C1   H2   single    0.970  0.020  1.090
 9D8  C2   H3   single    0.970  0.020  1.090
 9D8  C2   H4   single    0.970  0.020  1.090
 9D8  C4   H5   single    0.970  0.020  1.090
 9D8  C4   H6   single    0.970  0.020  1.090
 9D8  C7   H7   single    0.930  0.020  1.080
 9D8  C8   H8   single    0.930  0.020  1.080
 9D8  C9   H9   single    0.930  0.020  1.080
 9D8  C10  H10  single    0.930  0.020  1.080
 9D8  C12  H11  single    0.930  0.020  1.080
 9D8  C13  H12  single    0.930  0.020  1.080
 9D8  C16  H13  single    0.930  0.020  1.080
 9D8  C18  H14  single    0.930  0.020  1.080
 9D8  C19  H15  single    0.930  0.020  1.080
 9D8  C20  H16  single    0.930  0.020  1.080
 9D8  C21  H17  single    0.930  0.020  1.080
 9D8  C22  H18  single    0.930  0.020  1.080
 9D8  N1   H19  single    0.890  0.020  1.040
 9D8  C3   H20  single    0.970  0.020  1.090
 9D8  C3   H21  single    0.970  0.020  1.090
 9D8  C3   H22  single    0.970  0.020  1.090
 9D8  C6   H23  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
 9D8  H2   C1   H1   105.81  3.000
 9D8  H2   C1   N    107.72  3.000
 9D8  H1   C1   N    109.46  3.000
 9D8  H2   C1   C2   109.46  3.000
 9D8  H1   C1   C2   109.91  3.000
 9D8  N    C1   C2   114.13  3.000
 9D8  H4   C2   H3   106.18  3.000
 9D8  H4   C2   C3   109.66  3.000
 9D8  H3   C2   C3   109.91  3.000
 9D8  H4   C2   C1   109.96  3.000
 9D8  H3   C2   C1   109.70  3.000
 9D8  C3   C2   C1   111.30  3.000
 9D8  H6   C4   H5   106.55  3.000
 9D8  H6   C4   N    108.63  3.000
 9D8  H5   C4   N    107.79  3.000
 9D8  H6   C4   C5   109.49  3.000
 9D8  H5   C4   C5   109.46  3.000
 9D8  N    C4   C5   114.61  3.000
 9D8  C6   C5   C10  118.71  3.000
 9D8  C6   C5   C4   121.84  3.000
 9D8  C10  C5   C4   119.42  3.000
 9D8  H7   C7   C6   119.58  3.000
 9D8  H7   C7   C8   120.06  3.000
 9D8  C6   C7   C8   120.36  3.000
 9D8  H8   C8   C9   120.30  3.000
 9D8  H8   C8   C7   120.24  3.000
 9D8  C9   C8   C7   119.45  3.000
 9D8  H9   C9   C10  119.76  3.000
 9D8  H9   C9   C8   120.18  3.000
 9D8  C10  C9   C8   120.06  3.000
 9D8  H10  C10  C9   119.43  3.000
 9D8  H10  C10  C5   119.70  3.000
 9D8  C9   C10  C5   120.87  3.000
 9D8  C    C11  C22  118.09  3.000
 9D8  C22  C11  C12  119.86  3.000
 9D8  C    C11  C12  121.84  3.000
 9D8  H11  C12  C13  118.94  3.000
 9D8  H11  C12  C11  120.69  3.000
 9D8  C13  C12  C11  120.36  3.000
 9D8  H12  C13  C14  121.26  3.000
 9D8  H12  C13  C12  119.80  3.000
 9D8  C14  C13  C12  118.95  3.000
 9D8  S    C14  C21  118.56  3.000
 9D8  C21  C14  C13  121.46  3.000
 9D8  S    C14  C13  119.76  3.000
 9D8  N1   C15  C20  120.00  3.000
 9D8  C20  C15  C16  120.46  3.000
 9D8  N1   C15  C16  119.54  3.000
 9D8  H13  C16  C17  120.61  3.000
 9D8  H13  C16  C15  120.36  3.000
 9D8  C17  C16  C15  119.04  3.000
