# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:53:01 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: [(1R)-1-hydroxypropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](O)[P](O)(O)=O
#
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
 FFQ  FFQ  '[(1R)-1-hydroxypropyl]phosphonic acid'  ligand  15  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FFQ
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
 FFQ  C1   C  CH2    0  -0.420   1.7519   0.7832  -0.1253
 FFQ  O1   O  OH1    0  -0.726   1.1601  -1.5728  -0.1818
 FFQ  P1   P  P      0   1.154  -0.9914  -0.0203  -0.0994
 FFQ  C2   C  CH1    0  -0.240   0.8087  -0.3055   0.3697
 FFQ  O2   O  OP    -1  -0.889  -1.2010   1.4829  -0.2907
 FFQ  C3   C  CH3    0  -0.660   3.2162   0.5078   0.1929
 FFQ  O3   O  O      0  -0.905  -1.0305  -0.8359  -1.4199
 FFQ  O4   O  OP    -1  -0.899  -1.8442  -0.6368   1.0132
 FFQ  H    H  HCH2   0   0.189   1.6254   0.9089  -1.2063
 FFQ  H2   H  HOH1   0   0.414   0.4942  -1.6523  -0.8993
 FFQ  H1   H  HCH1   0   0.160   0.9119  -0.3693   1.4633
 FFQ  H20  H  HCH3   0   0.203   3.3710   0.4057   1.2699
 FFQ  HO2  H  HCH3   0   0.212   3.5560  -0.4157  -0.2768
 FFQ  H3   H  HCH3   0   0.213   3.8653   1.3131  -0.1566
 FFQ  H3B  H  HCH2   0   0.194   1.4476   1.7318   0.3230

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
 FFQ  C1  C2   single  1.523  0.020  1.523
 FFQ  C1  H    single  0.970  0.020  1.090
 FFQ  O1  C2   single  1.426  0.020  1.426
 FFQ  O1  H2   single  0.850  0.020  0.980
 FFQ  P1  O4   deloc   1.531  0.020  1.531
 FFQ  P1  O2   deloc   1.530  0.020  1.530
 FFQ  C2  P1   single  1.882  0.020  1.882
 FFQ  C2  H1   single  0.970  0.020  1.090
 FFQ  C3  C1   single  1.524  0.020  1.524
 FFQ  C3  H20  single  0.970  0.020  1.090
 FFQ  C3  HO2  single  0.970  0.020  1.090
 FFQ  C3  H3   single  0.970  0.020  1.090
 FFQ  O3  P1   deloc   1.553  0.020  1.553
 FFQ  C1  H3B  single  0.970  0.020  1.090

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
 FFQ  H3B  C1  H    105.86  3.000
 FFQ  H3B  C1  C3   109.81  3.000
 FFQ  H    C1  C3   109.74  3.000
 FFQ  H3B  C1  C2   108.35  3.000
 FFQ  C3   C1  C2   113.46  3.000
 FFQ  H    C1  C2   109.34  3.000
 FFQ  H2   O1  C2   100.80  3.000
 FFQ  O4   P1  O3   113.10  3.000
 FFQ  O3   P1  O2   113.98  3.000
 FFQ  O4   P1  O2   114.21  3.000
 FFQ  O3   P1  C2    99.00  3.000
 FFQ  O2   P1  C2   108.13  3.000
 FFQ  O4   P1  C2   106.89  3.000
 FFQ  H1   C2  P1   110.26  3.000
 FFQ  H1   C2  O1   108.04  3.000
 FFQ  P1   C2  O1   105.90  3.000
 FFQ  H1   C2  C1   107.85  3.000
 FFQ  P1   C2  C1   113.76  3.000
 FFQ  O1   C2  C1   110.91  3.000
 FFQ  H3   C3  HO2  107.55  3.000
 FFQ  H3   C3  H20  107.47  3.000
 FFQ  HO2  C3  H20  107.53  3.000
 FFQ  H3   C3  C1   111.79  3.000
 FFQ  HO2  C3  C1   111.26  3.000
 FFQ  H20  C3  C1   111.03  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
 FFQ  Var_01  H20  C3  C1  C2  -58.91  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FFQ  chir_01  C2  C1  O1  P1  positiv

