# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:28:25 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: ethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[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
 EFS  EFS  'ethyl dihydrogen phosphate'  ligand  14  7  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EFS
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
 EFS  C12   C  CH3   0  -0.685  -0.2650   0.2693   3.0769
 EFS  C11   C  CH2   0  -0.177   0.3084  -0.3339   1.8194
 EFS  O2    O  O2    0  -0.587  -0.3402   0.2754   0.6867
 EFS  P     P  P     0   1.455   0.0698  -0.1600  -0.7899
 EFS  O4    O  OH1   0  -0.734  -0.9678   0.7754  -1.5597
 EFS  O1    O  OH1   0  -0.744   1.5379   0.4150  -1.0596
 EFS  O3    O  O     0  -0.714   0.0458  -1.6031  -1.0951
 EFS  H121  H  HCH3  0   0.240   0.2151  -0.1873   3.9420
 EFS  H122  H  HCH3  0   0.238  -0.0876   1.3435   3.1224
 EFS  H123  H  HCH3  0   0.238  -1.3369   0.0881   3.1533
 EFS  H111  H  HCH2  0   0.235   1.3855  -0.1577   1.7672
 EFS  H112  H  HCH2  0   0.237   0.1423  -1.4129   1.7987
 EFS  HO4   H  HOH1  0   0.503  -1.0384   0.5864  -2.5049
 EFS  HO1   H  HOH1  0   0.495   1.6450   1.3676  -0.9347

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
 EFS  C12  C11   single  1.508  0.020  1.508
 EFS  C12  H121  single  0.970  0.020  1.090
 EFS  C12  H122  single  0.970  0.020  1.090
 EFS  C12  H123  single  0.970  0.020  1.090
 EFS  C11  O2    single  1.440  0.020  1.440
 EFS  C11  H111  single  0.970  0.020  1.090
 EFS  C11  H112  single  0.970  0.020  1.090
 EFS  O2   P     single  1.593  0.020  1.593
 EFS  P    O4    single  1.595  0.020  1.595
 EFS  P    O1    single  1.600  0.020  1.600
 EFS  P    O3    double  1.475  0.020  1.475
 EFS  O4   HO4   single  0.850  0.020  0.980
 EFS  O1   HO1   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
 EFS  H123  C12  H122  108.73  3.000
 EFS  H123  C12  H121  107.94  3.000
 EFS  H122  C12  H121  107.95  3.000
 EFS  H123  C12  C11   111.47  3.000
 EFS  H122  C12  C11   111.54  3.000
 EFS  H121  C12  C11   109.08  3.000
 EFS  H112  C11  H111  107.97  3.000
 EFS  H112  C11  O2    109.55  3.000
 EFS  H111  C11  O2    109.76  3.000
 EFS  H112  C11  C12   110.68  3.000
 EFS  H111  C11  C12   110.50  3.000
 EFS  O2    C11  C12   108.38  3.000
 EFS  P     O2   C11   119.82  3.000
 EFS  O3    P    O1    109.37  3.000
 EFS  O3    P    O4    117.60  3.000
 EFS  O1    P    O4    107.75  3.000
 EFS  O3    P    O2    117.06  3.000
 EFS  O1    P    O2    107.11  3.000
 EFS  O4    P    O2     96.87  3.000
 EFS  HO4   O4   P     113.88  3.000
 EFS  HO1   O1   P     115.73  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
 EFS  Var_01  O4    P    O2   C11  178.37  30.0  3
 EFS  Var_02  H121  C12  C11  O2   179.75  30.0  3
 EFS  Var_03  H111  C11  O2   P     58.88  30.0  1

