# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:59:22 2021
#   Inital geometry file: a 134 line input string
#   Ligand name: 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(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
 OZQ  OZQ  '5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid'  ligand  52  29  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OZQ
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
 OZQ  C1   C  CR6   0   0.169  -26.8144  -17.3016  20.0748
 OZQ  C2   C  CR6   0   0.167  -25.6094  -16.5925  19.9999
 OZQ  C3   C  CR16  0  -0.346  -24.4167  -17.3135  20.0505
 OZQ  C11  C  CH3   0  -0.660  -24.8054  -14.5786  18.6813
 OZQ  C12  C  CR16  0  -0.377  -27.8673  -12.7416  17.4680
 OZQ  C13  C  CR6   0   0.051  -27.2577  -12.9913  16.2368
 OZQ  C14  C  CR16  0  -0.300  -27.2046  -14.3013  15.7679
 OZQ  C15  C  CR16  0  -0.220  -27.7293  -15.3269  16.5334
 OZQ  C16  C  CR6   0  -0.263  -28.3193  -15.0604  17.7612
 OZQ  C17  C  CR6   0   0.186  -28.4140  -13.7483  18.2490
 OZQ  C21  C  CH3   0  -0.748  -29.0631  -13.3784  19.5507
 OZQ  C22  C  CR5   0   0.421  -26.6847  -11.8899  15.4859
 OZQ  C23  C  CR15  0  -0.398  -26.6000  -10.5538  15.7171
 OZQ  C24  C  CR5   0  -0.127  -25.8947  -10.0042  14.6063
 OZQ  C25  C  CR15  0   0.060  -25.6065  -11.0507  13.7856
 OZQ  C27  C  C     0   0.479  -25.5183   -8.6158  14.3381
 OZQ  C4   C  CR16  0  -0.211  -24.4188  -18.6905  20.1785
 OZQ  C5   C  CR16  0  -0.352  -25.6212  -19.3725  20.2917
 OZQ  C6   C  CR6   0   0.153  -26.8328  -18.6933  20.2583
 OZQ  N7   N  NC1   0  -0.867  -28.0587  -16.6113  20.0307
 OZQ  C8   C  CH2   0  -0.498  -28.1022  -19.4539  20.5316
 OZQ  C9   C  CH3   0  -0.656  -28.5229  -19.3275  21.9958
 OZQ  C10  C  CH2   0  -0.509  -25.5373  -15.0902  19.9179
 OZQ  S18  S  S     0   1.373  -28.9629  -16.4439  18.6740
 OZQ  O19  O  OS    0  -0.640  -28.7469  -17.6205  17.8482
 OZQ  O20  O  OS    0  -0.657  -30.3055  -16.1131  19.1217
 OZQ  O26  O  O     0  -0.404  -26.0775  -12.1813  14.3069
 OZQ  O28  O  O     0  -0.440  -24.9142   -8.2615  13.3540
 OZQ  O29  O  OH1   0  -0.592  -25.9191   -7.7949  15.2980
 OZQ  H1   H  HCR6  0   0.253  -23.4745  -16.7814  19.9965
 OZQ  H2   H  HCH3  0   0.232  -24.8378  -13.4900  18.6436
 OZQ  H3   H  HCH3  0   0.229  -23.7570  -14.8778  18.6804
 OZQ  H4   H  HCH3  0   0.233  -25.2613  -14.9565  17.7678
 OZQ  H6   H  HCR6  0   0.269  -26.7493  -14.5424  14.8177
 OZQ  H7   H  HCR6  0   0.287  -27.6663  -16.3395  16.1625
 OZQ  H8   H  HCH3  0   0.273  -30.1363  -13.5589  19.5275
 OZQ  H9   H  HCH3  0   0.240  -28.6583  -13.9382  20.3943
 OZQ  H10  H  HCH3  0   0.263  -28.9063  -12.3226  19.7597
