# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:50:02 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=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
 949  949  4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide  ligand  41  25  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_949
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
 949  C15  C  CR16  0  -0.201   2.1213   0.0135   0.8510
 949  C16  C  CR6   0  -0.205   2.8314   0.8685   0.0177
 949  C13  C  CR6   0  -0.018   0.0719   0.9747   0.0280
 949  C17  C  CR16  0  -0.221   2.1864   1.7861  -0.7952
 949  C11  C  CR5   0   0.379  -3.6042   0.6612   0.0974
 949  C10  C  CR5   0   0.058  -3.3522   2.1444  -0.1380
 949  C2   C  CR16  0  -0.466  -1.2623  -2.0874  -0.5965
 949  C1   C  CR6   0   0.549  -1.0818  -3.4465  -0.4436
 949  C6   C  CR16  0  -0.419  -1.6993  -4.1713   0.5577
 949  C5   C  CR16  0  -0.225  -2.5289  -3.4913   1.4381
 949  C4   C  CR16  0  -0.309  -2.7249  -2.1233   1.3157
 949  C3   C  CR6   0   0.047  -2.0849  -1.4090   0.3031
 949  C14  C  CR16  0  -0.271   0.7411   0.0691   0.8528
 949  C8   C  CR5   0   0.474  -1.3909   1.0324   0.0250
 949  C7   C  CR5   0  -0.190  -2.3013   0.0332   0.1710
 949  C18  C  CR16  0  -0.263   0.8014   1.8410  -0.7835
 949  C23  C  CH3   0  -0.649  -3.8857   2.9878   1.0060
 949  O12  O  O     0  -0.410  -4.7036   0.1542   0.1770
 949  O9   O  O     0  -0.458  -1.9131   2.2425  -0.1499
 949  S19  S  S     0   1.366   4.6035   0.7781   0.0168
 949  O21  O  OS    0  -0.661   5.0628   0.4329   1.3534
 949  N22  N  NC2   0  -0.887   4.8428  -0.5668  -0.9069
 949  O20  O  OS    0  -0.646   5.1103   1.9931  -0.6038
 949  H1   H  HCR6  0   0.294   2.6297  -0.6877   1.4988
 949  H2   H  HCR6  0   0.292   2.7435   2.4581  -1.4330
 949  H3   H  HCR6  0   0.276  -0.7728  -1.5631  -1.4076
 949  H4   H  HCR6  0   0.282  -1.5368  -5.2373   0.6478
 949  H5   H  HCR6  0   0.271  -3.0231  -4.0368   2.2307
 949  H6   H  HCR6  0   0.256  -3.3596  -1.6069   2.0230
 949  H7   H  HCR6  0   0.283   0.1877  -0.5826   1.5143
 949  H8   H  HCR6  0   0.280   0.2987   2.5547  -1.4217
 949  H9   H  HCH3  0   0.248  -4.9589   2.4535  -1.5256
 949  H10  H  HCH3  0   0.256  -3.6569   3.6367  -1.6638
 949  H11  H  HCH3  0   0.251  -3.4392   1.9982  -2.3023
 949  H12  H  HCH3  0   0.251  -3.4729   2.6722   1.9644
 949  H13  H  HCH3  0   0.256  -3.6468   4.0402   0.8520
 949  H14  H  HCH3  0   0.249  -4.9695   2.8898   1.0536
 949  H15  H  HNC2  0   0.419   4.7056  -0.3967  -1.8981
 949  H16  H  HNC2  0   0.423   5.7575  -0.9765  -0.7410
 949  C24  C  CH3   0  -0.646  -3.8778   2.5833  -1.4934
 949  F25  F  F     0  -0.315  -0.2809  -4.0897  -1.3089

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
 949  C5   C6   aromatic  1.388  0.020  1.388
 949  C5   C4   aromatic  1.387  0.020  1.387
 949  C6   C1   aromatic  1.382  0.020  1.382
 949  O12  C11  double    1.213  0.020  1.213
 949  C4   C3   aromatic  1.395  0.020  1.395
 949  C1   F25  single    1.343  0.020  1.343
 949  C1   C2   aromatic  1.380  0.020  1.380
 949  C3   C2   aromatic  1.395  0.020  1.395
 949  C3   C7   single    1.464  0.020  1.464
 949  C11  C7   single    1.448  0.020  1.448
 949  C11  C10  single    1.523  0.020  1.523
 949  C23  C10  single    1.518  0.020  1.518
 949  C7   C8   double    1.360  0.020  1.360
