# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 22 16:45:44 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (phenylmethyl) dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)OCc1ccccc1
#
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
 WZT  WZT  "(phenylmethyl) dihydrogen phosphate"  ligand  21  12  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WZT
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
 WZT  O   O  OH1   0  -0.740  -18.8143   -6.9061   5.7580
 WZT  C1  C  CH2   0  -0.271  -19.0169   -9.0651   7.9559
 WZT  C2  C  CR6   0   0.108  -18.9582  -10.4655   8.4889
 WZT  C3  C  CR16  0  -0.299  -18.6617  -10.7013   9.8260
 WZT  C4  C  CR16  0  -0.240  -18.6193  -11.9990  10.3226
 WZT  C5  C  CR16  0  -0.260  -18.8672  -13.0721   9.4796
 WZT  C6  C  CR16  0  -0.240  -19.1584  -12.8439   8.1389
 WZT  C7  C  CR16  0  -0.287  -19.2035  -11.5489   7.6468
 WZT  O1  O  O2    0  -0.577  -17.9473   -8.8639   7.0168
 WZT  O2  O  OH1   0  -0.726  -16.7378   -8.2246   5.0575
 WZT  O3  O  O     0  -0.701  -19.1160   -9.2466   4.6904
 WZT  P1  P  P     0   1.442  -18.2526   -8.3894   5.5288
 WZT  H1  H  HOH1  0   0.495  -19.4534   -6.6176   5.0930
 WZT  H2  H  HCH2  0   0.266  -18.8918   -8.3385   8.7594
 WZT  H3  H  HCH2  0   0.251  -19.9896   -8.8789   7.4928
 WZT  H4  H  HCR6  0   0.256  -18.4642   -9.8664  10.4880
 WZT  H5  H  HCR6  0   0.257  -18.3900  -12.1692  11.3666
 WZT  H6  H  HCR6  0   0.257  -18.8345  -14.0838   9.8630
 WZT  H7  H  HCR6  0   0.256  -19.3533  -13.6782   7.4775
 WZT  H8  H  HCR6  0   0.251  -19.4339  -11.3785   6.6016
 WZT  H9  H  HOH1  0   0.500  -16.6100   -8.3236   4.1047

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
 WZT  O3  P1  double    1.477  0.020  1.477
 WZT  O2  P1  single    1.595  0.020  1.595
 WZT  P1  O   single    1.603  0.020  1.603
 WZT  P1  O1  single    1.591  0.020  1.591
 WZT  O1  C1  single    1.437  0.020  1.437
 WZT  C7  C6  aromatic  1.386  0.020  1.386
 WZT  C7  C2  aromatic  1.394  0.020  1.394
 WZT  C1  C2  single    1.500  0.020  1.500
 WZT  C6  C5  aromatic  1.391  0.020  1.391
 WZT  C2  C3  aromatic  1.390  0.020  1.390
 WZT  C5  C4  aromatic  1.387  0.020  1.387
 WZT  C3  C4  aromatic  1.390  0.020  1.390
 WZT  O   H1  single    0.850  0.020  0.980
 WZT  C1  H2  single    0.970  0.020  1.090
 WZT  C1  H3  single    0.970  0.020  1.090
 WZT  C3  H4  single    0.930  0.020  1.080
 WZT  C4  H5  single    0.930  0.020  1.080
 WZT  C5  H6  single    0.930  0.020  1.080
 WZT  C6  H7  single    0.930  0.020  1.080
 WZT  C7  H8  single    0.930  0.020  1.080
 WZT  O2  H9  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
 WZT  H1  O   P1  114.18  3.000
 WZT  H3  C1  H2  107.50  3.000
 WZT  H3  C1  O1  111.19  3.000
 WZT  H2  C1  O1  107.63  3.000