 OZQ  H11  H  HCR5  0   0.279  -26.9882  -10.0205  16.5692
 OZQ  H12  H  HCR5  0   0.308  -25.0909  -11.1193  12.8412
 OZQ  H13  H  HCR6  0   0.256  -23.4832  -19.2340  20.2111
 OZQ  H14  H  HCR6  0   0.250  -25.6213  -20.4482  20.4218
 OZQ  H15  H  HNC1  0   0.427  -28.4198  -16.1609  20.8610
 OZQ  H16  H  HCH2  0   0.242  -28.9169  -19.1223  19.8909
 OZQ  H17  H  HCH2  0   0.242  -27.9353  -20.5074  20.2984
 OZQ  H18  H  HCH3  0   0.234  -29.4177  -19.9189  22.1926
 OZQ  H19  H  HCH3  0   0.226  -27.7357  -19.6798  22.6632
 OZQ  H20  H  HCH3  0   0.222  -28.7440  -18.2927  22.2591
 OZQ  H21  H  HCH2  0   0.252  -25.0239  -14.7263  20.8124
 OZQ  H22  H  HCH2  0   0.240  -26.5339  -14.6582  19.9528
 OZQ  H23  H  HOH1  0   0.490  -25.6581   -6.8854  15.0884
 OZQ  H5   H  HCR6  0   0.258  -27.9228  -11.7259  17.8396

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
 OZQ  O28  C27  double    1.208  0.020  1.208
 OZQ  C25  O26  aromatic  1.331  0.020  1.331
 OZQ  C25  C24  aromatic  1.361  0.020  1.361
 OZQ  C27  C24  single    1.463  0.020  1.463
 OZQ  C27  O29  single    1.325  0.020  1.325
 OZQ  O26  C22  aromatic  1.358  0.020  1.358
 OZQ  C24  C23  aromatic  1.426  0.020  1.426
 OZQ  C22  C23  aromatic  1.359  0.020  1.359
 OZQ  C22  C13  single    1.451  0.020  1.451
 OZQ  C14  C13  aromatic  1.392  0.020  1.392
 OZQ  C14  C15  aromatic  1.383  0.020  1.383
 OZQ  C13  C12  aromatic  1.396  0.020  1.396
 OZQ  C15  C16  aromatic  1.388  0.020  1.388
 OZQ  C12  C17  aromatic  1.386  0.020  1.386
 OZQ  O19  S18  double    1.454  0.020  1.454
 OZQ  C16  C17  aromatic  1.403  0.020  1.403
 OZQ  C16  S18  single    1.778  0.020  1.778
 OZQ  C17  C21  single    1.501  0.020  1.501
 OZQ  S18  O20  double    1.453  0.020  1.453
 OZQ  S18  N7   single    1.639  0.020  1.639
 OZQ  C11  C10  single    1.525  0.020  1.525
 OZQ  C10  C2   single    1.506  0.020  1.506
 OZQ  N7   C1   single    1.424  0.020  1.424
 OZQ  C2   C3   aromatic  1.395  0.020  1.395
 OZQ  C2   C1   aromatic  1.400  0.020  1.400
 OZQ  C3   C4   aromatic  1.383  0.020  1.383
 OZQ  C1   C6   aromatic  1.404  0.020  1.404
 OZQ  C4   C5   aromatic  1.387  0.020  1.387
 OZQ  C6   C5   aromatic  1.389  0.020  1.389
 OZQ  C6   C8   single    1.505  0.020  1.505
 OZQ  C8   C9   single    1.529  0.020  1.529
 OZQ  C3   H1   single    0.930  0.020  1.080
 OZQ  C11  H2   single    0.970  0.020  1.090
 OZQ  C11  H3   single    0.970  0.020  1.090
 OZQ  C11  H4   single    0.970  0.020  1.090
 OZQ  C12  H5   single    0.930  0.020  1.080
 OZQ  C14  H6   single    0.930  0.020  1.080
 OZQ  C15  H7   single    0.930  0.020  1.080
 OZQ  C21  H8   single    0.970  0.020  1.090
