# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:36:59 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
#
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
 RCX  RCX  3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one  ligand  36  22  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RCX
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
 RCX  C1   C  CR5   0  -0.103   2.5336  -0.4977   0.0116
 RCX  C2   C  CR5   0   0.059   1.4760  -1.3192  -0.0539
 RCX  C3   C  CH2   0  -0.188   1.9676  -2.7283  -0.1444
 RCX  C4   C  CR5   0   0.563   3.7474  -1.3374  -0.0069
 RCX  O5   O  O     0  -0.446   3.3799  -2.6236  -0.0974
 RCX  O6   O  O     0  -0.423   4.9008  -1.0050   0.0377
 RCX  C7   C  CR6   0   0.023   2.5920   0.9660   0.0331
 RCX  C8   C  CR16  0  -0.294   3.3824   1.6340   0.9678
 RCX  C9   C  CR16  0  -0.241   3.4249   3.0208   0.9836
 RCX  C10  C  CR16  0  -0.259   2.6895   3.7539   0.0617
 RCX  C11  C  CR16  0  -0.238   1.9077   3.0941  -0.8784
 RCX  C12  C  CR16  0  -0.293   1.8599   1.7089  -0.8936
 RCX  C13  C  CR6   0   0.053   0.0495  -1.0020  -0.0151
 RCX  C14  C  CR16  0  -0.281  -0.4346  -0.0090   0.8399
 RCX  C15  C  CR16  0  -0.207  -1.7865   0.2743   0.8910
 RCX  C16  C  CR6   0  -0.211  -2.6567  -0.4294   0.0677
 RCX  C17  C  CR16  0  -0.214  -2.2003  -1.4233  -0.7832
 RCX  C18  C  CR16  0  -0.295  -0.8461  -1.7134  -0.8126
 RCX  S19  S  S     0   1.216  -4.3919  -0.0498   0.1127
 RCX  O20  O  OS    0  -0.665  -5.1165  -1.1653  -0.4913
 RCX  O21  O  OS    0  -0.666  -4.7362   0.3609   1.4717
 RCX  C22  C  CH3   0  -0.791  -4.5383   1.3637  -0.9546
 RCX  H2   H  HCH2  0   0.285   1.6145  -3.3379   0.6906
 RCX  H3   H  HCR6  0   0.255   3.9495   1.0734   1.6994
 RCX  H4   H  HCR6  0   0.261   4.0336   3.5301   1.7192
 RCX  H5   H  HCR6  0   0.261   2.7282   4.8354   0.0733
 RCX  H6   H  HCR6  0   0.261   1.3392   3.6587  -1.6057
 RCX  H7   H  HCR6  0   0.257   1.2604   1.1993  -1.6376
 RCX  H8   H  HCR6  0   0.278   0.2445   0.5303   1.4860
 RCX  H9   H  HCR6  0   0.292  -2.1507   1.0337   1.5699
 RCX  H10  H  HCR6  0   0.292  -2.8819  -1.9727  -1.4174
 RCX  H11  H  HCR6  0   0.273  -0.4919  -2.4894  -1.4780
 RCX  H12  H  HCH3  0   0.298  -4.1992   1.1000  -1.9535
 RCX  H13  H  HCH3  0   0.314  -5.5911   1.6437  -0.9775
 RCX  H14  H  HCH3  0   0.297  -3.9444   2.1826  -0.5551
 RCX  H1   H  HCH2  0   0.277   1.6738  -3.2192  -1.0758

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
 RCX  O5   C4   single    1.341  0.020  1.341
 RCX  O5   C3   single    1.417  0.020  1.417
 RCX  O6   C4   double    1.201  0.020  1.201
 RCX  C4   C1   single    1.476  0.020  1.476
 RCX  C3   C2   single    1.495  0.020  1.495
 RCX  C1   C2   double    1.341  0.020  1.341
 RCX  C1   C7   single    1.465  0.020  1.465
 RCX  C2   C13  single    1.462  0.020  1.462
 RCX  C12  C7   aromatic  1.395  0.020  1.395
 RCX  C12  C11  aromatic  1.386  0.020  1.386
 RCX  C13  C18  aromatic  1.394  0.020  1.394
 RCX  C13  C14  aromatic  1.397  0.020  1.397