 WZT  H3  C1  C2  110.15  3.000
 WZT  H2  C1  C2  110.84  3.000
 WZT  O1  C1  C2  109.50  3.000
 WZT  C7  C2  C3  119.13  3.000
 WZT  C3  C2  C1  120.58  3.000
 WZT  C7  C2  C1  120.28  3.000
 WZT  H4  C3  C4  119.70  3.000
 WZT  H4  C3  C2  119.73  3.000
 WZT  C4  C3  C2  120.57  3.000
 WZT  H5  C4  C5  120.16  3.000
 WZT  H5  C4  C3  119.86  3.000
 WZT  C5  C4  C3  119.98  3.000
 WZT  H6  C5  C6  120.08  3.000
 WZT  H6  C5  C4  120.17  3.000
 WZT  C6  C5  C4  119.76  3.000
 WZT  H7  C6  C7  119.83  3.000
 WZT  H7  C6  C5  120.02  3.000
 WZT  C7  C6  C5  120.15  3.000
 WZT  H8  C7  C6  119.75  3.000
 WZT  H8  C7  C2  119.85  3.000
 WZT  C6  C7  C2  120.40  3.000
 WZT  P1  O1  C1  120.65  3.000
 WZT  H9  O2  P1  113.97  3.000
 WZT  O3  P1  O2  116.57  3.000
 WZT  O2  P1  O1   97.17  3.000
 WZT  O3  P1  O1  118.02  3.000
 WZT  O1  P1  O   102.09  3.000
 WZT  O2  P1  O   106.23  3.000
 WZT  O3  P1  O   114.41  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
 WZT  CONST_01  C5  C6  C7  C2     0.00   0.0  0
 WZT  CONST_02  C5  C4  C3  C2     0.00   0.0  0
 WZT  CONST_03  C6  C7  C2  C3     0.00   0.0  0
 WZT  CONST_04  C6  C5  C4  C3     0.00   0.0  0
 WZT  CONST_05  C7  C6  C5  C4     0.00   0.0  0
 WZT  CONST_06  C7  C2  C3  C4     0.00   0.0  0
 WZT  CONST_07  C6  C7  C2  C1   180.00   0.0  0
 WZT  CONST_08  C4  C3  C2  C1   180.00   0.0  0
 WZT  CONST_09  H7  C6  C7  C2   180.00   0.0  0
 WZT  CONST_10  H5  C4  C3  C2   180.00   0.0  0
 WZT  CONST_11  H8  C7  C2  C3   180.00   0.0  0
 WZT  CONST_12  H6  C5  C4  C3   180.00   0.0  0
 WZT  CONST_13  H7  C6  C5  C4   180.00   0.0  0
 WZT  CONST_14  H8  C7  C6  C5   180.00   0.0  0
 WZT  CONST_15  H4  C3  C4  C5   180.00   0.0  0
 WZT  CONST_16  H5  C4  C5  C6   180.00   0.0  0
 WZT  CONST_17  H6  C5  C6  C7   180.00   0.0  0
 WZT  CONST_18  H4  C3  C2  C7   180.00   0.0  0
 WZT  Var_01    O1  C1  C2  C3   113.51  30.0  2
 WZT  Var_02    O1  C1  C2  C7   -66.61  30.0  2
 WZT  Var_03    H2  C1  C2  C3    -5.08  30.0  2
 WZT  Var_04    H3  C1  C2  C3  -123.92  30.0  2
 WZT  Var_05    H2  C1  C2  C7   174.80  30.0  2
 WZT  Var_06    H3  C1  C2  C7    55.96  30.0  2
 WZT  Var_07    P1  O1  C1  C2   123.54  30.0  1
 WZT  Var_08    C1  O1  P1  O     66.79  30.0  3
 WZT  Var_09    O3  P1  O1  C1   -59.56  30.0  2
 WZT  Var_10    O2  P1  O1  C1   175.16  30.0  2
 WZT  Var_11    H2  C1  O1  P1  -115.89  30.0  3
 WZT  Var_12    H3  C1  O1  P1     1.60  30.0  3

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
 WZT  plan-1  C1  0.020
 WZT  plan-1  C2  0.020
 WZT  plan-1  C3  0.020
 WZT  plan-1  C4  0.020
 WZT  plan-1  C5  0.020
 WZT  plan-1  C6  0.020
 WZT  plan-1  C7  0.020
 WZT  plan-1  H4  0.020
 WZT  plan-1  H5  0.020
 WZT  plan-1  H6  0.020
 WZT  plan-1  H7  0.020
 WZT  plan-1  H8  0.020

