# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:15:52 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
#
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
 FGT  FGT  3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one  ligand  38  24  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FGT
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
 FGT  C16  C  CR16  0  -0.251  -1.3812   1.6017   1.1421
 FGT  C15  C  CR6   0   0.129  -1.2841   0.5404   0.2437
 FGT  C10  C  CR16  0  -0.285   2.4217   0.1991   0.7491
 FGT  C11  C  CR16  0  -0.367   3.5825   0.9349   0.5650
 FGT  C13  C  CR16  0  -0.326   2.4092   2.3968  -0.9372
 FGT  C14  C  CR16  0  -0.277   1.2550   1.6597  -0.7375
 FGT  C1   C  CR5   0   0.536  -0.0084  -2.3490   1.2939
 FGT  C12  C  CR6   0   0.349   3.5854   2.0392  -0.2820
 FGT  C17  C  CR16  0  -0.377  -2.5367   2.3539   1.2420
 FGT  C18  C  CR6   0   0.353  -3.6344   2.0571   0.4340
 FGT  C19  C  CR16  0  -0.326  -3.5509   1.0002  -0.4665
 FGT  C2   C  CR5   0   0.070  -0.0162  -0.2883   0.2286
 FGT  C20  C  CR16  0  -0.299  -2.3869   0.2510  -0.5509
 FGT  C3   C  CR56  0   0.138   0.0017  -1.3916  -0.8008
 FGT  C4   C  CR16  0  -0.312   0.0482  -1.3338  -2.1825
 FGT  C5   C  CR16  0  -0.231   0.0739  -2.5364  -2.8775
 FGT  C6   C  CR16  0  -0.256   0.0631  -3.7648  -2.2130
 FGT  C7   C  CR16  0  -0.285   0.0294  -3.8149  -0.8291
 FGT  C8   C  CR56  0  -0.107   0.0002  -2.6068  -0.1487
 FGT  C9   C  CR6   0   0.089   1.2408   0.5525   0.1071
 FGT  O2   O  O     0  -0.469   0.0179  -1.0191   1.4766
 FGT  O3   O  OH1   0  -0.629   4.6819   2.7888  -0.4991
 FGT  O4   O  OH1   0  -0.627  -4.7826   2.7550   0.4872
 FGT  H10  H  HCR6  0   0.263  -0.5416   1.8557   1.7775
 FGT  H5   H  HCR6  0   0.262   2.4613  -0.6547   1.4117
 FGT  H6   H  HCR6  0   0.274   4.4863   0.6434   1.0882
 FGT  H8   H  HCR6  0   0.267   2.3989   3.2557  -1.5962
 FGT  H9   H  HCR6  0   0.259   0.3516   1.9666  -1.2496
 FGT  H11  H  HCR6  0   0.276  -2.5852   3.1734   1.9501
 FGT  H13  H  HCR6  0   0.267  -4.3967   0.7617  -1.0991
 FGT  H14  H  HCR6  0   0.260  -2.3582  -0.5682  -1.2566
 FGT  H1   H  HCR6  0   0.269   0.0642  -0.3931  -2.7173
 FGT  H2   H  HCR6  0   0.276   0.1060  -2.5216  -3.9588
 FGT  H3   H  HCR6  0   0.273   0.0869  -4.6805  -2.7879
 FGT  H4   H  HCR6  0   0.274   0.0303  -4.7588  -0.2998
 FGT  H7   H  HOH1  0   0.476   5.4271   2.4518   0.0109
 FGT  H12  H  HOH1  0   0.477  -4.7235   3.4526   1.1496
 FGT  O1   O  O     0  -0.413  -0.0258  -3.1200   2.2145

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
 FGT  C7   C6   aromatic  1.385  0.020  1.385
 FGT  C7   C8   aromatic  1.387  0.020  1.387
 FGT  C6   C5   aromatic  1.397  0.020  1.397
 FGT  O1   C1   double    1.201  0.020  1.201
 FGT  C8   C1   single    1.466  0.020  1.466
 FGT  C8   C3   aromatic  1.379  0.020  1.379
 FGT  C5   C4   aromatic  1.389  0.020  1.389
 FGT  C1   O2   single    1.343  0.020  1.343
 FGT  C19  C20  aromatic  1.387  0.020  1.387
 FGT  C19  C18  aromatic  1.391  0.020  1.391
 FGT  C20  C15  aromatic  1.390  0.020  1.390
 FGT  C3   C4   aromatic  1.384  0.020  1.384
 FGT  C3   C2   single    1.509  0.020  1.509
 FGT  O2   C2   single    1.447  0.020  1.447
 FGT  C2   C15  single    1.515  0.020  1.515
 FGT  C2   C9   single    1.517  0.020  1.517
 FGT  C18  O4   single    1.345  0.020  1.345
 FGT  C18  C17  aromatic  1.395  0.020  1.395
