# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:24:12 2022
#   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  51  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.148  -26.9036  -17.2753  20.0419
 OZQ  C2   C  CR6    0   0.165  -25.7303  -16.5085  20.0018
 OZQ  C3   C  CR16   0  -0.343  -24.5135  -17.1763  19.8680
 OZQ  C11  C  CH3    0  -0.662  -24.9465  -14.2651  19.0865
 OZQ  C12  C  CR16   0  -0.377  -27.8786  -12.7023  17.4792
 OZQ  C13  C  CR6    0   0.044  -27.2052  -13.0474  16.3048
 OZQ  C14  C  CR16   0  -0.304  -27.1261  -14.3950  15.9568
 OZQ  C15  C  CR16   0  -0.211  -27.7052  -15.3509  16.7692
 OZQ  C16  C  CR6    0  -0.283  -28.3754  -14.9870  17.9323
 OZQ  C17  C  CR6    0   0.179  -28.4747  -13.6389  18.3113
 OZQ  C21  C  CH3    0  -0.739  -29.1856  -13.1434  19.5383
 OZQ  C22  C  CR5    0   0.406  -26.5982  -12.0121  15.4932
 OZQ  C23  C  CR15   0  -0.426  -26.4906  -10.6630  15.6383
 OZQ  C24  C  CR5    0  -0.147  -25.7644  -10.1807  14.5119
 OZQ  C25  C  CR15   0  -0.005  -25.4879  -11.2825  13.7659
 OZQ  C27  C  C      0   0.357  -25.3852   -8.7544  14.2102
 OZQ  C4   C  CR16   0  -0.212  -24.4589  -18.5547  19.7709
 OZQ  C5   C  CR16   0  -0.344  -25.6254  -19.2986  19.8557
 OZQ  C6   C  CR6    0   0.142  -26.8587  -18.6779  20.0148
 OZQ  N7   N  NC1    0  -0.834  -28.1804  -16.6564  20.1805
 OZQ  C8   C  CH2    0  -0.494  -28.0662  -19.5338  20.2865
 OZQ  C9   C  CH3    0  -0.655  -28.2984  -19.6858  21.7895
 OZQ  C10  C  CH2    0  -0.509  -25.7137  -15.0098  20.1738
 OZQ  S18  S  S      0   1.367  -29.1202  -16.3087  18.8612
 OZQ  O19  O  OS     0  -0.640  -29.0801  -17.4773  17.9980
 OZQ  O20  O  OS     0  -0.649  -30.3940  -15.8565  19.3925
 OZQ  O26  O  O      0  -0.420  -25.9853  -12.3889  14.3454
 OZQ  O28  O  O      0  -0.592  -24.7266   -8.5683  13.1695
 OZQ  O29  O  OC    -1  -0.589  -25.7722   -7.9044  15.0342
 OZQ  H1   H  HCR6   0   0.251  -23.5939  -16.6047  19.8440
 OZQ  H2   H  HCH3   0   0.232  -24.9963  -13.1902  19.2595
 OZQ  H3   H  HCH3   0   0.229  -23.8932  -14.5444  19.0640
 OZQ  H4   H  HCH3   0   0.236  -25.3676  -14.4649  18.1022
 OZQ  H7   H  HCR6   0   0.283  -27.6320  -16.3900  16.4832
 OZQ  H8   H  HCH3   0   0.266  -30.2639  -13.2639  19.4497
 OZQ  H9   H  HCH3   0   0.248  -28.8770  -13.6601  20.4468
 OZQ  H10  H  HCH3   0   0.256  -28.9777  -12.0855  19.6833
 OZQ  H11  H  HCR5   0   0.258  -26.8757  -10.0695  16.4519
 OZQ  H12  H  HCR5   0   0.277  -24.9651  -11.4225  12.8334
 OZQ  H13  H  HCR6   0   0.253  -23.5045  -19.0523  19.6546
 OZQ  H14  H  HCR6   0   0.247  -25.5791  -20.3807  19.8223
 OZQ  H15  H  HNC1   0   0.422  -28.3127  -16.0179  20.9565
 OZQ  H16  H  HCH2   0   0.243  -28.9614  -19.1314  19.8209
 OZQ  H17  H  HCH2   0   0.238  -27.9050  -20.5200  19.8462
 OZQ  H18  H  HCH3   0   0.230  -29.1630  -20.3210  21.9850
 OZQ  H19  H  HCH3   0   0.223  -27.4345  -20.1364  22.2794
