# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:25:10 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2oc3ccc(O)cc3c2
#
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
 397  397  2-(4-hydroxyphenyl)-1-benzofuran-5-ol  ligand  27  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_397
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
 397  C1   C  CR16  0  -0.360   1.1705  -0.0859  -4.0666
 397  C2   C  CR16  0  -0.326   1.6697  -0.0421  -2.7757
 397  C3   C  CR56  0   0.336   0.7472  -0.0400  -1.7471
 397  C4   C  CR56  0   0.100  -0.6296  -0.0805  -1.9625
 397  C5   C  CR16  0  -0.494  -1.1248  -0.1244  -3.2673
 397  C6   C  CR6   0   0.362  -0.2129  -0.1264  -4.3124
 397  O10  O  O     0  -0.475   1.0087  -0.0006  -0.4182
 397  C11  C  CR5   0   0.428  -0.1871  -0.0150   0.2274
 397  C12  C  CR15  0  -0.443  -1.2180  -0.0633  -0.6580
 397  C13  C  CR6   0  -0.031  -0.1492   0.0249   1.6786
 397  C14  C  CR16  0  -0.281   1.0556   0.1071   2.3792
 397  C15  C  CR16  0  -0.369   1.0750   0.1484   3.7630
 397  C16  C  CR6   0   0.352  -0.1158   0.1070   4.4831
 397  C17  C  CR16  0  -0.315  -1.3274   0.0239   3.7955
 397  C18  C  CR16  0  -0.306  -1.3370  -0.0165   2.4161
 397  O23  O  OH1   0  -0.640  -0.5956  -0.1666  -5.6087
 397  O24  O  OH1   0  -0.624  -0.1568   0.1441   5.8258
 397  H1   H  HCR6  0   0.267   1.8539  -0.0887  -4.9059
 397  H2   H  HCR6  0   0.272   2.7356  -0.0115  -2.5927
 397  H5   H  HCR6  0   0.270  -2.1921  -0.1559  -3.4543
 397  H12  H  HCR5  0   0.262  -2.2699  -0.0818  -0.4228
 397  H14  H  HCR6  0   0.262   1.9988   0.1422   1.8506
 397  H15  H  HCR6  0   0.277   2.0244   0.2146   4.2820
 397  H17  H  HCR6  0   0.270  -2.2582  -0.0097   4.3473
 397  H18  H  HCR6  0   0.256  -2.2910  -0.0840   1.9091
 397  H23  H  HOH1  0   0.473  -1.5567  -0.1893  -5.6739
 397  H24  H  HOH1  0   0.477   0.7340   0.2082   6.1886

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
 397  C1   C2   aromatic  1.385  0.020  1.385
 397  C1   C6   aromatic  1.406  0.020  1.406
 397  C1   H1   single    0.930  0.020  1.080
 397  C2   C3   aromatic  1.382  0.020  1.382
 397  C2   H2   single    0.930  0.020  1.080
 397  C3   C4   aromatic  1.394  0.020  1.394
 397  C3   O10  aromatic  1.355  0.020  1.355
 397  C4   C5   aromatic  1.396  0.020  1.396
 397  C4   C12  aromatic  1.431  0.020  1.431
 397  C5   C6   aromatic  1.387  0.020  1.387
 397  C5   H5   single    0.930  0.020  1.080
 397  C6   O23  single    1.352  0.020  1.352
 397  O10  C11  aromatic  1.359  0.020  1.359
 397  C11  C12  aromatic  1.360  0.020  1.360
 397  C11  C13  single    1.452  0.020  1.452
 397  C12  H12  single    0.930  0.020  1.080
 397  C13  C14  aromatic  1.396  0.020  1.396
 397  C13  C18  aromatic  1.399  0.020  1.399
 397  C14  C15  aromatic  1.385  0.020  1.385
 397  C14  H14  single    0.930  0.020  1.080
 397  C15  C16  aromatic  1.392  0.020  1.392
 397  C15  H15  single    0.930  0.020  1.080
 397  C16  C17  aromatic  1.396  0.020  1.396
 397  C16  O24  single    1.344  0.020  1.344
 397  C17  C18  aromatic  1.380  0.020  1.380
 397  C17  H17  single    0.930  0.020  1.080
 397  C18  H18  single    0.930  0.020  1.080
 397  O23  H23  single    0.850  0.020  0.980
 397  O24  H24  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
 397  H1   C1   C6   119.06  3.000
 397  H1   C1   C2   119.69  3.000
 397  C6   C1   C2   121.25  3.000
 397  H2   C2   C3   122.13  3.000
 397  H2   C2   C1   120.91  3.000
 397  C3   C2   C1   116.96  3.000
 397  O10  C3   C4   110.06  3.000
 397  O10  C3   C2   126.97  3.000
 397  C4   C3   C2   122.98  3.000
 397  C12  C4   C5   134.94  3.000
 397  C12  C4   C3   105.35  3.000
 397  C5   C4   C3   119.70  3.000
 397  H5   C5   C6   121.15  3.000
 397  H5   C5   C4   120.75  3.000
 397  C6   C5   C4   118.10  3.000
 397  O23  C6   C5   122.43  3.000
 397  O23  C6   C1   116.55  3.000
 397  C5   C6   C1   121.01  3.000