 RCX  C7   C8   aromatic  1.395  0.020  1.395
 RCX  C18  C17  aromatic  1.385  0.020  1.385
 RCX  C11  C10  aromatic  1.389  0.020  1.389
 RCX  C14  C15  aromatic  1.382  0.020  1.382
 RCX  C17  C16  aromatic  1.386  0.020  1.386
 RCX  C8   C9   aromatic  1.388  0.020  1.388
 RCX  C15  C16  aromatic  1.389  0.020  1.389
 RCX  C16  S19  single    1.777  0.020  1.777
 RCX  C10  C9   aromatic  1.389  0.020  1.389
 RCX  O20  S19  double    1.461  0.020  1.461
 RCX  S19  O21  double    1.461  0.020  1.461
 RCX  S19  C22  single    1.777  0.020  1.777
 RCX  C3   H2   single    0.970  0.020  1.090
 RCX  C8   H3   single    0.930  0.020  1.080
 RCX  C9   H4   single    0.930  0.020  1.080
 RCX  C10  H5   single    0.930  0.020  1.080
 RCX  C11  H6   single    0.930  0.020  1.080
 RCX  C12  H7   single    0.930  0.020  1.080
 RCX  C14  H8   single    0.930  0.020  1.080
 RCX  C15  H9   single    0.930  0.020  1.080
 RCX  C17  H10  single    0.930  0.020  1.080
 RCX  C18  H11  single    0.930  0.020  1.080
 RCX  C22  H12  single    0.970  0.020  1.090
 RCX  C22  H13  single    0.970  0.020  1.090
 RCX  C22  H14  single    0.970  0.020  1.090
 RCX  C3   H1   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
 RCX  C7   C1   C4   122.40  3.000
 RCX  C7   C1   C2   130.12  3.000
 RCX  C4   C1   C2   107.42  3.000
 RCX  C13  C2   C3   121.80  3.000
 RCX  C13  C2   C1   129.45  3.000
 RCX  C3   C2   C1   108.73  3.000
 RCX  H1   C3   H2   108.29  3.000
 RCX  H1   C3   O5   109.23  3.000
 RCX  H2   C3   O5   109.76  3.000
 RCX  H1   C3   C2   112.73  3.000
 RCX  H2   C3   C2   111.93  3.000
 RCX  O5   C3   C2   104.84  3.000
 RCX  O6   C4   O5   122.09  3.000
 RCX  O6   C4   C1   129.17  3.000
 RCX  O5   C4   C1   108.73  3.000
 RCX  C4   O5   C3   110.27  3.000
 RCX  C12  C7   C8   119.17  3.000
 RCX  C8   C7   C1   120.73  3.000
 RCX  C12  C7   C1   120.09  3.000
 RCX  H3   C8   C9   119.61  3.000
 RCX  H3   C8   C7   120.13  3.000
 RCX  C9   C8   C7   120.25  3.000
 RCX  H4   C9   C10  120.05  3.000
 RCX  H4   C9   C8   119.69  3.000
 RCX  C10  C9   C8   120.25  3.000
 RCX  H5   C10  C11  120.13  3.000
 RCX  H5   C10  C9   120.09  3.000
 RCX  C11  C10  C9   119.77  3.000
 RCX  H6   C11  C12  119.73  3.000
 RCX  H6   C11  C10  120.17  3.000
 RCX  C12  C11  C10  120.10  3.000
 RCX  H7   C12  C11  119.80  3.000
 RCX  H7   C12  C7   119.75  3.000
 RCX  C11  C12  C7   120.45  3.000
 RCX  C18  C13  C14  119.35  3.000
 RCX  C14  C13  C2   120.57  3.000
 RCX  C18  C13  C2   120.06  3.000
 RCX  H8   C14  C15  119.33  3.000
 RCX  H8   C14  C13  120.17  3.000
 RCX  C15  C14  C13  120.48  3.000
 RCX  H9   C15  C16  121.11  3.000
 RCX  H9   C15  C14  119.76  3.000
 RCX  C16  C15  C14  119.13  3.000
 RCX  S19  C16  C17  119.37  3.000
 RCX  S19  C16  C15  119.24  3.000
 RCX  C17  C16  C15  121.39  3.000
 RCX  H10  C17  C18  119.83  3.000
 RCX  H10  C17  C16  121.14  3.000
 RCX  C18  C17  C16  119.03  3.000
 RCX  H11  C18  C17  118.91  3.000
 RCX  H11  C18  C13  120.49  3.000
 RCX  C17  C18  C13  120.59  3.000
 RCX  C22  S19  O21  108.40  3.000
