# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:26:01 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  17  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.681   3.0203  -0.8326  -0.1954
 TB6  C2    C  CH1   0   0.043   1.7491  -0.1766   0.3206
 TB6  C6    C  CH2   0  -0.772   0.5265  -0.7075  -0.4144
 TB6  P7    P  P     0   1.375  -1.0150   0.0442   0.1512
 TB6  O10   O  OH1   0  -0.666   1.7681   1.2247   0.1412
 TB6  O12   O  OH1   0  -0.746  -1.2018   1.4731  -0.5623
 TB6  O13   O  OH1   0  -0.750  -2.0813  -0.9431  -0.5462
 TB6  O14   O  O     0  -0.722  -1.1601   0.2080   1.6184
 TB6  H1    H  HCH3  0   0.238   3.8956  -0.4453   0.3296
 TB6  H1A   H  HCH3  0   0.230   2.9935  -1.9112  -0.0375
 TB6  H1B   H  HCH3  0   0.228   3.1506  -0.6483  -1.2632
 TB6  H2    H  HCH1  0   0.214   1.6384  -0.4230   1.3845
 TB6  H6    H  HCH2  0   0.285   0.6305  -0.5676  -1.4947
 TB6  H6A   H  HCH2  0   0.294   0.4482  -1.7834  -0.2431
 TB6  HO10  H  HOH1  0   0.453   2.5073   1.5825   0.6435
 TB6  HO12  H  HOH1  0   0.487  -1.0854   1.4733  -1.5211
 TB6  HO13  H  HOH1  0   0.490  -3.0041  -0.7231  -0.3601

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  1.521  0.020  1.521
 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  1.522  0.020  1.522
 TB6  C2   O10   single  1.413  0.020  1.413
 TB6  C2   H2    single  0.970  0.020  1.090
 TB6  C6   P7    single  1.806  0.020  1.806
 TB6  C6   H6    single  0.970  0.020  1.090
 TB6  C6   H6A   single  0.970  0.020  1.090
 TB6  O14  P7    double  1.483  0.020  1.483
 TB6  P7   O12   single  1.608  0.020  1.608
 TB6  P7   O13   single  1.612  0.020  1.612
 TB6  O10  HO10  single  0.850  0.020  0.980
 TB6  O12  HO12  single  0.850  0.020  0.980
 TB6  O13  HO13  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  108.16  3.000
 TB6  H1B   C1   H1   108.35  3.000
 TB6  H1A   C1   H1   107.52  3.000
 TB6  H1B   C1   C2   111.04  3.000
 TB6  H1A   C1   C2   110.92  3.000
 TB6  H1    C1   C2   110.73  3.000
 TB6  H2    C2   O10  110.31  3.000
 TB6  H2    C2   C6   107.98  3.000
 TB6  O10   C2   C6   107.18  3.000
 TB6  H2    C2   C1   108.44  3.000
 TB6  O10   C2   C1   111.93  3.000
 TB6  C6    C2   C1   110.92  3.000
 TB6  H6A   C6   H6   106.72  3.000
 TB6  H6A   C6   P7   107.44  3.000
 TB6  H6    C6   P7   109.70  3.000
 TB6  H6A   C6   C2   108.99  3.000
 TB6  H6    C6   C2   110.84  3.000
 TB6  P7    C6   C2   112.90  3.000
 TB6  O14   P7   O13  115.52  3.000
 TB6  O13   P7   O12  105.99  3.000
 TB6  O14   P7   O12  109.23  3.000
 TB6  O13   P7   C6   100.03  3.000
 TB6  O12   P7   C6   109.27  3.000
 TB6  O14   P7   C6   116.06  3.000
 TB6  HO10  O10  C2   108.22  3.000
 TB6  HO12  O12  P7   115.26  3.000
 TB6  HO13  O13  P7   114.13  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  -42.67  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

