# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:13:15 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(Oc2ccccc2)c1
#
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
 V6P  V6P  '3-phenoxyphenol          '  ligand  24  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V6P
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
 V6P  C01  C  CR16  0  -0.482  35.8413  -39.0719  -2.0259
 V6P  C02  C  CR6   0   0.383  35.8294  -39.1036  -0.6365
 V6P  C04  C  CR6   0   0.384  37.0250  -38.7565  -2.6926
 V6P  C05  C  CR6   0   0.298  33.5240  -39.6024  -0.5611
 V6P  C07  C  CR16  0  -0.233  38.1462  -38.5202  -0.5911
 V6P  C08  C  CR16  0  -0.356  36.9814  -38.8286   0.0936
 V6P  C09  C  CR16  0  -0.362  38.1857  -38.4786  -1.9765
 V6P  C10  C  CR16  0  -0.301  33.1282  -40.8932  -0.8763
 V6P  C11  C  CR16  0  -0.298  32.7154  -38.5139  -0.8550
 V6P  C12  C  CR16  0  -0.252  31.4915  -38.7267  -1.4741
 V6P  C13  C  CR16  0  -0.253  31.9003  -41.0948  -1.4928
 V6P  C14  C  CR16  0  -0.254  31.0826  -40.0145  -1.7963
 V6P  O03  O  O2    0  -0.512  34.7174  -39.4039   0.0882
 V6P  O06  O  OH1   0  -0.630  37.0917  -38.7085  -4.0364
 V6P  H1   H  HCR6  0   0.288  34.9461  -39.2879  -2.5977
 V6P  H2   H  HCR6  0   0.258  39.0462  -38.3036  -0.0302
 V6P  H3   H  HCR6  0   0.261  36.9602  -38.8557   1.1750
 V6P  H4   H  HCR6  0   0.258  39.1008  -38.2339  -2.4998
 V6P  H5   H  HCR6  0   0.271  33.7715  -41.7308  -0.6375
 V6P  H6   H  HCR6  0   0.272  33.0389  -37.5126  -0.5991
 V6P  H7   H  HCR6  0   0.262  30.8561  -37.8817  -1.7046
 V6P  H8   H  HCR6  0   0.262  31.5853  -42.1008  -1.7375
 V6P  H9   H  HCR6  0   0.259  30.1275  -40.1755  -2.2785
 V6P  H10  H  HOH1  0   0.474  36.2374  -38.9226  -4.4290

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
 V6P  O06  C04  single    1.346  0.020  1.346
 V6P  C04  C09  aromatic  1.392  0.020  1.392
 V6P  C04  C01  aromatic  1.395  0.020  1.395
 V6P  C09  C07  aromatic  1.387  0.020  1.387
 V6P  C13  C14  aromatic  1.388  0.020  1.388
 V6P  C13  C10  aromatic  1.389  0.020  1.389
 V6P  C01  C02  aromatic  1.390  0.020  1.390
 V6P  C14  C12  aromatic  1.389  0.020  1.389
 V6P  C10  C05  aromatic  1.386  0.020  1.386
 V6P  C12  C11  aromatic  1.388  0.020  1.388
 V6P  C07  C08  aromatic  1.386  0.020  1.386
 V6P  C02  C08  aromatic  1.391  0.020  1.391
 V6P  C02  O03  single    1.361  0.020  1.361
 V6P  C05  C11  aromatic  1.387  0.020  1.387
 V6P  C05  O03  single    1.373  0.020  1.373
 V6P  C01  H1   single    0.930  0.020  1.080
 V6P  C07  H2   single    0.930  0.020  1.080
 V6P  C08  H3   single    0.930  0.020  1.080
 V6P  C09  H4   single    0.930  0.020  1.080
 V6P  C10  H5   single    0.930  0.020  1.080
 V6P  C11  H6   single    0.930  0.020  1.080
 V6P  C12  H7   single    0.930  0.020  1.080
 V6P  C13  H8   single    0.930  0.020  1.080
 V6P  C14  H9   single    0.930  0.020  1.080
 V6P  O06  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
 V6P  H1   C01  C04  119.59  3.000
 V6P  H1   C01  C02  121.04  3.000
 V6P  C04  C01  C02  119.36  3.000
 V6P  O03  C02  C08  116.15  3.000
 V6P  O03  C02  C01  122.99  3.000
 V6P  C08  C02  C01  120.86  3.000
 V6P  O06  C04  C09  117.72  3.000
 V6P  C09  C04  C01  120.46  3.000