 OZQ  H20  H  HCH3   0   0.225  -28.4809  -18.7186  22.2591
 OZQ  H21  H  HCH2   0   0.254  -25.2640  -14.7879  21.1462
 OZQ  H22  H  HCH2   0   0.233  -26.7248  -14.6118  20.2227
 OZQ  H5   H  HCR6   0   0.259  -27.9477  -11.6593  17.7622
 OZQ  H6   H  HCR6   0   0.263  -26.6125  -14.7132  15.0602

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  deloc     1.246  0.020  1.246
 OZQ  C25  O26  aromatic  1.344  0.020  1.344
 OZQ  C25  C24  aromatic  1.359  0.020  1.359
 OZQ  C27  C24  single    1.506  0.020  1.506
 OZQ  C27  O29  deloc     1.246  0.020  1.246
 OZQ  O26  C22  aromatic  1.355  0.020  1.355
 OZQ  C24  C23  aromatic  1.424  0.020  1.424
 OZQ  C22  C23  aromatic  1.361  0.020  1.361
 OZQ  C22  C13  single    1.449  0.020  1.449
 OZQ  C14  C13  aromatic  1.394  0.020  1.394
 OZQ  C14  C15  aromatic  1.382  0.020  1.382
 OZQ  C13  C12  aromatic  1.397  0.020  1.397
 OZQ  C15  C16  aromatic  1.391  0.020  1.391
 OZQ  C12  C17  aromatic  1.387  0.020  1.387
 OZQ  O19  S18  double    1.453  0.020  1.453
 OZQ  C16  C17  aromatic  1.404  0.020  1.404
 OZQ  C16  S18  single    1.779  0.020  1.779
 OZQ  C17  C21  single    1.502  0.020  1.502
 OZQ  S18  O20  double    1.452  0.020  1.452
 OZQ  S18  N7   single    1.657  0.020  1.657
 OZQ  C11  C10  single    1.525  0.020  1.525
 OZQ  C10  C2   single    1.509  0.020  1.509
 OZQ  N7   C1   single    1.426  0.020  1.426
 OZQ  C2   C3   aromatic  1.394  0.020  1.394
 OZQ  C2   C1   aromatic  1.402  0.020  1.402
 OZQ  C3   C4   aromatic  1.383  0.020  1.383
 OZQ  C1   C6   aromatic  1.404  0.020  1.404
 OZQ  C4   C5   aromatic  1.386  0.020  1.386
 OZQ  C6   C5   aromatic  1.390  0.020  1.390
 OZQ  C6   C8   single    1.505  0.020  1.505
 OZQ  C8   C9   single    1.528  0.020  1.528
 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    0.890  0.020  1.040
 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

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   117.67  3.000
 OZQ  C6   C1   C2   121.27  3.000
 OZQ  N7   C1   C2   120.99  3.000
 OZQ  C10  C2   C3   118.49  3.000
 OZQ  C3   C2   C1   118.10  3.000
 OZQ  C10  C2   C1   123.31  3.000
 OZQ  H1   C3   C4   119.40  3.000
 OZQ  H1   C3   C2   119.36  3.000
 OZQ  C4   C3   C2   121.23  3.000
 OZQ  H4   C11  H3   107.93  3.000
 OZQ  H4   C11  H2   107.86  3.000
 OZQ  H3   C11  H2   107.47  3.000
 OZQ  H4   C11  C10  111.12  3.000
 OZQ  H3   C11  C10  112.07  3.000
 OZQ  H2   C11  C10  110.21  3.000
 OZQ  H5   C12  C17  117.77  3.000
 OZQ  H5   C12  C13  119.24  3.000
 OZQ  C17  C12  C13  122.99  3.000
 OZQ  C22  C13  C14  121.81  3.000
 OZQ  C14  C13  C12  118.42  3.000
 OZQ  C22  C13  C12  119.76  3.000
 OZQ  H6   C14  C15  118.89  3.000
 OZQ  H6   C14  C13  121.23  3.000
 OZQ  C15  C14  C13  119.88  3.000
 OZQ  H7   C15  C16  120.38  3.000
 OZQ  H7   C15  C14  118.77  3.000