 RCX  C22  S19  O20  108.55  3.000
 RCX  O21  S19  O20  118.84  3.000
 RCX  C22  S19  C16  103.60  3.000
 RCX  O21  S19  C16  108.29  3.000
 RCX  O20  S19  C16  108.10  3.000
 RCX  H14  C22  H13  109.99  3.000
 RCX  H14  C22  H12  110.47  3.000
 RCX  H13  C22  H12  110.14  3.000
 RCX  H14  C22  S19  109.47  3.000
 RCX  H13  C22  S19  107.26  3.000
 RCX  H12  C22  S19  109.46  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
 RCX  CONST_01  C10  C11  C12  C7      0.00   0.0  0
 RCX  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 RCX  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 RCX  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 RCX  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 RCX  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 RCX  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 RCX  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 RCX  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 RCX  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 RCX  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 RCX  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 RCX  CONST_13  C11  C12  C7   C1    180.00   0.0  0
 RCX  CONST_14  C9   C8   C7   C1    180.00   0.0  0
 RCX  CONST_15  C17  C18  C13  C2    180.00   0.0  0
 RCX  CONST_16  C15  C14  C13  C2    180.00   0.0  0
 RCX  CONST_17  S19  C16  C15  C14   180.00   0.0  0
 RCX  CONST_18  S19  C16  C17  C18   180.00   0.0  0
 RCX  CONST_19  H7   C12  C7   C1      0.00   0.0  0
 RCX  CONST_20  H3   C8   C7   C1      0.00   0.0  0
 RCX  CONST_21  H11  C18  C13  C2      0.00   0.0  0
 RCX  CONST_22  H8   C14  C13  C2      0.00   0.0  0
 RCX  CONST_23  H6   C11  C12  C7    180.00   0.0  0
 RCX  CONST_24  H4   C9   C8   C7    180.00   0.0  0
 RCX  CONST_25  H5   C10  C9   C8    180.00   0.0  0
 RCX  CONST_26  H10  C17  C18  C13   180.00   0.0  0
 RCX  CONST_27  H9   C15  C14  C13   180.00   0.0  0
 RCX  Var_01    O5   C3   C2   C1      1.11  30.0  1
 RCX  Var_02    C18  C13  C2   C1    142.32  30.0  2
 RCX  Var_03    O5   C4   C1   C2      0.68  30.0  1
 RCX  Var_04    C12  C7   C1   C2    -47.96  30.0  2
 RCX  Var_05    C4   C1   C2   C3     -1.08  30.0  1
 RCX  Var_06    O20  S19  C16  C15  -162.41  30.0  2
 RCX  Var_07    H12  C22  S19  C16    60.02  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
 RCX  plan-1  C1   0.020
 RCX  plan-1  C7   0.020
 RCX  plan-1  C8   0.020
 RCX  plan-1  C9   0.020
 RCX  plan-1  C10  0.020
 RCX  plan-1  C11  0.020
 RCX  plan-1  C12  0.020
 RCX  plan-1  H3   0.020
 RCX  plan-1  H4   0.020
 RCX  plan-1  H5   0.020
 RCX  plan-1  H6   0.020
 RCX  plan-1  H7   0.020
 RCX  plan-2  C1   0.020
 RCX  plan-2  C4   0.020
 RCX  plan-2  O5   0.020
 RCX  plan-2  O6   0.020
 RCX  plan-3  C2   0.020
 RCX  plan-3  C13  0.020
 RCX  plan-3  C14  0.020
 RCX  plan-3  C15  0.020
 RCX  plan-3  C16  0.020
 RCX  plan-3  C17  0.020
 RCX  plan-3  C18  0.020
 RCX  plan-3  S19  0.020
 RCX  plan-3  H8   0.020
 RCX  plan-3  H9   0.020
 RCX  plan-3  H10  0.020
 RCX  plan-3  H11  0.020