 9D8  CL   C17  C18  119.60  3.000
 9D8  C18  C17  C16  121.45  3.000
 9D8  CL   C17  C16  118.95  3.000
 9D8  H14  C18  C19  120.66  3.000
 9D8  H14  C18  C17  120.64  3.000
 9D8  C19  C18  C17  118.70  3.000
 9D8  H15  C19  C20  119.67  3.000
 9D8  H15  C19  C18  119.35  3.000
 9D8  C20  C19  C18  120.98  3.000
 9D8  H16  C20  C19  120.40  3.000
 9D8  H16  C20  C15  120.21  3.000
 9D8  C19  C20  C15  119.37  3.000
 9D8  H17  C21  C22  119.71  3.000
 9D8  H17  C21  C14  121.24  3.000
 9D8  C22  C21  C14  119.05  3.000
 9D8  H18  C22  C21  119.43  3.000
 9D8  H18  C22  C11  120.29  3.000
 9D8  C21  C22  C11  120.27  3.000
 9D8  N1   S    O1   105.47  3.000
 9D8  N1   S    C14  104.09  3.000
 9D8  O1   S    C14  109.65  3.000
 9D8  N1   S    O2   107.52  3.000
 9D8  C14  S    O2   108.28  3.000
 9D8  O1   S    O2   120.57  3.000
 9D8  H19  N1   S    110.92  3.000
 9D8  H19  N1   C15  114.19  3.000
 9D8  S    N1   C15  117.44  3.000
 9D8  N    C    O    123.50  3.000
 9D8  O    C    C11  118.23  3.000
 9D8  N    C    C11  118.27  3.000
 9D8  C    N    C4   118.78  3.000
 9D8  C    N    C1   124.66  3.000
 9D8  C4   N    C1   116.28  3.000
 9D8  H22  C3   H21  107.73  3.000
 9D8  H22  C3   H20  107.57  3.000
 9D8  H21  C3   H20  107.74  3.000
 9D8  H22  C3   C2   111.48  3.000
 9D8  H21  C3   C2   110.83  3.000
 9D8  H20  C3   C2   111.33  3.000
 9D8  H23  C6   C7   118.98  3.000
 9D8  H23  C6   C5   120.47  3.000
 9D8  C7   C6   C5   120.55  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
 9D8  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 9D8  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 9D8  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 9D8  CONST_04  C10  C5   C6   C7      0.00   0.0  0
 9D8  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 9D8  CONST_06  C6   C5   C10  C9      0.00   0.0  0
 9D8  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 9D8  CONST_08  C14  C21  C22  C11     0.00   0.0  0
 9D8  CONST_09  C21  C14  C13  C12     0.00   0.0  0
 9D8  CONST_10  C21  C22  C11  C12     0.00   0.0  0
 9D8  CONST_11  C22  C11  C12  C13     0.00   0.0  0
 9D8  CONST_12  C22  C21  C14  C13     0.00   0.0  0
 9D8  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 9D8  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 9D8  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 9D8  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 9D8  CONST_17  C20  C15  C16  C17     0.00   0.0  0
 9D8  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 9D8  CONST_19  C9   C10  C5   C4    180.00   0.0  0
 9D8  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 9D8  CONST_21  S    C14  C13  C12   180.00   0.0  0
 9D8  CONST_22  C    C11  C12  C13   180.00   0.0  0
 9D8  CONST_23  CL   C17  C16  C15   180.00   0.0  0
