# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:04:41 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-(2-hydroxyphenyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1c2ccccc2O
#
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
 5VL  5VL  2-(2-hydroxyphenyl)phenol  ligand  24  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5VL
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
 5VL  C4   C  CR16  0  -0.252   3.5683  -0.4264  -0.1337
 5VL  C5   C  CR16  0  -0.272   2.8234  -1.4257  -0.7467
 5VL  C6   C  CR16  0  -0.281   1.4391  -1.3792  -0.6729
 5VL  C7   C  CR6   0  -0.022   0.7810  -0.3538   0.0011
 5VL  C8   C  CR6   0  -0.124  -0.6992  -0.3262   0.0705
 5VL  C10  C  CR16  0  -0.273  -2.7818  -1.3002   0.8443
 5VL  C13  C  CR6   0   0.335  -1.4294   0.6461  -0.6256
 5VL  C2   C  CR6   0   0.323   1.5466   0.6349   0.6297
 5VL  C3   C  CR16  0  -0.335   2.9366   0.5965   0.5556
 5VL  C9   C  CR16  0  -0.259  -1.3959  -1.2922   0.7933
 5VL  C11  C  CR16  0  -0.247  -3.4899  -0.3221   0.1593
 5VL  C12  C  CR16  0  -0.376  -2.8214   0.6457  -0.5738
 5VL  O14  O  OH1   0  -0.616  -0.7346   1.5521  -1.3390
 5VL  H1   H  HCR6  0   0.257   4.6494  -0.4440  -0.1848
 5VL  H2   H  HCR6  0   0.252   3.3141  -2.2298  -1.2782
 5VL  H3   H  HCR6  0   0.254   0.8474  -2.1491  -1.1529
 5VL  H4   H  HCR6  0   0.256  -3.3025  -2.0592   1.4123
 5VL  H5   H  HOH1  0   0.473   0.0388   1.5088   1.4201
 5VL  H6   H  HCR6  0   0.261   3.5147   1.3696   1.0467
 5VL  H7   H  HCR6  0   0.256  -0.8306  -2.0491   1.3230
 5VL  H8   H  HCR6  0   0.263  -4.5718  -0.3102   0.1900
 5VL  H9   H  HCR6  0   0.273  -3.3823   1.4013  -1.1121
 5VL  H10  H  HOH1  0   0.477  -1.3334   2.1776  -1.7627
 5VL  O1   O  OH1   0  -0.621   0.9902   1.6428   1.3310

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
 5VL  C3   C4   aromatic  1.386  0.020  1.386
 5VL  C3   C2   aromatic  1.392  0.020  1.392
 5VL  O1   C2   single    1.348  0.020  1.348
 5VL  C4   C5   aromatic  1.389  0.020  1.389
 5VL  C2   C7   aromatic  1.400  0.020  1.400
 5VL  C5   C6   aromatic  1.387  0.020  1.387
 5VL  C7   C6   aromatic  1.392  0.020  1.392
 5VL  C7   C8   single    1.482  0.020  1.482
 5VL  C9   C8   aromatic  1.393  0.020  1.393
 5VL  C9   C10  aromatic  1.387  0.020  1.387
 5VL  C8   C13  aromatic  1.401  0.020  1.401
 5VL  C10  C11  aromatic  1.388  0.020  1.388
 5VL  C13  O14  single    1.346  0.020  1.346
 5VL  C13  C12  aromatic  1.393  0.020  1.393
 5VL  C11  C12  aromatic  1.386  0.020  1.386
 5VL  C4   H1   single    0.930  0.020  1.080
 5VL  C5   H2   single    0.930  0.020  1.080
 5VL  C6   H3   single    0.930  0.020  1.080
 5VL  C10  H4   single    0.930  0.020  1.080
 5VL  O1   H5   single    0.850  0.020  0.980
 5VL  C3   H6   single    0.930  0.020  1.080
 5VL  C9   H7   single    0.930  0.020  1.080
 5VL  C11  H8   single    0.930  0.020  1.080
 5VL  C12  H9   single    0.930  0.020  1.080
 5VL  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
 5VL  H1   C4   C3   119.39  3.000
 5VL  H1   C4   C5   120.20  3.000
 5VL  C3   C4   C5   120.41  3.000
 5VL  H2   C5   C6   120.25  3.000
 5VL  H2   C5   C4   120.56  3.000
 5VL  C6   C5   C4   119.19  3.000
 5VL  H3   C6   C7   118.67  3.000
 5VL  H3   C6   C5   119.85  3.000
