# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:17:12 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Oc2ccccc2)cc1
#
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
 HX8  HX8  '4-phenoxyphenol          '  ligand  24  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HX8
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
 HX8  C1   C  CR16  0  -0.246  -2.6817  -1.7200   0.0156
 HX8  C2   C  CR16  0  -0.274  -3.9417  -1.1418   0.0007
 HX8  C3   C  CR16  0  -0.246  -4.0500   0.2445  -0.0110
 HX8  C4   C  CR16  0  -0.330  -2.9171   1.0406  -0.0092
 HX8  C5   C  CR6   0   0.365  -1.6558   0.4490   0.0063
 HX8  C6   C  CR16  0  -0.344  -1.5333  -0.9360   0.0188
 HX8  O7   O  O2    0  -0.515  -0.5958   1.3041   0.0131
 HX8  C8   C  CR6   0   0.277   0.6786   0.7881  -0.0297
 HX8  C9   C  CR16  0  -0.290   1.2808   0.5322  -1.2530
 HX8  C10  C  CR16  0  -0.336   2.5784   0.0501  -1.2991
 HX8  C11  C  CR6   0   0.354   3.2814  -0.1833  -0.1184
 HX8  C12  C  CR16  0  -0.381   2.6710   0.0788   1.1053
 HX8  C13  C  CR16  0  -0.292   1.3704   0.5601   1.1480
 HX8  O14  O  OH1   0  -0.632   4.5399  -0.6555  -0.2185
 HX8  H1   H  HCR6  0   0.260  -2.5792  -2.7974   0.0252
 HX8  H2   H  HCR6  0   0.254  -4.8280  -1.7618  -0.0021
 HX8  H3   H  HCR6  0   0.259  -5.0257   0.7130  -0.0235
 HX8  H4   H  HCR6  0   0.266  -3.0028   2.1199  -0.0190
 HX8  H5   H  HCR6  0   0.276  -0.5626  -1.4133   0.0326
 HX8  H6   H  HCR6  0   0.274   0.7416   0.7142  -2.1742
 HX8  H7   H  HCR6  0   0.270   3.0492  -0.1473  -2.2537
 HX8  H8   H  HCR6  0   0.277   3.2057  -0.0925   2.0324
 HX8  H9   H  HCR6  0   0.276   0.9024   0.7617   2.1032
 HX8  H10  H  HOH1  0   0.475   4.9176  -0.7967   0.6565

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
 HX8  C1   C2   aromatic  1.386  0.020  1.386
 HX8  C1   C6   aromatic  1.390  0.020  1.390
 HX8  C2   C3   aromatic  1.391  0.020  1.391
 HX8  C6   C5   aromatic  1.390  0.020  1.390
 HX8  O14  C11  single    1.348  0.020  1.348
 HX8  C3   C4   aromatic  1.385  0.020  1.385
 HX8  C10  C11  aromatic  1.394  0.020  1.394
 HX8  C10  C9   aromatic  1.385  0.020  1.385
 HX8  C11  C12  aromatic  1.392  0.020  1.392
 HX8  C9   C8   aromatic  1.387  0.020  1.387
 HX8  C5   C4   aromatic  1.393  0.020  1.393
 HX8  C5   O7   single    1.362  0.020  1.362
 HX8  C12  C13  aromatic  1.387  0.020  1.387
 HX8  C8   C13  aromatic  1.385  0.020  1.385
 HX8  C8   O7   single    1.376  0.020  1.376
 HX8  C1   H1   single    0.930  0.020  1.080
 HX8  C2   H2   single    0.930  0.020  1.080
 HX8  C3   H3   single    0.930  0.020  1.080
 HX8  C4   H4   single    0.930  0.020  1.080
 HX8  C6   H5   single    0.930  0.020  1.080
 HX8  C9   H6   single    0.930  0.020  1.080
 HX8  C10  H7   single    0.930  0.020  1.080
 HX8  C12  H8   single    0.930  0.020  1.080
 HX8  C13  H9   single    0.930  0.020  1.080
 HX8  O14  H10  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
 HX8  H1   C1   C6   118.88  3.000
 HX8  H1   C1   C2   120.09  3.000
 HX8  C6   C1   C2   121.03  3.000
 HX8  H2   C2   C3   120.50  3.000
 HX8  H2   C2   C1   120.38  3.000
 HX8  C3   C2   C1   119.12  3.000
 HX8  H3   C3   C4   119.25  3.000
 HX8  H3   C3   C2   120.12  3.000
 HX8  C4   C3   C2   120.63  3.000