 OZQ  C21  H9   single    0.970  0.020  1.090
 OZQ  C21  H10  single    0.970  0.020  1.090
 OZQ  C23  H11  single    0.930  0.020  1.080
 OZQ  C25  H12  single    0.930  0.020  1.080
 OZQ  C4   H13  single    0.930  0.020  1.080
 OZQ  C5   H14  single    0.930  0.020  1.080
 OZQ  N7   H15  single    0.860  0.020  1.020
 OZQ  C8   H16  single    0.970  0.020  1.090
 OZQ  C8   H17  single    0.970  0.020  1.090
 OZQ  C9   H18  single    0.970  0.020  1.090
 OZQ  C9   H19  single    0.970  0.020  1.090
 OZQ  C9   H20  single    0.970  0.020  1.090
 OZQ  C10  H21  single    0.970  0.020  1.090
 OZQ  C10  H22  single    0.970  0.020  1.090
 OZQ  O29  H23  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
 OZQ  N7   C1   C6   118.25  3.000
 OZQ  C6   C1   C2   121.36  3.000
 OZQ  N7   C1   C2   120.33  3.000
 OZQ  C10  C2   C3   118.47  3.000
 OZQ  C3   C2   C1   118.18  3.000
 OZQ  C10  C2   C1   123.31  3.000
 OZQ  H1   C3   C4   119.67  3.000
 OZQ  H1   C3   C2   119.21  3.000
 OZQ  C4   C3   C2   121.12  3.000
 OZQ  H4   C11  H3   107.86  3.000
 OZQ  H4   C11  H2   107.77  3.000
 OZQ  H3   C11  H2   107.63  3.000
 OZQ  H4   C11  C10  111.27  3.000
 OZQ  H3   C11  C10  111.72  3.000
 OZQ  H2   C11  C10  110.42  3.000
 OZQ  H5   C12  C17  117.87  3.000
 OZQ  H5   C12  C13  119.51  3.000
 OZQ  C17  C12  C13  122.62  3.000
 OZQ  C22  C13  C14  121.66  3.000
 OZQ  C14  C13  C12  118.80  3.000
 OZQ  C22  C13  C12  119.54  3.000
 OZQ  H6   C14  C15  118.75  3.000
 OZQ  H6   C14  C13  121.46  3.000
 OZQ  C15  C14  C13  119.79  3.000
 OZQ  H7   C15  C16  120.56  3.000
 OZQ  H7   C15  C14  118.88  3.000
 OZQ  C16  C15  C14  120.56  3.000
 OZQ  S18  C16  C17  121.65  3.000
 OZQ  S18  C16  C15  117.30  3.000
 OZQ  C17  C16  C15  121.05  3.000
 OZQ  C21  C17  C16  124.14  3.000
 OZQ  C21  C17  C12  118.69  3.000
 OZQ  C16  C17  C12  117.17  3.000
 OZQ  H10  C21  H9   107.23  3.000
 OZQ  H10  C21  H8   107.90  3.000
 OZQ  H9   C21  H8   107.30  3.000
 OZQ  H10  C21  C17  110.09  3.000
 OZQ  H9   C21  C17  112.57  3.000
 OZQ  H8   C21  C17  111.53  3.000
 OZQ  O26  C22  C23  109.33  3.000
 OZQ  C23  C22  C13  133.08  3.000
 OZQ  O26  C22  C13  117.58  3.000
 OZQ  H11  C23  C24  127.11  3.000
 OZQ  H11  C23  C22  126.79  3.000
 OZQ  C24  C23  C22  106.10  3.000
 OZQ  C27  C24  C25  124.38  3.000
 OZQ  C27  C24  C23  129.47  3.000
 OZQ  C25  C24  C23  106.15  3.000
 OZQ  H12  C25  O26  117.27  3.000
 OZQ  H12  C25  C24  132.73  3.000
 OZQ  O26  C25  C24  110.00  3.000
 OZQ  O29  C27  O28  124.04  3.000
 OZQ  O29  C27  C24  112.16  3.000
 OZQ  O28  C27  C24  123.80  3.000
 OZQ  H13  C4   C5   119.99  3.000
