# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:44:07 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: ~{N}-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2
#
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
 8U0  8U0  ~{N}-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide  ligand  51  31  .  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_8U0
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
 8U0  C1   C  CH3   0  -0.791  -5.7213  -4.5518  -1.6650
 8U0  C2   C  C     0   0.510  -4.8199  -3.6471  -0.8665
 8U0  C5   C  CR6   0   0.400  -4.5765  -1.2176  -0.3668
 8U0  C6   C  CR16  0  -0.306  -3.4274  -1.2598   0.4285
 8U0  C7   C  CR16  0  -0.202  -2.8917  -0.0852   0.9282
 8U0  C8   C  CR6   0  -0.227  -3.4899   1.1349   0.6476
 8U0  C13  C  CR6   0   0.232  -0.6507   2.1752  -0.3611
 8U0  C14  C  CR16  0  -0.237   0.5145   2.1267   0.3904
 8U0  C15  C  CR16  0  -0.345   1.5351   1.2485   0.0555
 8U0  C16  C  CR6   0   0.369   1.3891   0.4187  -1.0504
 8U0  C18  C  CR6   0   0.310   3.4347  -0.6970  -0.6774
 8U0  C19  C  CR16  0  -0.298   3.2814  -1.5250   0.4548
 8U0  C20  C  CR16  0  -0.308   4.3720  -1.8248   1.2208
 8U0  C21  C  CR66  0   0.109   5.6530  -1.3169   0.8969
 8U0  C22  C  CR16  0  -0.307   6.7962  -1.6164   1.6734
 8U0  C23  C  CR16  0  -0.258   8.0212  -1.1091   1.3349
 8U0  C24  C  CR16  0  -0.255   8.1585  -0.2801   0.2017
 8U0  C25  C  CR16  0  -0.314   7.0706   0.0238  -0.5708
 8U0  C26  C  CR66  0   0.122   5.7920  -0.4854  -0.2445
 8U0  C27  C  CR16  0  -0.382   4.6502  -0.1817  -1.0227
 8U0  C28  C  CR16  0  -0.329   0.2250   0.4648  -1.8117
 8U0  C29  C  CR16  0  -0.247  -0.7911   1.3329  -1.4602
 8U0  C30  C  CR16  0  -0.223  -4.6339   1.1906  -0.1409
 8U0  C31  C  CR16  0  -0.340  -5.1707   0.0224  -0.6368
 8U0  N4   N  NH1   0  -0.731  -5.1894  -2.3322  -0.9211
 8U0  N12  N  NC1   0  -0.799  -1.6812   3.0866  -0.0063
 8U0  O3   O  O     0  -0.455  -3.8507  -4.0483  -0.2533
 8U0  O10  O  OS    0  -0.655  -3.7456   3.6774   1.2435
 8U0  O11  O  OS    0  -0.645  -1.9383   2.3320   2.3714
 8U0  O17  O  O2    0  -0.510   2.3482  -0.4462  -1.4769
 8U0  S9   S  S     0   1.354  -2.7396   2.6299   1.1981
 8U0  H1   H  HCH3  0   0.271  -5.5051  -5.5915  -1.4363
 8U0  H2   H  HCH3  0   0.269  -6.7739  -4.3554  -1.4624
 8U0  H3   H  HCH3  0   0.279  -5.5573  -4.3906  -2.7321
 8U0  H4   H  HCR6  0   0.294  -2.9458  -2.1940   0.6611
 8U0  H5   H  HCR6  0   0.284  -2.0035  -0.1381   1.5427
 8U0  H6   H  HCR6  0   0.271   0.6385   2.7901   1.2350
 8U0  H7   H  HCR6  0   0.283   2.4376   1.2380   0.6519
 8U0  H8   H  HCR6  0   0.279   2.3057  -1.9238   0.7029
 8U0  H9   H  HCR6  0   0.264   4.2626  -2.4648   2.0877
 8U0  H10  H  HCR6  0   0.258   6.6885  -2.2555   2.5415