 5VL  C7   C6   C5   121.47  3.000
 5VL  C2   C7   C8   120.81  3.000
 5VL  C8   C7   C6   120.56  3.000
 5VL  C2   C7   C6   118.63  3.000
 5VL  C9   C8   C13  118.58  3.000
 5VL  C13  C8   C7   120.67  3.000
 5VL  C9   C8   C7   120.72  3.000
 5VL  H4   C10  C11  120.53  3.000
 5VL  H4   C10  C9   120.30  3.000
 5VL  C11  C10  C9   119.17  3.000
 5VL  O14  C13  C12  122.39  3.000
 5VL  C12  C13  C8   120.14  3.000
 5VL  O14  C13  C8   117.47  3.000
 5VL  C3   C2   O1   117.41  3.000
 5VL  O1   C2   C7   122.41  3.000
 5VL  C3   C2   C7   120.18  3.000
 5VL  H6   C3   C2   119.27  3.000
 5VL  H6   C3   C4   120.61  3.000
 5VL  C2   C3   C4   120.12  3.000
 5VL  H7   C9   C10  119.97  3.000
 5VL  H7   C9   C8   118.51  3.000
 5VL  C10  C9   C8   121.52  3.000
 5VL  H8   C11  C12  119.31  3.000
 5VL  H8   C11  C10  120.24  3.000
 5VL  C12  C11  C10  120.46  3.000
 5VL  H9   C12  C11  119.98  3.000
 5VL  H9   C12  C13  119.89  3.000
 5VL  C11  C12  C13  120.13  3.000
 5VL  H10  O14  C13  110.42  3.000
 5VL  H5   O1   C2   110.56  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
 5VL  CONST_01  C7   C2   C3   C4     0.00  0.0  0
 5VL  CONST_02  C7   C6   C5   C4     0.00  0.0  0
 5VL  CONST_03  C2   C3   C4   C5     0.00  0.0  0
 5VL  CONST_04  C2   C7   C6   C5     0.00  0.0  0
 5VL  CONST_05  C8   C7   C6   C5   180.00  0.0  0
 5VL  CONST_06  C3   C4   C5   C6     0.00  0.0  0
 5VL  CONST_07  C3   C2   C7   C6     0.00  0.0  0
 5VL  CONST_10  C10  C9   C8   C7   180.00  0.0  0
 5VL  CONST_11  C12  C13  C8   C7   180.00  0.0  0
 5VL  CONST_12  C3   C2   C7   C8   180.00  0.0  0
 5VL  CONST_13  C11  C10  C9   C8     0.00  0.0  0
 5VL  CONST_14  C11  C12  C13  C8     0.00  0.0  0
 5VL  CONST_15  C13  C8   C9   C10    0.00  0.0  0
 5VL  CONST_16  C13  C12  C11  C10    0.00  0.0  0
 5VL  CONST_19  C12  C13  C8   C9     0.00  0.0  0
 5VL  CONST_20  C12  C11  C10  C9     0.00  0.0  0
 5VL  CONST_21  O1   C2   C3   C4   180.00  0.0  0
 5VL  CONST_22  O1   C2   C7   C6   180.00  0.0  0
 5VL  CONST_23  O14  C13  C8   C7     0.00  0.0  0
 5VL  CONST_24  O1   C2   C7   C8     0.00  0.0  0
 5VL  CONST_25  O14  C13  C8   C9   180.00  0.0  0
 5VL  CONST_26  O14  C13  C12  C11  180.00  0.0  0
 5VL  CONST_27  H3   C6   C5   C4   180.00  0.0  0
 5VL  CONST_28  H6   C3   C4   C5   180.00  0.0  0
 5VL  CONST_29  H1   C4   C5   C6   180.00  0.0  0
 5VL  CONST_30  H2   C5   C6   C7   180.00  0.0  0
 5VL  CONST_31  H7   C9   C8   C7     0.00  0.0  0
 5VL  CONST_32  H4   C10  C9   C8   180.00  0.0  0
 5VL  CONST_33  H9   C12  C13  C8   180.00  0.0  0
 5VL  CONST_34  H8   C11  C12  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
 5VL  plan-1  C4   0.020
 5VL  plan-1  C5   0.020
 5VL  plan-1  C6   0.020
 5VL  plan-1  C7   0.020
 5VL  plan-1  C8   0.020
 5VL  plan-1  C2   0.020
 5VL  plan-1  C3   0.020
 5VL  plan-1  H1   0.020
 5VL  plan-1  H2   0.020
 5VL  plan-1  H3   0.020
 5VL  plan-1  H6   0.020
 5VL  plan-1  O1   0.020
 5VL  plan-2  C7   0.020
 5VL  plan-2  C8   0.020
 5VL  plan-2  C10  0.020
 5VL  plan-2  C13  0.020
 5VL  plan-2  C9   0.020
 5VL  plan-2  C11  0.020
 5VL  plan-2  C12  0.020
 5VL  plan-2  O14  0.020
 5VL  plan-2  H4   0.020
 5VL  plan-2  H7   0.020
 5VL  plan-2  H8   0.020
 5VL  plan-2  H9   0.020