 OZQ  H13  C4   C3   120.09  3.000
 OZQ  C5   C4   C3   119.90  3.000
 OZQ  H14  C5   C6   119.22  3.000
 OZQ  H14  C5   C4   119.88  3.000
 OZQ  C6   C5   C4   120.90  3.000
 OZQ  C8   C6   C5   118.95  3.000
 OZQ  C8   C6   C1   122.40  3.000
 OZQ  C5   C6   C1   118.45  3.000
 OZQ  H15  N7   S18  115.92  3.000
 OZQ  H15  N7   C1   120.18  3.000
 OZQ  S18  N7   C1   123.88  3.000
 OZQ  H17  C8   H16  106.43  3.000
 OZQ  H17  C8   C9   109.05  3.000
 OZQ  H16  C8   C9   109.43  3.000
 OZQ  H17  C8   C6   108.66  3.000
 OZQ  H16  C8   C6   111.75  3.000
 OZQ  C9   C8   C6   111.36  3.000
 OZQ  H20  C9   H19  107.76  3.000
 OZQ  H20  C9   H18  107.74  3.000
 OZQ  H19  C9   H18  107.86  3.000
 OZQ  H20  C9   C8   111.44  3.000
 OZQ  H19  C9   C8   111.15  3.000
 OZQ  H18  C9   C8   110.73  3.000
 OZQ  H22  C10  H21  105.78  3.000
 OZQ  H22  C10  C11  109.43  3.000
 OZQ  H21  C10  C11  109.03  3.000
 OZQ  H22  C10  C2   110.54  3.000
 OZQ  H21  C10  C2   108.05  3.000
 OZQ  C11  C10  C2   113.68  3.000
 OZQ  O20  S18  O19  119.77  3.000
 OZQ  O20  S18  N7   106.14  3.000
 OZQ  O19  S18  N7   107.79  3.000
 OZQ  N7   S18  C16  107.74  3.000
 OZQ  O20  S18  C16  108.39  3.000
 OZQ  O19  S18  C16  106.52  3.000
 OZQ  C25  O26  C22  108.42  3.000
 OZQ  H23  O29  C27  110.07  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
 OZQ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 OZQ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 OZQ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 OZQ  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 OZQ  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 OZQ  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 OZQ  CONST_07  O26  C22  C13  C12   180.00   0.0  0
 OZQ  CONST_08  C23  C22  C13  C12     0.00   0.0  0
 OZQ  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 OZQ  CONST_10  C15  C16  C17  C12     0.00   0.0  0
 OZQ  CONST_11  C25  O26  C22  C13   180.00   0.0  0
 OZQ  CONST_12  C24  C23  C22  C13   180.00   0.0  0
 OZQ  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 OZQ  CONST_14  C16  C17  C12  C13     0.00   0.0  0
 OZQ  CONST_15  O26  C22  C13  C14     0.00   0.0  0
 OZQ  CONST_16  C23  C22  C13  C14   180.00   0.0  0
 OZQ  CONST_17  C17  C12  C13  C14     0.00   0.0  0
 OZQ  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 OZQ  CONST_19  C22  C13  C14  C15   180.00   0.0  0
 OZQ  CONST_20  C22  C13  C12  C17   180.00   0.0  0
 OZQ  CONST_21  C24  C25  O26  C22     0.00   0.0  0
 OZQ  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 OZQ  CONST_23  O26  C25  C24  C23     0.00   0.0  0
 OZQ  CONST_24  C25  O26  C22  C23     0.00   0.0  0