 8U0  H11  H  HCR6  0   0.260   8.8906  -1.3418   1.9357
 8U0  H12  H  HCR6  0   0.261   9.1324   0.1155  -0.0554
 8U0  H13  H  HCR6  0   0.258   7.1776   0.6599  -1.4412
 8U0  H14  H  HCR6  0   0.269   4.7469   0.4547  -1.8944
 8U0  H15  H  HCR6  0   0.275   0.1177  -0.1832  -2.6719
 8U0  H16  H  HCR6  0   0.270  -1.6979   1.3576  -2.0517
 8U0  H17  H  HCR6  0   0.286  -5.1131   2.1332  -0.3676
 8U0  H18  H  HCR6  0   0.285  -6.0660   0.0696  -1.2446
 8U0  H19  H  HNH1  0   0.423  -6.0149  -2.1329  -1.4665
 8U0  H20  H  HNC1  0   0.417  -2.1819   3.4782  -0.7980

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
 8U0  O10  S9   double    1.453  0.020  1.453
 8U0  C15  C14  aromatic  1.387  0.020  1.387
 8U0  C15  C16  aromatic  1.390  0.020  1.390
 8U0  C23  C22  aromatic  1.368  0.020  1.368
 8U0  C23  C24  aromatic  1.411  0.020  1.411
 8U0  C22  C21  aromatic  1.414  0.020  1.414
 8U0  C14  C13  aromatic  1.387  0.020  1.387
 8U0  C24  C25  aromatic  1.368  0.020  1.368
 8U0  C21  C20  aromatic  1.416  0.020  1.416
 8U0  C21  C26  aromatic  1.419  0.020  1.419
 8U0  C20  C19  aromatic  1.366  0.020  1.366
 8U0  C25  C26  aromatic  1.414  0.020  1.414
 8U0  C26  C27  aromatic  1.415  0.020  1.415
 8U0  C19  C18  aromatic  1.411  0.020  1.411
 8U0  C27  C18  aromatic  1.365  0.020  1.365
 8U0  C18  O17  single    1.372  0.020  1.372
 8U0  O17  C16  single    1.360  0.020  1.360
 8U0  C16  C28  aromatic  1.392  0.020  1.392
 8U0  O11  S9   double    1.452  0.020  1.452
 8U0  S9   N12  single    1.667  0.020  1.667
 8U0  S9   C8   single    1.761  0.020  1.761
 8U0  C13  N12  single    1.421  0.020  1.421
 8U0  C13  C29  aromatic  1.392  0.020  1.392
 8U0  C30  C8   aromatic  1.390  0.020  1.390
 8U0  C30  C31  aromatic  1.378  0.020  1.378
 8U0  C8   C7   aromatic  1.387  0.020  1.387
 8U0  C31  C5   aromatic  1.401  0.020  1.401
 8U0  C28  C29  aromatic  1.382  0.020  1.382
 8U0  C7   C6   aromatic  1.384  0.020  1.384
 8U0  C5   C6   aromatic  1.398  0.020  1.398
 8U0  C5   N4   single    1.388  0.020  1.388
 8U0  N4   C2   single    1.367  0.020  1.367
 8U0  C2   C1   single    1.506  0.020  1.506
 8U0  C2   O3   double    1.215  0.020  1.215
 8U0  C1   H1   single    0.970  0.020  1.090
 8U0  C1   H2   single    0.970  0.020  1.090
 8U0  C1   H3   single    0.970  0.020  1.090
 8U0  C6   H4   single    0.930  0.020  1.080
 8U0  C7   H5   single    0.930  0.020  1.080
 8U0  C14  H6   single    0.930  0.020  1.080
 8U0  C15  H7   single    0.930  0.020  1.080
 8U0  C19  H8   single    0.930  0.020  1.080
 8U0  C20  H9   single    0.930  0.020  1.080
 8U0  C22  H10  single    0.930  0.020  1.080
 8U0  C23  H11  single    0.930  0.020  1.080
 8U0  C24  H12  single    0.930  0.020  1.080
 8U0  C25  H13  single    0.930  0.020  1.080