 949  C10  C24  single    1.519  0.020  1.519
 949  C10  O9   single    1.442  0.020  1.442
 949  C8   O9   single    1.329  0.020  1.329
 949  C8   C13  single    1.464  0.020  1.464
 949  C13  C14  aromatic  1.396  0.020  1.396
 949  C13  C18  aromatic  1.393  0.020  1.393
 949  C14  C15  aromatic  1.381  0.020  1.381
 949  C18  C17  aromatic  1.386  0.020  1.386
 949  C15  C16  aromatic  1.389  0.020  1.389
 949  C17  C16  aromatic  1.385  0.020  1.385
 949  C16  S19  single    1.774  0.020  1.774
 949  N22  S19  single    1.649  0.020  1.649
 949  S19  O21  double    1.455  0.020  1.455
 949  S19  O20  double    1.455  0.020  1.455
 949  C15  H1   single    0.930  0.020  1.080
 949  C17  H2   single    0.930  0.020  1.080
 949  C2   H3   single    0.930  0.020  1.080
 949  C6   H4   single    0.930  0.020  1.080
 949  C5   H5   single    0.930  0.020  1.080
 949  C4   H6   single    0.930  0.020  1.080
 949  C14  H7   single    0.930  0.020  1.080
 949  C18  H8   single    0.930  0.020  1.080
 949  C24  H9   single    0.970  0.020  1.090
 949  C24  H10  single    0.970  0.020  1.090
 949  C24  H11  single    0.970  0.020  1.090
 949  C23  H12  single    0.970  0.020  1.090
 949  C23  H13  single    0.970  0.020  1.090
 949  C23  H14  single    0.970  0.020  1.090
 949  N22  H15  single    0.890  0.020  1.040
 949  N22  H16  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
 949  H1   C15  C14  119.67  3.000
 949  H1   C15  C16  121.20  3.000
 949  C14  C15  C16  119.13  3.000
 949  S19  C16  C17  119.90  3.000
 949  S19  C16  C15  118.65  3.000
 949  C17  C16  C15  121.45  3.000
 949  C18  C13  C8   119.84  3.000
 949  C18  C13  C14  119.77  3.000
 949  C8   C13  C14  120.39  3.000
 949  H2   C17  C18  119.69  3.000
 949  H2   C17  C16  121.20  3.000
 949  C18  C17  C16  119.11  3.000
 949  O12  C11  C7   129.10  3.000
 949  C7   C11  C10  106.34  3.000
 949  O12  C11  C10  124.55  3.000
 949  O9   C10  C23  108.61  3.000
 949  O9   C10  C24  108.56  3.000
 949  C23  C10  C24  112.98  3.000
 949  O9   C10  C11  103.45  3.000
 949  C24  C10  C11  111.23  3.000
 949  C23  C10  C11  111.50  3.000
 949  H3   C2   C3   120.94  3.000
 949  H3   C2   C1   120.06  3.000
 949  C3   C2   C1   119.00  3.000
 949  F25  C1   C6   118.82  3.000
 949  F25  C1   C2   118.58  3.000
 949  C6   C1   C2   122.59  3.000
 949  H4   C6   C5   121.32  3.000
 949  H4   C6   C1   120.66  3.000
 949  C5   C6   C1   118.02  3.000
 949  H5   C5   C4   119.82  3.000
 949  H5   C5   C6   119.40  3.000
 949  C4   C5   C6   120.78  3.000
 949  H6   C4   C3   119.97  3.000
 949  H6   C4   C5   119.74  3.000
 949  C3   C4   C5   120.28  3.000
 949  C7   C3   C4   120.14  3.000
 949  C7   C3   C2   120.53  3.000
 949  C4   C3   C2   119.32  3.000
 949  H7   C14  C13  120.48  3.000
 949  H7   C14  C15  119.21  3.000
 949  C13  C14  C15  120.29  3.000
 949  O9   C8   C7   114.84  3.000
 949  O9   C8   C13  115.38  3.000
 949  C7   C8   C13  129.78  3.000
 949  C8   C7   C3   129.39  3.000
 949  C8   C7   C11  106.16  3.000
 949  C3   C7   C11  124.38  3.000
 949  H8   C18  C17  119.05  3.000
 949  H8   C18  C13  120.71  3.000
 949  C17  C18  C13  120.23  3.000
 949  H14  C23  H13  108.13  3.000
 949  H14  C23  H12  108.20  3.000
 949  H13  C23  H12  108.71  3.000
 949  H14  C23  C10  109.43  3.000
 949  H13  C23  C10  110.66  3.000