 397  C11  O10  C3   107.21  3.000
 397  C13  C11  C12  132.18  3.000
 397  C13  C11  O10  116.84  3.000
 397  C12  C11  O10  110.99  3.000
 397  H12  C12  C11  126.75  3.000
 397  H12  C12  C4   126.85  3.000
 397  C11  C12  C4   106.40  3.000
 397  C18  C13  C14  118.03  3.000
 397  C18  C13  C11  120.26  3.000
 397  C14  C13  C11  121.71  3.000
 397  H14  C14  C15  118.37  3.000
 397  H14  C14  C13  120.60  3.000
 397  C15  C14  C13  121.03  3.000
 397  H15  C15  C16  120.21  3.000
 397  H15  C15  C14  119.52  3.000
 397  C16  C15  C14  120.27  3.000
 397  O24  C16  C17  117.87  3.000
 397  O24  C16  C15  122.82  3.000
 397  C17  C16  C15  119.31  3.000
 397  H17  C17  C18  120.17  3.000
 397  H17  C17  C16  119.81  3.000
 397  C18  C17  C16  120.02  3.000
 397  H18  C18  C17  118.43  3.000
 397  H18  C18  C13  120.22  3.000
 397  C17  C18  C13  121.35  3.000
 397  H23  O23  C6   110.36  3.000
 397  H24  O24  C16  110.47  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
 397  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 397  CONST_02  O10  C3   C2   C1   180.00  0.0  0
 397  CONST_03  C4   C5   C6   C1     0.00  0.0  0
 397  CONST_04  C5   C6   C1   C2     0.00  0.0  0
 397  CONST_05  C5   C4   C3   C2     0.00  0.0  0
 397  CONST_06  C12  C4   C3   C2   180.00  0.0  0
 397  CONST_07  C11  O10  C3   C2   180.00  0.0  0
 397  CONST_08  C6   C1   C2   C3     0.00  0.0  0
 397  CONST_09  C6   C5   C4   C3     0.00  0.0  0
 397  CONST_10  C11  C12  C4   C3     0.00  0.0  0
 397  CONST_11  C12  C11  O10  C3     0.00  0.0  0
 397  CONST_12  C13  C11  O10  C3   180.00  0.0  0
 397  CONST_13  C11  O10  C3   C4     0.00  0.0  0
 397  CONST_14  O10  C11  C12  C4     0.00  0.0  0
 397  CONST_15  C13  C11  C12  C4   180.00  0.0  0
 397  CONST_16  O10  C3   C4   C5   180.00  0.0  0
 397  CONST_17  C11  C12  C4   C5   180.00  0.0  0
 397  CONST_18  C12  C4   C5   C6   180.00  0.0  0
 397  CONST_19  C12  C4   C3   O10    0.00  0.0  0
 397  CONST_20  C14  C13  C11  O10    0.00  0.0  0
 397  CONST_21  C18  C13  C11  O10  180.00  0.0  0
 397  CONST_22  C15  C14  C13  C11  180.00  0.0  0
 397  CONST_23  C17  C18  C13  C11  180.00  0.0  0
 397  CONST_24  C14  C13  C11  C12  180.00  0.0  0
 397  CONST_25  C18  C13  C11  C12    0.00  0.0  0
 397  CONST_26  C16  C15  C14  C13    0.00  0.0  0
 397  CONST_27  C16  C17  C18  C13    0.00  0.0  0
 397  CONST_28  C17  C18  C13  C14    0.00  0.0  0
 397  CONST_29  C17  C16  C15  C14    0.00  0.0  0
 397  CONST_30  C18  C13  C14  C15    0.00  0.0  0
 397  CONST_31  C18  C17  C16  C15    0.00  0.0  0
 397  CONST_32  O23  C6   C1   C2   180.00  0.0  0
 397  CONST_33  O23  C6   C5   C4   180.00  0.0  0
 397  CONST_34  O24  C16  C15  C14  180.00  0.0  0
 397  CONST_35  O24  C16  C17  C18  180.00  0.0  0
 397  CONST_36  H5   C5   C6   C1   180.00  0.0  0
 397  CONST_37  H1   C1   C2   C3   180.00  0.0  0
 397  CONST_38  H12  C12  C4   C3   180.00  0.0  0
 397  CONST_39  H2   C2   C3   C4   180.00  0.0  0
 397  CONST_40  H14  C14  C13  C11    0.00  0.0  0
 397  CONST_41  H18  C18  C13  C11    0.00  0.0  0
 397  CONST_42  H15  C15  C14  C13  180.00  0.0  0
 397  CONST_43  H17  C17  C18  C13  180.00  0.0  0

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
 397  plan-1  C11  0.020
 397  plan-1  C13  0.020
 397  plan-1  C14  0.020
 397  plan-1  C15  0.020
 397  plan-1  C16  0.020
 397  plan-1  C17  0.020
 397  plan-1  C18  0.020
 397  plan-1  O24  0.020
 397  plan-1  H14  0.020
 397  plan-1  H15  0.020
 397  plan-1  H17  0.020
 397  plan-1  H18  0.020
 397  plan-2  C1   0.020
 397  plan-2  C2   0.020
 397  plan-2  C3   0.020
 397  plan-2  C4   0.020
 397  plan-2  C5   0.020
 397  plan-2  C6   0.020
 397  plan-2  O10  0.020
 397  plan-2  C11  0.020
 397  plan-2  C12  0.020
 397  plan-2  C13  0.020
 397  plan-2  O23  0.020
 397  plan-2  H1   0.020
 397  plan-2  H2   0.020
 397  plan-2  H5   0.020
 397  plan-2  H12  0.020