 8U0  C27  H14  single    0.930  0.020  1.080
 8U0  C28  H15  single    0.930  0.020  1.080
 8U0  C29  H16  single    0.930  0.020  1.080
 8U0  C30  H17  single    0.930  0.020  1.080
 8U0  C31  H18  single    0.930  0.020  1.080
 8U0  N4   H19  single    0.860  0.020  1.020
 8U0  N12  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
 8U0  H3   C1   H2   107.47  3.000
 8U0  H3   C1   H1   108.49  3.000
 8U0  H2   C1   H1   109.00  3.000
 8U0  H3   C1   C2   109.86  3.000
 8U0  H2   C1   C2   111.79  3.000
 8U0  H1   C1   C2   110.14  3.000
 8U0  O3   C2   N4   123.60  3.000
 8U0  O3   C2   C1   123.13  3.000
 8U0  N4   C2   C1   113.26  3.000
 8U0  N4   C5   C31  116.52  3.000
 8U0  N4   C5   C6   124.47  3.000
 8U0  C31  C5   C6   119.00  3.000
 8U0  H4   C6   C7   119.03  3.000
 8U0  H4   C6   C5   121.12  3.000
 8U0  C7   C6   C5   119.85  3.000
 8U0  H5   C7   C8   120.81  3.000
 8U0  H5   C7   C6   118.78  3.000
 8U0  C8   C7   C6   120.42  3.000
 8U0  S9   C8   C30  119.59  3.000
 8U0  C30  C8   C7   120.31  3.000
 8U0  S9   C8   C7   119.97  3.000
 8U0  N12  C13  C29  120.81  3.000
 8U0  C29  C13  C14  119.43  3.000
 8U0  N12  C13  C14  119.76  3.000
 8U0  H6   C14  C15  119.51  3.000
 8U0  H6   C14  C13  119.87  3.000
 8U0  C15  C14  C13  120.61  3.000
 8U0  H7   C15  C16  121.35  3.000
 8U0  H7   C15  C14  119.13  3.000
 8U0  C16  C15  C14  119.51  3.000
 8U0  O17  C16  C28  116.06  3.000
 8U0  C28  C16  C15  120.21  3.000
 8U0  O17  C16  C15  123.71  3.000
 8U0  O17  C18  C27  119.27  3.000
 8U0  O17  C18  C19  119.26  3.000
 8U0  C27  C18  C19  121.43  3.000
 8U0  H8   C19  C20  120.67  3.000
 8U0  H8   C19  C18  119.86  3.000
 8U0  C20  C19  C18  119.47  3.000
 8U0  H9   C20  C21  119.11  3.000
 8U0  H9   C20  C19  119.86  3.000
 8U0  C21  C20  C19  121.03  3.000
 8U0  C26  C21  C22  119.12  3.000
 8U0  C26  C21  C20  118.88  3.000
 8U0  C22  C21  C20  122.00  3.000
 8U0  H10  C22  C23  120.39  3.000
 8U0  H10  C22  C21  118.99  3.000
 8U0  C23  C22  C21  120.62  3.000
 8U0  H11  C23  C24  119.61  3.000
 8U0  H11  C23  C22  120.14  3.000
 8U0  C24  C23  C22  120.25  3.000
 8U0  H12  C24  C25  120.01  3.000
 8U0  H12  C24  C23  119.56  3.000
 8U0  C25  C24  C23  120.43  3.000
 8U0  H13  C25  C26  119.08  3.000
 8U0  H13  C25  C24  120.36  3.000
 8U0  C26  C25  C24  120.56  3.000
 8U0  C27  C26  C25  121.69  3.000
 8U0  C27  C26  C21  119.29  3.000
 8U0  C25  C26  C21  119.02  3.000
 8U0  H14  C27  C26  119.77  3.000
 8U0  H14  C27  C18  120.32  3.000
 8U0  C26  C27  C18  119.91  3.000
 8U0  H15  C28  C29  120.36  3.000
 8U0  H15  C28  C16  119.86  3.000
 8U0  C29  C28  C16  119.78  3.000
 8U0  H16  C29  C28  119.41  3.000
 8U0  H16  C29  C13  120.13  3.000
 8U0  C28  C29  C13  120.46  3.000
