# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:55:29 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: [(2R)-2-hydroxypropyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)C[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
 TB6  TB6  '[(2R)-2-hydroxypropyl]phosphonic acid'  ligand  15  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TB6
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
 TB6  C1    C  CH3    0  -0.686   3.0133  -0.8641  -0.1571
 TB6  C2    C  CH1    0   0.059   1.7365  -0.1153   0.2104
 TB6  C6    C  CH2    0  -0.726   0.5246  -0.6538  -0.5276
 TB6  P7    P  P      0   1.163  -1.1448  -0.0266   0.0256
 TB6  O10   O  OH1    0  -0.673   1.8738   1.2690  -0.0751
 TB6  O12   O  OP    -1  -0.910  -1.2549   1.4363  -0.4169
 TB6  O13   O  OP    -1  -0.922  -2.1363  -0.9512  -0.7017
 TB6  O14   O  O      0  -0.917  -1.1404  -0.2131   1.5515
 TB6  H1    H  HCH3   0   0.217   3.8825  -0.4691   0.3770
 TB6  H1A   H  HCH3   0   0.216   2.9287  -1.9215   0.0981
 TB6  H1B   H  HCH3   0   0.212   3.2147  -0.7939  -1.2286
 TB6  H2    H  HCH1   0   0.167   1.5574  -0.2576   1.2861
 TB6  H6    H  HCH2   0   0.182   0.6585  -0.4937  -1.6058
 TB6  H6A   H  HCH2   0   0.186   0.5261  -1.7410  -0.3903
 TB6  HO10  H  HOH1   0   0.433   2.6779   1.5750   0.3553

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
 TB6  C1   C2    single  1.525  0.020  1.525
 TB6  C1   H1    single  0.970  0.020  1.090
 TB6  C1   H1A   single  0.970  0.020  1.090
 TB6  C1   H1B   single  0.970  0.020  1.090
 TB6  C6   C2    single  1.518  0.020  1.518
 TB6  C2   O10   single  1.420  0.020  1.420
 TB6  C2   H2    single  0.970  0.020  1.090
 TB6  C6   P7    single  1.867  0.020  1.867
 TB6  C6   H6    single  0.970  0.020  1.090
 TB6  C6   H6A   single  0.970  0.020  1.090
 TB6  O14  P7    deloc   1.537  0.020  1.537
 TB6  P7   O12   deloc   1.532  0.020  1.532
 TB6  P7   O13   deloc   1.538  0.020  1.538
 TB6  O10  HO10  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
 TB6  H1B   C1   H1A  107.82  3.000
 TB6  H1B   C1   H1   108.01  3.000
 TB6  H1A   C1   H1   107.30  3.000
 TB6  H1B   C1   C2   111.04  3.000
 TB6  H1A   C1   C2   110.77  3.000
 TB6  H1    C1   C2   111.73  3.000
 TB6  H2    C2   O10  109.79  3.000
 TB6  H2    C2   C6   107.44  3.000
 TB6  O10   C2   C6   108.98  3.000
 TB6  H2    C2   C1   107.97  3.000
 TB6  O10   C2   C1   110.44  3.000
 TB6  C6    C2   C1   112.15  3.000
 TB6  H6A   C6   H6   105.51  3.000
 TB6  H6A   C6   P7   107.30  3.000
 TB6  H6    C6   P7   110.55  3.000
 TB6  H6A   C6   C2   106.86  3.000
 TB6  H6    C6   C2   109.17  3.000
 TB6  P7    C6   C2   116.79  3.000
 TB6  O14   P7   O13  113.47  3.000
 TB6  O13   P7   O12  113.01  3.000
 TB6  O14   P7   O12  113.75  3.000
 TB6  O13   P7   C6   103.55  3.000
 TB6  O12   P7   C6   107.42  3.000
 TB6  O14   P7   C6   104.53  3.000
 TB6  HO10  O10  C2   107.51  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
 TB6  Var_01  O14  P7  C6  C2  -50.04  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
 TB6  chir_01  C2  C1  C6  O10  positiv

