# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:00:10 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: ethyl hydrogen (R)-phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P@@H](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
 ATJ  ATJ  'ethyl hydrogen (R)-phosphonate'  ligand  13  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ATJ
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
 ATJ  P     P  P     0   1.153   1.9763  -5.0153  -0.2595
 ATJ  OA1   O  OH1   0  -0.737   0.3947  -5.1774  -0.0955
 ATJ  O1    O  O     0  -0.716   2.6230  -5.7246  -1.3883
 ATJ  O2B   O  O2    0  -0.589   2.1474  -3.4199  -0.2807
 ATJ  C2B   C  CH2   0  -0.172   3.4489  -2.8512  -0.5080
 ATJ  C1B   C  CH3   0  -0.683   3.3620  -1.3603  -0.2945
 ATJ  H1A1  H  HOH1  0   0.498  -0.1068  -5.0682  -0.9158
 ATJ  H2B1  H  HCH2  0   0.231   4.1759  -3.2922   0.1804
 ATJ  H2B2  H  HCH2  0   0.235   3.7733  -3.0772  -1.5255
 ATJ  H1B1  H  HCH3  0   0.238   4.3378  -0.9130  -0.4832
 ATJ  H1B2  H  HCH3  0   0.236   2.6463  -0.9031  -0.9777
 ATJ  H1B3  H  HCH3  0   0.236   3.0728  -1.1193   0.7280
 ATJ  HP1   H  H     0   0.071   2.3997  -5.4144   1.0137

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
 ATJ  P    OA1   single  1.598  0.020  1.598
 ATJ  P    O1    double  1.482  0.020  1.482
 ATJ  P    O2B   single  1.605  0.020  1.605
 ATJ  OA1  H1A1  single  0.832  0.020  0.971
 ATJ  O2B  C2B   single  1.438  0.020  1.438
 ATJ  C2B  C1B   single  1.509  0.020  1.509
 ATJ  C2B  H2B1  single  0.939  0.020  1.096
 ATJ  C2B  H2B2  single  0.939  0.020  1.096
 ATJ  C1B  H1B1  single  0.939  0.020  1.096
 ATJ  C1B  H1B2  single  0.939  0.020  1.096
 ATJ  C1B  H1B3  single  0.939  0.020  1.096
 ATJ  HP1  P     single  1.209  0.020  1.412

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
 ATJ  HP1   P    O2B   105.26  3.000
 ATJ  HP1   P    O1    115.11  3.000
 ATJ  O2B   P    O1    114.79  3.000
 ATJ  HP1   P    OA1   100.20  3.000
 ATJ  O2B   P    OA1   101.99  3.000
 ATJ  O1    P    OA1   117.48  3.000
 ATJ  H1A1  OA1  P     114.48  3.000
 ATJ  C2B   O2B  P     119.45  3.000
 ATJ  H2B2  C2B  H2B1  107.79  3.000
 ATJ  H2B2  C2B  C1B   110.71  3.000
 ATJ  H2B1  C2B  C1B   110.33  3.000
 ATJ  H2B2  C2B  O2B   109.53  3.000
 ATJ  H2B1  C2B  O2B   110.03  3.000
 ATJ  C1B   C2B  O2B   108.44  3.000
 ATJ  H1B3  C1B  H1B2  108.73  3.000
 ATJ  H1B3  C1B  H1B1  108.02  3.000
 ATJ  H1B2  C1B  H1B1  107.89  3.000
 ATJ  H1B3  C1B  C2B   111.51  3.000
 ATJ  H1B2  C1B  C2B   111.32  3.000
 ATJ  H1B1  C1B  C2B   109.24  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
 ATJ  Var_01  C1B   C2B  O2B  P    -172.50  30.0  3
 ATJ  Var_02  H1B1  C1B  C2B  O2B  -178.87  30.0  3
 ATJ  Var_03  HP1   P    O2B  C2B    79.95  30.0  2

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
 ATJ  chir_01  P  OA1  O1  O2B  both