 8U0  H17  C30  C31  119.40  3.000
 8U0  H17  C30  C8   121.22  3.000
 8U0  C31  C30  C8   119.38  3.000
 8U0  H18  C31  C30  119.14  3.000
 8U0  H18  C31  C5   119.82  3.000
 8U0  C30  C31  C5   121.04  3.000
 8U0  H19  N4   C5   114.74  3.000
 8U0  H19  N4   C2   115.63  3.000
 8U0  C5   N4   C2   129.60  3.000
 8U0  H20  N12  S9   110.85  3.000
 8U0  H20  N12  C13  114.23  3.000
 8U0  S9   N12  C13  117.72  3.000
 8U0  C18  O17  C16  119.47  3.000
 8U0  O11  S9   O10  120.32  3.000
 8U0  O11  S9   N12  106.84  3.000
 8U0  O10  S9   N12  105.34  3.000
 8U0  N12  S9   C8   106.09  3.000
 8U0  O11  S9   C8   108.28  3.000
 8U0  O10  S9   C8   109.07  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
 8U0  CONST_01  C8   C30  C31  C5      0.00   0.0  0
 8U0  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 8U0  CONST_03  C30  C8   C7   C6      0.00   0.0  0
 8U0  CONST_04  C30  C31  C5   C6      0.00   0.0  0
 8U0  CONST_05  C31  C30  C8   C7      0.00   0.0  0
 8U0  CONST_06  C31  C5   C6   C7      0.00   0.0  0
 8U0  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 8U0  CONST_08  C16  C28  C29  C13     0.00   0.0  0
 8U0  CONST_09  C28  C16  C15  C14     0.00   0.0  0
 8U0  CONST_10  C28  C29  C13  C14     0.00   0.0  0
 8U0  CONST_11  C29  C13  C14  C15     0.00   0.0  0
 8U0  CONST_12  C29  C28  C16  C15     0.00   0.0  0
 8U0  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 8U0  CONST_14  C21  C26  C27  C18     0.00   0.0  0
 8U0  CONST_15  C25  C26  C27  C18   180.00   0.0  0
 8U0  CONST_16  C22  C21  C20  C19   180.00   0.0  0
 8U0  CONST_17  C26  C21  C20  C19     0.00   0.0  0
 8U0  CONST_18  C26  C27  C18  C19     0.00   0.0  0
 8U0  CONST_19  C23  C22  C21  C20   180.00   0.0  0
 8U0  CONST_20  C25  C26  C21  C20   180.00   0.0  0
 8U0  CONST_21  C27  C26  C21  C20     0.00   0.0  0
 8U0  CONST_22  C27  C18  C19  C20     0.00   0.0  0
 8U0  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 8U0  CONST_24  C24  C25  C26  C21     0.00   0.0  0
 8U0  CONST_25  C25  C24  C23  C22     0.00   0.0  0
 8U0  CONST_26  C25  C26  C21  C22     0.00   0.0  0
 8U0  CONST_27  C27  C26  C21  C22   180.00   0.0  0
 8U0  CONST_28  C26  C21  C22  C23     0.00   0.0  0
 8U0  CONST_29  C26  C25  C24  C23     0.00   0.0  0
 8U0  CONST_30  C27  C26  C25  C24   180.00   0.0  0
 8U0  CONST_31  S9   C8   C7   C6    180.00   0.0  0
 8U0  CONST_32  N4   C5   C6   C7    180.00   0.0  0
 8U0  CONST_33  O17  C16  C15  C14   180.00   0.0  0
 8U0  CONST_34  N12  C13  C14  C15   180.00   0.0  0
 8U0  CONST_35  O17  C18  C19  C20   180.00   0.0  0
 8U0  CONST_36  O17  C18  C27  C26   180.00   0.0  0
 8U0  CONST_37  N12  C13  C29  C28   180.00   0.0  0
 8U0  CONST_38  O17  C16  C28  C29   180.00   0.0  0