 949  H12  C23  C10  111.62  3.000
 949  C8   O9   C10  109.20  3.000
 949  O20  S19  N22  113.05  3.000
 949  O20  S19  O21  118.68  3.000
 949  N22  S19  O21  105.98  3.000
 949  O20  S19  C16  107.79  3.000
 949  O21  S19  C16  109.08  3.000
 949  N22  S19  C16  100.76  3.000
 949  H16  N22  H15  110.41  3.000
 949  H16  N22  S19  111.60  3.000
 949  H15  N22  S19  113.00  3.000
 949  H11  C24  H10  108.74  3.000
 949  H11  C24  H9   108.26  3.000
 949  H10  C24  H9   108.16  3.000
 949  H11  C24  C10  111.59  3.000
 949  H10  C24  C10  110.41  3.000
 949  H9   C24  C10  109.60  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
 949  CONST_01  C18  C13  C14  C15    0.00   0.0  0
 949  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 949  CONST_03  C13  C14  C15  C16    0.00   0.0  0
 949  CONST_04  C13  C18  C17  C16    0.00   0.0  0
 949  CONST_05  C14  C13  C18  C17    0.00   0.0  0
 949  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 949  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 949  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 949  CONST_09  C4   C5   C6   C1     0.00   0.0  0
 949  CONST_10  C4   C3   C2   C1     0.00   0.0  0
 949  CONST_11  C3   C4   C5   C6     0.00   0.0  0
 949  CONST_12  C3   C2   C1   C6     0.00   0.0  0
 949  CONST_13  C8   C13  C14  C15  180.00   0.0  0
 949  CONST_14  C8   C13  C18  C17  180.00   0.0  0
 949  CONST_15  C7   C3   C2   C1   180.00   0.0  0
 949  CONST_16  C7   C3   C4   C5   180.00   0.0  0
 949  CONST_17  F25  C1   C6   C5   180.00   0.0  0
 949  CONST_18  F25  C1   C2   C3   180.00   0.0  0
 949  CONST_19  S19  C16  C15  C14  180.00   0.0  0
 949  CONST_20  S19  C16  C17  C18  180.00   0.0  0
 949  CONST_21  H2   C17  C16  C15  180.00   0.0  0
 949  CONST_22  H7   C14  C15  C16  180.00   0.0  0
 949  CONST_23  H8   C18  C17  C16  180.00   0.0  0
 949  CONST_24  H1   C15  C14  C13  180.00   0.0  0
 949  CONST_25  H4   C6   C1   C2   180.00   0.0  0
 949  CONST_26  H6   C4   C3   C2   180.00   0.0  0
 949  CONST_27  H5   C5   C6   C1   180.00   0.0  0
 949  CONST_28  H3   C2   C1   C6   180.00   0.0  0
 949  Var_01    C3   C7   C8   C13   -3.67  30.0  1
 949  Var_02    C4   C3   C7   C11  -52.22  30.0  2
 949  Var_03    C7   C8   O9   C10   -0.16  30.0  1
 949  Var_04    O9   C10  C11  C7    -1.20  30.0  1
 949  Var_05    C23  C10  O9   C8   119.42  30.0  1
 949  Var_06    N22  S19  C16  C15   77.86  30.0  2
 949  Var_07    H12  C23  C10  C11   55.47  30.0  3
 949  Var_08    H9   C24  C10  C11   63.11  30.0  3
 949  Var_09    H15  N22  S19  C16   76.18  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
 949  plan-1  C15  0.020
 949  plan-1  C16  0.020
 949  plan-1  C13  0.020
 949  plan-1  C17  0.020
 949  plan-1  C14  0.020
 949  plan-1  C8   0.020
 949  plan-1  C18  0.020
 949  plan-1  S19  0.020
 949  plan-1  H1   0.020
 949  plan-1  H2   0.020
 949  plan-1  H7   0.020
 949  plan-1  H8   0.020
 949  plan-2  C2   0.020
 949  plan-2  C1   0.020
 949  plan-2  C6   0.020
 949  plan-2  C5   0.020
 949  plan-2  C4   0.020
 949  plan-2  C3   0.020
 949  plan-2  C7   0.020
 949  plan-2  H3   0.020
 949  plan-2  H4   0.020
 949  plan-2  H5   0.020
 949  plan-2  H6   0.020
 949  plan-2  F25  0.020
 949  plan-3  C11  0.020
 949  plan-3  C10  0.020
 949  plan-3  C7   0.020
 949  plan-3  O12  0.020