 FGT  C15  C16  aromatic  1.394  0.020  1.394
 FGT  C16  C17  aromatic  1.382  0.020  1.382
 FGT  C9   C14  aromatic  1.393  0.020  1.393
 FGT  C9   C10  aromatic  1.390  0.020  1.390
 FGT  C14  C13  aromatic  1.384  0.020  1.384
 FGT  C10  C11  aromatic  1.387  0.020  1.387
 FGT  C13  C12  aromatic  1.393  0.020  1.393
 FGT  C11  C12  aromatic  1.392  0.020  1.392
 FGT  C12  O3   single    1.346  0.020  1.346
 FGT  C16  H10  single    0.930  0.020  1.080
 FGT  C10  H5   single    0.930  0.020  1.080
 FGT  C11  H6   single    0.930  0.020  1.080
 FGT  C13  H8   single    0.930  0.020  1.080
 FGT  C14  H9   single    0.930  0.020  1.080
 FGT  C17  H11  single    0.930  0.020  1.080
 FGT  C19  H13  single    0.930  0.020  1.080
 FGT  C20  H14  single    0.930  0.020  1.080
 FGT  C4   H1   single    0.930  0.020  1.080
 FGT  C5   H2   single    0.930  0.020  1.080
 FGT  C6   H3   single    0.930  0.020  1.080
 FGT  C7   H4   single    0.930  0.020  1.080
 FGT  O3   H7   single    0.850  0.020  0.980
 FGT  O4   H12  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
 FGT  H10  C16  C17  118.55  3.000
 FGT  H10  C16  C15  120.17  3.000
 FGT  C17  C16  C15  121.27  3.000
 FGT  C20  C15  C2   123.00  3.000
 FGT  C2   C15  C16  118.77  3.000
 FGT  C20  C15  C16  118.15  3.000
 FGT  H5   C10  C9   120.99  3.000
 FGT  H5   C10  C11  118.01  3.000
 FGT  C9   C10  C11  121.00  3.000
 FGT  H6   C11  C12  120.35  3.000
 FGT  H6   C11  C10  119.41  3.000
 FGT  C12  C11  C10  120.24  3.000
 FGT  H8   C13  C12  119.86  3.000
 FGT  H8   C13  C14  120.16  3.000
 FGT  C12  C13  C14  119.97  3.000
 FGT  H9   C14  C9   120.25  3.000
 FGT  H9   C14  C13  118.46  3.000
 FGT  C9   C14  C13  121.29  3.000
 FGT  O2   C1   O1   122.13  3.000
 FGT  O2   C1   C8   107.94  3.000
 FGT  O1   C1   C8   129.93  3.000
 FGT  O3   C12  C13  117.98  3.000
 FGT  O3   C12  C11  122.80  3.000
 FGT  C13  C12  C11  119.22  3.000
 FGT  H11  C17  C18  120.26  3.000
 FGT  H11  C17  C16  119.73  3.000
 FGT  C18  C17  C16  120.01  3.000
 FGT  O4   C18  C19  118.11  3.000
 FGT  O4   C18  C17  122.58  3.000
 FGT  C19  C18  C17  119.30  3.000
 FGT  H13  C19  C20  120.06  3.000
 FGT  H13  C19  C18  119.91  3.000
 FGT  C20  C19  C18  120.02  3.000
 FGT  O2   C2   C9   109.24  3.000
 FGT  C9   C2   C3   109.92  3.000
 FGT  O2   C2   C3   102.64  3.000
 FGT  C9   C2   C15  113.02  3.000
 FGT  O2   C2   C15  106.71  3.000
 FGT  C3   C2   C15  114.63  3.000
 FGT  H14  C20  C19  118.11  3.000
 FGT  H14  C20  C15  120.64  3.000
 FGT  C19  C20  C15  121.25  3.000
 FGT  C8   C3   C4   120.60  3.000
 FGT  C4   C3   C2   130.62  3.000
 FGT  C8   C3   C2   108.76  3.000
 FGT  H1   C4   C5   120.33  3.000
 FGT  H1   C4   C3   122.02  3.000
 FGT  C5   C4   C3   117.65  3.000
 FGT  H2   C5   C6   119.20  3.000
 FGT  H2   C5   C4   119.25  3.000
 FGT  C6   C5   C4   121.55  3.000
 FGT  H3   C6   C7   120.06  3.000
 FGT  H3   C6   C5   119.45  3.000
 FGT  C7   C6   C5   120.49  3.000
 FGT  H4   C7   C8   121.32  3.000
 FGT  H4   C7   C6   121.35  3.000
 FGT  C8   C7   C6   117.33  3.000
 FGT  C7   C8   C3   122.38  3.000
 FGT  C3   C8   C1   108.09  3.000
 FGT  C7   C8   C1   129.52  3.000
 FGT  C2   C9   C14  119.84  3.000
 FGT  C14  C9   C10  118.28  3.000
 FGT  C2   C9   C10  121.74  3.000
 FGT  C2   O2   C1   112.49  3.000
 FGT  H7   O3   C12  110.47  3.000