 8U0  CONST_39  N4   C5   C31  C30   180.00   0.0  0
 8U0  CONST_40  S9   C8   C30  C31   180.00   0.0  0
 8U0  CONST_41  H17  C30  C31  C5    180.00   0.0  0
 8U0  CONST_42  H5   C7   C6   C5    180.00   0.0  0
 8U0  CONST_43  H18  C31  C5   C6    180.00   0.0  0
 8U0  CONST_44  H4   C6   C7   C8    180.00   0.0  0
 8U0  CONST_45  H7   C15  C14  C13   180.00   0.0  0
 8U0  CONST_46  H15  C28  C29  C13   180.00   0.0  0
 8U0  CONST_47  H16  C29  C13  C14   180.00   0.0  0
 8U0  CONST_48  H6   C14  C15  C16   180.00   0.0  0
 8U0  CONST_49  H9   C20  C19  C18   180.00   0.0  0
 8U0  CONST_50  H14  C27  C18  C19   180.00   0.0  0
 8U0  CONST_51  H10  C22  C21  C20     0.00   0.0  0
 8U0  CONST_52  H11  C23  C22  C21   180.00   0.0  0
 8U0  CONST_53  H8   C19  C20  C21   180.00   0.0  0
 8U0  CONST_54  H13  C25  C26  C21   180.00   0.0  0
 8U0  CONST_55  H12  C24  C23  C22   180.00   0.0  0
 8U0  CONST_56  C31  C5   N4   C2    180.00   0.0  0
 8U0  CONST_57  C6   C5   N4   C2      0.00   0.0  0
 8U0  CONST_60  H19  N4   C5   C6    180.00   0.0  0
 8U0  CONST_62  C5   N4   C2   C1    180.00   0.0  0
 8U0  CONST_63  O3   C2   N4   C5      0.00   0.0  0
 8U0  Var_01    C19  C18  O17  C16    75.09  30.0  2
 8U0  Var_02    C28  C16  O17  C18  -170.35  30.0  2
 8U0  Var_03    O10  S9   C8   C7   -158.71  30.0  2
 8U0  Var_04    C13  N12  S9   C8    -58.64  30.0  3
 8U0  Var_05    H1   C1   C2   N4   -169.08  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
 8U0  plan-1  C13  0.020
 8U0  plan-1  C14  0.020
 8U0  plan-1  C15  0.020
 8U0  plan-1  C16  0.020
 8U0  plan-1  C28  0.020
 8U0  plan-1  C29  0.020
 8U0  plan-1  N12  0.020
 8U0  plan-1  O17  0.020
 8U0  plan-1  H6   0.020
 8U0  plan-1  H7   0.020
 8U0  plan-1  H15  0.020
 8U0  plan-1  H16  0.020
 8U0  plan-2  C5   0.020
 8U0  plan-2  C6   0.020
 8U0  plan-2  C7   0.020
 8U0  plan-2  C8   0.020
 8U0  plan-2  C30  0.020
 8U0  plan-2  C31  0.020
 8U0  plan-2  N4   0.020
 8U0  plan-2  S9   0.020
 8U0  plan-2  H4   0.020
 8U0  plan-2  H5   0.020
 8U0  plan-2  H17  0.020
 8U0  plan-2  H18  0.020
 8U0  plan-3  C18  0.020
 8U0  plan-3  C19  0.020
 8U0  plan-3  C20  0.020
 8U0  plan-3  C21  0.020
 8U0  plan-3  C22  0.020
 8U0  plan-3  C23  0.020
 8U0  plan-3  C24  0.020
 8U0  plan-3  C25  0.020
 8U0  plan-3  C26  0.020
 8U0  plan-3  C27  0.020
 8U0  plan-3  O17  0.020
 8U0  plan-3  H8   0.020
 8U0  plan-3  H9   0.020
 8U0  plan-3  H10  0.020
 8U0  plan-3  H11  0.020
 8U0  plan-3  H12  0.020
 8U0  plan-3  H13  0.020
 8U0  plan-3  H14  0.020
 8U0  plan-4  C1   0.020
 8U0  plan-4  C2   0.020
 8U0  plan-4  C5   0.020
 8U0  plan-4  N4   0.020
 8U0  plan-4  O3   0.020
 8U0  plan-4  H19  0.020
 8U0  plan-5  C13  0.020
 8U0  plan-5  N12  0.020
 8U0  plan-5  S9   0.020
 8U0  plan-5  H20  0.020