 OZQ  C16  C15  C14  120.84  3.000
 OZQ  S18  C16  C17  122.88  3.000
 OZQ  S18  C16  C15  116.36  3.000
 OZQ  C17  C16  C15  120.74  3.000
 OZQ  C21  C17  C16  124.80  3.000
 OZQ  C21  C17  C12  118.07  3.000
 OZQ  C16  C17  C12  117.13  3.000
 OZQ  H10  C21  H9   107.21  3.000
 OZQ  H10  C21  H8   107.92  3.000
 OZQ  H9   C21  H8   107.21  3.000
 OZQ  H10  C21  C17  109.83  3.000
 OZQ  H9   C21  C17  112.99  3.000
 OZQ  H8   C21  C17  111.45  3.000
 OZQ  O26  C22  C23  109.28  3.000
 OZQ  C23  C22  C13  132.98  3.000
 OZQ  O26  C22  C13  117.74  3.000
 OZQ  H11  C23  C24  126.34  3.000
 OZQ  H11  C23  C22  126.71  3.000
 OZQ  C24  C23  C22  106.96  3.000
 OZQ  C27  C24  C25  127.33  3.000
 OZQ  C27  C24  C23  127.40  3.000
 OZQ  C25  C24  C23  105.27  3.000
 OZQ  H12  C25  O26  116.44  3.000
 OZQ  H12  C25  C24  132.75  3.000
 OZQ  O26  C25  C24  110.81  3.000
 OZQ  O29  C27  O28  127.96  3.000
 OZQ  O29  C27  C24  115.82  3.000
 OZQ  O28  C27  C24  116.23  3.000
 OZQ  H13  C4   C5   120.12  3.000
 OZQ  H13  C4   C3   120.03  3.000
 OZQ  C5   C4   C3   119.83  3.000
 OZQ  H14  C5   C6   119.17  3.000
 OZQ  H14  C5   C4   119.87  3.000
 OZQ  C6   C5   C4   120.94  3.000
 OZQ  C8   C6   C5   118.61  3.000
 OZQ  C8   C6   C1   122.62  3.000
 OZQ  C5   C6   C1   118.48  3.000
 OZQ  H15  N7   S18  113.79  3.000
 OZQ  H15  N7   C1   117.69  3.000
 OZQ  S18  N7   C1   121.45  3.000
 OZQ  H17  C8   H16  106.46  3.000
 OZQ  H17  C8   C9   109.21  3.000
 OZQ  H16  C8   C9   109.46  3.000
 OZQ  H17  C8   C6   108.81  3.000
 OZQ  H16  C8   C6   111.91  3.000
 OZQ  C9   C8   C6   110.86  3.000
 OZQ  H20  C9   H19  107.79  3.000
 OZQ  H20  C9   H18  107.86  3.000
 OZQ  H19  C9   H18  107.87  3.000
 OZQ  H20  C9   C8   111.14  3.000
 OZQ  H19  C9   C8   111.26  3.000
 OZQ  H18  C9   C8   110.77  3.000
 OZQ  H22  C10  H21  105.54  3.000
 OZQ  H22  C10  C11  108.73  3.000
 OZQ  H21  C10  C11  109.14  3.000
 OZQ  H22  C10  C2   111.00  3.000
 OZQ  H21  C10  C2   107.89  3.000
 OZQ  C11  C10  C2   114.16  3.000
 OZQ  O20  S18  O19  119.46  3.000
 OZQ  O20  S18  N7   105.76  3.000
 OZQ  O19  S18  N7   106.77  3.000
 OZQ  N7   S18  C16  109.53  3.000
 OZQ  O20  S18  C16  109.08  3.000
 OZQ  O19  S18  C16  106.01  3.000
 OZQ  C25  O26  C22  107.68  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  Var_01    C16  S18  N7   C1    -69.80  30.0  2
 OZQ  Var_02    C11  C10  C2   C1   -129.37  30.0  1
 OZQ  Var_03    C9   C8   C6   C1    -81.49  30.0  2
 OZQ  Var_04    O19  S18  C16  C15   -11.90  30.0  2
 OZQ  Var_05    O28  C27  C24  C23   178.92  30.0  2
 OZQ  Var_06    H8   C21  C17  C12   109.89  30.0  2
 OZQ  Var_07    H2   C11  C10  C2    178.61  30.0  3
 OZQ  Var_08    H18  C9   C8   C6   -178.97  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  H7   0.020
 OZQ  plan-3  H5   0.020
 OZQ  plan-3  H6   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