 OZQ  CONST_25  O26  C22  C23  C24     0.00   0.0  0
 OZQ  CONST_26  C8   C6   C1   C2    180.00   0.0  0
 OZQ  CONST_27  N7   C1   C2   C3    180.00   0.0  0
 OZQ  CONST_28  S18  C16  C17  C12   180.00   0.0  0
 OZQ  CONST_29  C21  C17  C12  C13   180.00   0.0  0
 OZQ  CONST_30  S18  C16  C15  C14   180.00   0.0  0
 OZQ  CONST_31  C21  C17  C16  C15   180.00   0.0  0
 OZQ  CONST_32  C27  C24  C23  C22   180.00   0.0  0
 OZQ  CONST_33  O26  C25  C24  C27   180.00   0.0  0
 OZQ  CONST_34  C10  C2   C3   C4    180.00   0.0  0
 OZQ  CONST_35  C8   C6   C5   C4    180.00   0.0  0
 OZQ  CONST_36  N7   C1   C6   C5    180.00   0.0  0
 OZQ  CONST_37  C10  C2   C1   C6    180.00   0.0  0
 OZQ  CONST_38  H1   C3   C2   C1    180.00   0.0  0
 OZQ  CONST_39  H14  C5   C6   C1    180.00   0.0  0
 OZQ  CONST_40  H13  C4   C3   C2    180.00   0.0  0
 OZQ  CONST_41  H6   C14  C13  C12   180.00   0.0  0
 OZQ  CONST_42  H11  C23  C22  C13     0.00   0.0  0
 OZQ  CONST_43  H7   C15  C14  C13   180.00   0.0  0
 OZQ  CONST_44  H5   C12  C13  C14   180.00   0.0  0
 OZQ  CONST_45  H12  C25  O26  C22   180.00   0.0  0
 OZQ  CONST_49  H23  O29  C27  C24   180.00   0.0  0
 OZQ  Var_01    C16  S18  N7   C1    -83.24  30.0  2
 OZQ  Var_02    C11  C10  C2   C1   -122.01  30.0  1
 OZQ  Var_03    C9   C8   C6   C1    -79.12  30.0  2
 OZQ  Var_04    O19  S18  C16  C15    -1.88  30.0  2
 OZQ  Var_05    O28  C27  C24  C23   179.95  30.0  2
 OZQ  Var_06    H8   C21  C17  C12   113.17  30.0  2
 OZQ  Var_07    H2   C11  C10  C2    176.51  30.0  3
 OZQ  Var_08    H18  C9   C8   C6   -177.42  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
 OZQ  plan-1  C13  0.020
 OZQ  plan-1  C22  0.020
 OZQ  plan-1  C23  0.020
 OZQ  plan-1  C24  0.020
 OZQ  plan-1  C25  0.020
 OZQ  plan-1  C27  0.020
 OZQ  plan-1  O26  0.020
 OZQ  plan-1  H11  0.020
 OZQ  plan-1  H12  0.020
 OZQ  plan-2  C1   0.020
 OZQ  plan-2  C2   0.020
 OZQ  plan-2  C3   0.020
 OZQ  plan-2  C4   0.020
 OZQ  plan-2  C5   0.020
 OZQ  plan-2  C6   0.020
 OZQ  plan-2  N7   0.020
 OZQ  plan-2  C8   0.020
 OZQ  plan-2  C10  0.020
 OZQ  plan-2  H1   0.020
 OZQ  plan-2  H13  0.020
 OZQ  plan-2  H14  0.020
 OZQ  plan-3  C12  0.020
 OZQ  plan-3  C13  0.020
 OZQ  plan-3  C14  0.020
 OZQ  plan-3  C15  0.020
 OZQ  plan-3  C16  0.020
 OZQ  plan-3  C17  0.020
 OZQ  plan-3  C21  0.020
 OZQ  plan-3  C22  0.020
 OZQ  plan-3  S18  0.020
 OZQ  plan-3  H6   0.020
 OZQ  plan-3  H7   0.020
 OZQ  plan-3  H5   0.020
 OZQ  plan-4  C1   0.020
 OZQ  plan-4  N7   0.020
 OZQ  plan-4  S18  0.020
 OZQ  plan-4  H15  0.020
 OZQ  plan-5  C24  0.020
 OZQ  plan-5  C27  0.020
 OZQ  plan-5  O28  0.020
 OZQ  plan-5  O29  0.020
 OZQ  plan-5  H23  0.020