 9D8  CONST_24  N1   C15  C16  C17   180.00   0.0  0
 9D8  CONST_25  N1   C15  C20  C19   180.00   0.0  0
 9D8  CONST_26  CL   C17  C18  C19   180.00   0.0  0
 9D8  CONST_27  C    C11  C22  C21   180.00   0.0  0
 9D8  CONST_28  S    C14  C21  C22   180.00   0.0  0
 9D8  CONST_29  H9   C9   C10  C5    180.00   0.0  0
 9D8  CONST_30  H7   C7   C6   C5    180.00   0.0  0
 9D8  CONST_31  H10  C10  C9   C8    180.00   0.0  0
 9D8  CONST_32  H23  C6   C7   C8    180.00   0.0  0
 9D8  CONST_33  H8   C8   C9   C10   180.00   0.0  0
 9D8  CONST_34  H12  C13  C12  C11   180.00   0.0  0
 9D8  CONST_35  H17  C21  C22  C11   180.00   0.0  0
 9D8  CONST_36  H18  C22  C11  C12   180.00   0.0  0
 9D8  CONST_37  H11  C12  C13  C14   180.00   0.0  0
 9D8  CONST_38  H15  C19  C20  C15   180.00   0.0  0
 9D8  CONST_39  H16  C20  C15  C16   180.00   0.0  0
 9D8  CONST_40  H14  C18  C17  C16   180.00   0.0  0
 9D8  CONST_41  H13  C16  C17  C18   180.00   0.0  0
 9D8  CONST_45  C11  C    N    C1      0.00   0.0  0
 9D8  CONST_46  C11  C    N    C4    180.00   0.0  0
 9D8  CONST_47  O    C    N    C1    180.00   0.0  0
 9D8  CONST_48  O    C    N    C4      0.00   0.0  0
 9D8  Var_01    C13  C14  S    O2    -15.45  30.0  2
 9D8  Var_02    N    C4   C5   C10  -139.40  30.0  2
 9D8  Var_03    N    C    C11  C12   -64.30  30.0  2
 9D8  Var_04    C15  N1   S    C14   -51.16  30.0  3
 9D8  Var_05    C5   C4   N    C1     87.02  30.0  1
 9D8  Var_06    C4   N    C1   C2    -73.12  30.0  2
 9D8  Var_07    C3   C2   C1   N    -176.60  30.0  1
 9D8  Var_08    H20  C3   C2   C1     61.28  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
 9D8  plan-1  C4   0.020
 9D8  plan-1  C5   0.020
 9D8  plan-1  C7   0.020
 9D8  plan-1  C8   0.020
 9D8  plan-1  C9   0.020
 9D8  plan-1  C10  0.020
 9D8  plan-1  C6   0.020
 9D8  plan-1  H7   0.020
 9D8  plan-1  H8   0.020
 9D8  plan-1  H9   0.020
 9D8  plan-1  H10  0.020
 9D8  plan-1  H23  0.020
 9D8  plan-2  C11  0.020
 9D8  plan-2  C12  0.020
 9D8  plan-2  C13  0.020
 9D8  plan-2  C14  0.020
 9D8  plan-2  C21  0.020
 9D8  plan-2  C22  0.020
 9D8  plan-2  S    0.020
 9D8  plan-2  C    0.020
 9D8  plan-2  H11  0.020
 9D8  plan-2  H12  0.020
 9D8  plan-2  H17  0.020
 9D8  plan-2  H18  0.020
 9D8  plan-3  C15  0.020
 9D8  plan-3  C16  0.020
 9D8  plan-3  C17  0.020
 9D8  plan-3  C18  0.020
 9D8  plan-3  C19  0.020
 9D8  plan-3  C20  0.020
 9D8  plan-3  N1   0.020
 9D8  plan-3  CL   0.020
 9D8  plan-3  H13  0.020
 9D8  plan-3  H14  0.020
 9D8  plan-3  H15  0.020
 9D8  plan-3  H16  0.020
 9D8  plan-4  C1   0.020
 9D8  plan-4  C4   0.020
 9D8  plan-4  C11  0.020
 9D8  plan-4  C    0.020
 9D8  plan-4  O    0.020
 9D8  plan-4  N    0.020
 9D8  plan-5  C15  0.020
 9D8  plan-5  S    0.020
 9D8  plan-5  N1   0.020
 9D8  plan-5  H19  0.020