 HX8  H4   C4   C5   119.67  3.000
 HX8  H4   C4   C3   120.55  3.000
 HX8  C5   C4   C3   119.77  3.000
 HX8  O7   C5   C6   123.84  3.000
 HX8  O7   C5   C4   115.97  3.000
 HX8  C6   C5   C4   120.19  3.000
 HX8  H5   C6   C5   121.24  3.000
 HX8  H5   C6   C1   119.50  3.000
 HX8  C5   C6   C1   119.26  3.000
 HX8  C8   O7   C5   119.03  3.000
 HX8  C13  C8   C9   120.18  3.000
 HX8  C13  C8   O7   119.87  3.000
 HX8  C9   C8   O7   119.92  3.000
 HX8  H6   C9   C10  119.78  3.000
 HX8  H6   C9   C8   120.20  3.000
 HX8  C10  C9   C8   120.02  3.000
 HX8  H7   C10  C11  119.81  3.000
 HX8  H7   C10  C9   120.02  3.000
 HX8  C11  C10  C9   120.17  3.000
 HX8  O14  C11  C12  122.72  3.000
 HX8  C12  C11  C10  119.47  3.000
 HX8  O14  C11  C10  117.82  3.000
 HX8  H8   C12  C13  119.41  3.000
 HX8  H8   C12  C11  120.38  3.000
 HX8  C13  C12  C11  120.21  3.000
 HX8  H9   C13  C12  119.80  3.000
 HX8  H9   C13  C8   120.25  3.000
 HX8  C12  C13  C8   119.95  3.000
 HX8  H10  O14  C11  110.49  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
 HX8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 HX8  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 HX8  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 HX8  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 HX8  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 HX8  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 HX8  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 HX8  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 HX8  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 HX8  CONST_10  C12  C13  C8   C9     0.00   0.0  0
 HX8  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 HX8  CONST_12  C13  C8   C9   C10    0.00   0.0  0
 HX8  CONST_13  O7   C5   C6   C1   180.00   0.0  0
 HX8  CONST_14  O7   C5   C4   C3   180.00   0.0  0
 HX8  CONST_15  C10  C9   C8   O7   180.00   0.0  0
 HX8  CONST_16  C12  C13  C8   O7   180.00   0.0  0
 HX8  CONST_17  O14  C11  C10  C9   180.00   0.0  0
 HX8  CONST_18  O14  C11  C12  C13  180.00   0.0  0
 HX8  CONST_19  H3   C3   C2   C1   180.00   0.0  0
 HX8  CONST_20  H5   C6   C1   C2   180.00   0.0  0
 HX8  CONST_21  H4   C4   C3   C2   180.00   0.0  0
 HX8  CONST_22  H1   C1   C2   C3   180.00   0.0  0
 HX8  CONST_23  H2   C2   C3   C4   180.00   0.0  0
 HX8  CONST_24  H7   C10  C9   C8   180.00   0.0  0
 HX8  CONST_25  H8   C12  C13  C8   180.00   0.0  0
 HX8  CONST_26  H9   C13  C8   C9   180.00   0.0  0
 HX8  CONST_27  H6   C9   C10  C11  180.00   0.0  0
 HX8  Var_01    C9   C8   O7   C5    88.15  30.0  2

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
 HX8  plan-1  C1   0.020
 HX8  plan-1  C2   0.020
 HX8  plan-1  C3   0.020
 HX8  plan-1  C4   0.020
 HX8  plan-1  C5   0.020
 HX8  plan-1  C6   0.020
 HX8  plan-1  O7   0.020
 HX8  plan-1  H1   0.020
 HX8  plan-1  H2   0.020
 HX8  plan-1  H3   0.020
 HX8  plan-1  H4   0.020
 HX8  plan-1  H5   0.020
 HX8  plan-2  O7   0.020
 HX8  plan-2  C8   0.020
 HX8  plan-2  C9   0.020
 HX8  plan-2  C10  0.020
 HX8  plan-2  C11  0.020
 HX8  plan-2  C12  0.020
 HX8  plan-2  C13  0.020
 HX8  plan-2  O14  0.020
 HX8  plan-2  H6   0.020
 HX8  plan-2  H7   0.020
 HX8  plan-2  H8   0.020
 HX8  plan-2  H9   0.020

