# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:27:17 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: propan-2-yl hydrogen (R)-ethylphosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[P](O)(=O)OC(C)C
#
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
 H9A  H9A  'propan-2-yl hydrogen (R)-ethylphosphonate'  ligand  21  9  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H9A
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
 H9A  P1   P  P      0   1.265   0.6554  -0.0628   0.3667
 H9A  O1   O  O      0  -0.816   0.8353  -1.1247   1.4237
 H9A  O2   O  O2     0  -0.638  -0.7237  -0.3827  -0.4922
 H9A  CM   C  CH1    0   0.050  -1.9805  -0.1405   0.1335
 H9A  CM2  C  CH3    0  -0.662  -2.5753   1.1531  -0.3972
 H9A  CM1  C  CH3    0  -0.665  -2.8811  -1.3350  -0.1250
 H9A  C1   C  CH2    0  -0.704   1.8561  -0.3130  -0.9853
 H9A  C2   C  CH3    0  -0.671   3.2839  -0.0614  -0.5097
 H9A  O3   O  OP    -1  -0.818   0.6526   1.3826   0.8025
 H9A  H1   H  HCH1   0   0.196  -1.8553  -0.0415   1.2192
 H9A  H2   H  HCH3   0   0.213  -2.7473   1.0928  -1.4741
 H9A  H3   H  HCH3   0   0.215  -3.5319   1.3651   0.0826
 H9A  H4   H  HCH3   0   0.232  -1.9048   1.9894  -0.2007
 H9A  H5   H  HCH3   0   0.217  -3.0249  -1.4941  -1.1959
 H9A  H6   H  HCH3   0   0.229  -2.4593  -2.2458   0.3019
 H9A  H7   H  HCH3   0   0.218  -3.8634  -1.1790   0.3232
 H9A  H8   H  HCH2   0   0.233   1.7660  -1.3314  -1.3718
 H9A  H9   H  HCH2   0   0.232   1.6159   0.3595  -1.8126
 H9A  H10  H  HCH3   0   0.230   4.0029  -0.2209  -1.3138
 H9A  H11  H  HCH3   0   0.221   3.4070   0.9623  -0.1547
 H9A  H12  H  HCH3   0   0.221   3.5521  -0.7294   0.3093

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
 H9A  C1   C2   single  1.526  0.020  1.526
 H9A  C1   P1   single  1.825  0.020  1.825
 H9A  O1   P1   deloc   1.509  0.020  1.509
 H9A  P1   O2   single  1.656  0.020  1.656
 H9A  O2   CM   single  1.425  0.020  1.425
 H9A  CM2  CM   single  1.519  0.020  1.519
 H9A  CM   CM1  single  1.518  0.020  1.518
 H9A  P1   O3   deloc   1.510  0.020  1.510
 H9A  CM   H1   single  0.970  0.020  1.090
 H9A  CM2  H2   single  0.970  0.020  1.090
 H9A  CM2  H3   single  0.970  0.020  1.090
 H9A  CM2  H4   single  0.970  0.020  1.090
 H9A  CM1  H5   single  0.970  0.020  1.090
 H9A  CM1  H6   single  0.970  0.020  1.090
 H9A  CM1  H7   single  0.970  0.020  1.090
 H9A  C1   H8   single  0.970  0.020  1.090
 H9A  C1   H9   single  0.970  0.020  1.090
 H9A  C2   H10  single  0.970  0.020  1.090
 H9A  C2   H11  single  0.970  0.020  1.090
 H9A  C2   H12  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
 H9A  O3   P1   C1   110.26  3.000
 H9A  O3   P1   O2   109.46  3.000
 H9A  C1   P1   O2    97.88  3.000
 H9A  O3   P1   O1   118.15  3.000
 H9A  O2   P1   O1   109.07  3.000
 H9A  C1   P1   O1   110.11  3.000
 H9A  CM   O2   P1   118.30  3.000
 H9A  H1   CM   CM1  107.89  3.000
 H9A  H1   CM   CM2  108.27  3.000
 H9A  CM1  CM   CM2  112.22  3.000
 H9A  H1   CM   O2   110.44  3.000
 H9A  CM1  CM   O2   108.35  3.000
 H9A  CM2  CM   O2   109.67  3.000
 H9A  H4   CM2  H3   108.12  3.000
 H9A  H4   CM2  H2   108.49  3.000
 H9A  H3   CM2  H2   107.83  3.000
 H9A  H4   CM2  CM   110.46  3.000
 H9A  H3   CM2  CM   110.80  3.000
 H9A  H2   CM2  CM   111.04  3.000
 H9A  H7   CM1  H6   107.87  3.000
 H9A  H7   CM1  H5   107.77  3.000
 H9A  H6   CM1  H5   108.25  3.000
 H9A  H7   CM1  CM   110.59  3.000
 H9A  H6   CM1  CM   111.16  3.000
 H9A  H5   CM1  CM   111.08  3.000
 H9A  H9   C1   H8   106.71  3.000
 H9A  H9   C1   C2   109.88  3.000
 H9A  H8   C1   C2   109.94  3.000
 H9A  H9   C1   P1   109.38  3.000
 H9A  H8   C1   P1   109.60  3.000
 H9A  C2   C1   P1   111.23  3.000
 H9A  H12  C2   H11  107.62  3.000
 H9A  H12  C2   H10  107.58  3.000
 H9A  H11  C2   H10  107.64  3.000
 H9A  H12  C2   C1   111.30  3.000
 H9A  H11  C2   C1   111.22  3.000
 H9A  H10  C2   C1   111.29  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
 H9A  Var_01  CM2  CM   O2  P1   102.76  30.0  3
 H9A  Var_02  C2   C1   P1  O1   -67.26  30.0  1
 H9A  Var_03  C1   P1   O2  CM  -172.07  30.0  1
 H9A  Var_04  H10  C2   C1  P1   179.40  30.0  3
 H9A  Var_05  H2   CM2  CM  O2    61.13  30.0  3
 H9A  Var_06  H5   CM1  CM  O2   -59.27  30.0  3