 FGT  H12  O4   C18  110.52  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
 FGT  CONST_01  C19  C20  C15  C16     0.00   0.0  0
 FGT  CONST_02  C19  C18  C17  C16     0.00   0.0  0
 FGT  CONST_03  C18  C19  C20  C15     0.00   0.0  0
 FGT  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 FGT  CONST_05  C13  C14  C9   C10     0.00   0.0  0
 FGT  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 FGT  CONST_07  C14  C9   C10  C11     0.00   0.0  0
 FGT  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 FGT  CONST_09  C9   C14  C13  C12     0.00   0.0  0
 FGT  CONST_10  C9   C10  C11  C12     0.00   0.0  0
 FGT  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 FGT  CONST_12  C20  C15  C16  C17     0.00   0.0  0
 FGT  CONST_13  C6   C7   C8   C3      0.00   0.0  0
 FGT  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 FGT  CONST_15  C7   C6   C5   C4      0.00   0.0  0
 FGT  CONST_16  C7   C8   C3   C4      0.00   0.0  0
 FGT  CONST_17  C8   C7   C6   C5      0.00   0.0  0
 FGT  CONST_18  C8   C3   C4   C5      0.00   0.0  0
 FGT  CONST_19  C2   C9   C10  C11   180.00   0.0  0
 FGT  CONST_20  C2   C9   C14  C13   180.00   0.0  0
 FGT  CONST_21  C2   C15  C16  C17   180.00   0.0  0
 FGT  CONST_22  C2   C15  C20  C19   180.00   0.0  0
 FGT  CONST_23  O4   C18  C17  C16   180.00   0.0  0
 FGT  CONST_24  O3   C12  C11  C10   180.00   0.0  0
 FGT  CONST_25  O3   C12  C13  C14   180.00   0.0  0
 FGT  CONST_26  O4   C18  C19  C20   180.00   0.0  0
 FGT  CONST_27  H14  C20  C15  C16   180.00   0.0  0
 FGT  CONST_28  H13  C19  C20  C15   180.00   0.0  0
 FGT  CONST_29  H11  C17  C16  C15   180.00   0.0  0
 FGT  CONST_30  H9   C14  C9   C10   180.00   0.0  0
 FGT  CONST_31  H8   C13  C12  C11   180.00   0.0  0
 FGT  CONST_32  H6   C11  C12  C13   180.00   0.0  0
 FGT  CONST_33  H5   C10  C9   C14   180.00   0.0  0
 FGT  CONST_34  H4   C7   C8   C1      0.00   0.0  0
 FGT  CONST_35  H10  C16  C17  C18   180.00   0.0  0
 FGT  CONST_36  H1   C4   C3   C2      0.00   0.0  0
 FGT  CONST_37  H2   C5   C4   C3    180.00   0.0  0
 FGT  CONST_38  H3   C6   C5   C4    180.00   0.0  0
 FGT  Var_01    C3   C2   C15  C16  -178.64  30.0  3
 FGT  Var_02    C8   C3   C2   C15  -113.44  30.0  1
 FGT  Var_03    C14  C9   C2   C15   -39.60  30.0  2
 FGT  Var_04    C8   C1   O2   C2      2.65  30.0  1
 FGT  Var_05    O2   C1   C8   C3     -1.33  30.0  1

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
 FGT  plan-1  C16  0.020
 FGT  plan-1  C15  0.020
 FGT  plan-1  C17  0.020
 FGT  plan-1  C18  0.020
 FGT  plan-1  C19  0.020
 FGT  plan-1  C2   0.020
 FGT  plan-1  C20  0.020
 FGT  plan-1  O4   0.020
 FGT  plan-1  H10  0.020
 FGT  plan-1  H11  0.020
 FGT  plan-1  H13  0.020
 FGT  plan-1  H14  0.020
 FGT  plan-2  C10  0.020
 FGT  plan-2  C11  0.020
 FGT  plan-2  C13  0.020
 FGT  plan-2  C14  0.020
 FGT  plan-2  C12  0.020
 FGT  plan-2  C2   0.020
 FGT  plan-2  C9   0.020
 FGT  plan-2  O3   0.020
 FGT  plan-2  H5   0.020
 FGT  plan-2  H6   0.020
 FGT  plan-2  H8   0.020
 FGT  plan-2  H9   0.020
 FGT  plan-3  C1   0.020
 FGT  plan-3  C2   0.020
 FGT  plan-3  C3   0.020
 FGT  plan-3  C4   0.020
 FGT  plan-3  C5   0.020
 FGT  plan-3  C6   0.020
 FGT  plan-3  C7   0.020
 FGT  plan-3  C8   0.020
 FGT  plan-3  H1   0.020
 FGT  plan-3  H2   0.020
 FGT  plan-3  H3   0.020
 FGT  plan-3  H4   0.020
 FGT  plan-4  C1   0.020
 FGT  plan-4  C8   0.020
 FGT  plan-4  O2   0.020
 FGT  plan-4  O1   0.020