 V6P  O06  C04  C01  121.82  3.000
 V6P  O03  C05  C11  119.56  3.000
 V6P  O03  C05  C10  119.35  3.000
 V6P  C11  C05  C10  121.06  3.000
 V6P  H2   C07  C09  119.21  3.000
 V6P  H2   C07  C08  119.17  3.000
 V6P  C09  C07  C08  121.62  3.000
 V6P  H3   C08  C07  121.06  3.000
 V6P  H3   C08  C02  120.22  3.000
 V6P  C07  C08  C02  118.72  3.000
 V6P  H4   C09  C07  120.93  3.000
 V6P  H4   C09  C04  120.10  3.000
 V6P  C07  C09  C04  118.97  3.000
 V6P  H5   C10  C13  120.73  3.000
 V6P  H5   C10  C05  120.04  3.000
 V6P  C13  C10  C05  119.24  3.000
 V6P  H6   C11  C12  120.70  3.000
 V6P  H6   C11  C05  120.08  3.000
 V6P  C12  C11  C05  119.22  3.000
 V6P  H7   C12  C14  120.12  3.000
 V6P  H7   C12  C11  119.54  3.000
 V6P  C14  C12  C11  120.34  3.000
 V6P  H8   C13  C14  120.16  3.000
 V6P  H8   C13  C10  119.52  3.000
 V6P  C14  C13  C10  120.32  3.000
 V6P  H9   C14  C13  120.10  3.000
 V6P  H9   C14  C12  120.08  3.000
 V6P  C13  C14  C12  119.82  3.000
 V6P  C05  O03  C02  119.36  3.000
 V6P  H10  O06  C04  110.77  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
 V6P  CONST_01  C07  C09  C04  C01    0.00   0.0  0
 V6P  CONST_02  C07  C08  C02  C01    0.00   0.0  0
 V6P  CONST_03  C09  C04  C01  C02    0.00   0.0  0
 V6P  CONST_04  C09  C07  C08  C02    0.00   0.0  0
 V6P  CONST_05  C08  C07  C09  C04    0.00   0.0  0
 V6P  CONST_06  C08  C02  C01  C04    0.00   0.0  0
 V6P  CONST_07  C14  C13  C10  C05    0.00   0.0  0
 V6P  CONST_08  C14  C12  C11  C05    0.00   0.0  0
 V6P  CONST_09  C12  C14  C13  C10    0.00   0.0  0
 V6P  CONST_10  C12  C11  C05  C10    0.00   0.0  0
 V6P  CONST_11  C13  C14  C12  C11    0.00   0.0  0
 V6P  CONST_12  C13  C10  C05  C11    0.00   0.0  0
 V6P  CONST_13  O06  C04  C01  C02  180.00   0.0  0
 V6P  CONST_14  O03  C02  C01  C04  180.00   0.0  0
 V6P  CONST_15  O06  C04  C09  C07  180.00   0.0  0
 V6P  CONST_16  O03  C02  C08  C07  180.00   0.0  0
 V6P  CONST_17  O03  C05  C11  C12  180.00   0.0  0
 V6P  CONST_18  O03  C05  C10  C13  180.00   0.0  0
 V6P  CONST_19  H4   C09  C04  C01  180.00   0.0  0
 V6P  CONST_20  H3   C08  C02  C01  180.00   0.0  0
 V6P  CONST_21  H2   C07  C08  C02  180.00   0.0  0
 V6P  CONST_22  H8   C13  C10  C05  180.00   0.0  0
 V6P  CONST_23  H7   C12  C11  C05  180.00   0.0  0
 V6P  CONST_24  H1   C01  C02  C08  180.00   0.0  0
 V6P  CONST_25  H9   C14  C13  C10  180.00   0.0  0
 V6P  CONST_26  H6   C11  C05  C10  180.00   0.0  0
 V6P  CONST_27  H5   C10  C05  C11  180.00   0.0  0
 V6P  Var_01    C10  C05  O03  C02   95.84  30.0  2
 V6P  Var_02    C08  C02  O03  C05  175.87  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
 V6P  plan-1  C01  0.020
 V6P  plan-1  C02  0.020
 V6P  plan-1  C04  0.020
 V6P  plan-1  C07  0.020
 V6P  plan-1  C08  0.020
 V6P  plan-1  C09  0.020
 V6P  plan-1  O03  0.020
 V6P  plan-1  O06  0.020
 V6P  plan-1  H1   0.020
 V6P  plan-1  H2   0.020
 V6P  plan-1  H3   0.020
 V6P  plan-1  H4   0.020
 V6P  plan-2  C05  0.020
 V6P  plan-2  C10  0.020
 V6P  plan-2  C11  0.020
 V6P  plan-2  C12  0.020
 V6P  plan-2  C13  0.020
 V6P  plan-2  C14  0.020
 V6P  plan-2  O03  0.020
 V6P  plan-2  H5   0.020
 V6P  plan-2  H6   0.020
 V6P  plan-2  H7   0.020
 V6P  plan-2  H8   0.020
 V6P  plan-2  H9   0.020

