# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:14:34 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: dimethyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[P](O)(=O)OC
#
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
 KFG  KFG  'dimethyl hydrogen phosphate'  ligand  14  7  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KFG
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
 KFG  C01   C  CH3   0  -0.416   2.5329   0.3493   0.1685
 KFG  C07   C  CH3   0  -0.416  -2.5592   0.3460   0.1568
 KFG  O02   O  O2    0  -0.578   1.1788   0.6028   0.5592
 KFG  O04   O  O     0  -0.712  -0.0083   0.0191  -1.7007
 KFG  O05   O  OH1   0  -0.745  -0.0118  -1.6457   0.1790
 KFG  O06   O  O2    0  -0.578  -1.2072   0.6017   0.5531
 KFG  P03   P  P     0   1.472  -0.0120  -0.0997  -0.2306
 KFG  H012  H  HCH3  0   0.239   2.7923  -0.7020   0.2960
 KFG  H013  H  HCH3  0   0.241   2.7077   0.6414  -0.8665
 KFG  H011  H  HCH3  0   0.258   3.1637   0.9488   0.8187
 KFG  H073  H  HCH3  0   0.242  -2.7319   0.6452  -0.8766
 KFG  H071  H  HCH3  0   0.239  -2.8157  -0.7072   0.2759
 KFG  H072  H  HCH3  0   0.258  -3.1942   0.9386   0.8091
 KFG  H1    H  HOH1  0   0.496  -0.0117  -1.8315   1.1277

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
 KFG  O04  P03   double  1.475  0.020  1.475
 KFG  O06  P03   single  1.592  0.020  1.592
 KFG  O06  C07   single  1.432  0.020  1.432
 KFG  O02  C01   single  1.432  0.020  1.432
 KFG  O02  P03   single  1.592  0.020  1.592
 KFG  P03  O05   single  1.599  0.020  1.599
 KFG  C01  H012  single  0.970  0.020  1.090
 KFG  C01  H013  single  0.970  0.020  1.090
 KFG  C01  H011  single  0.970  0.020  1.090
 KFG  C07  H073  single  0.970  0.020  1.090
 KFG  C07  H071  single  0.970  0.020  1.090
 KFG  C07  H072  single  0.970  0.020  1.090
 KFG  O05  H1    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
 KFG  H011  C01  H013  109.12  3.000
 KFG  H011  C01  H012  108.90  3.000
 KFG  H013  C01  H012  109.35  3.000
 KFG  H011  C01  O02   106.74  3.000
 KFG  H013  C01  O02   111.31  3.000
 KFG  H012  C01  O02   111.33  3.000
 KFG  H072  C07  H071  108.89  3.000
 KFG  H072  C07  H073  109.09  3.000
 KFG  H071  C07  H073  109.36  3.000
 KFG  H072  C07  O06   106.76  3.000
 KFG  H071  C07  O06   111.36  3.000
 KFG  H073  C07  O06   111.29  3.000
 KFG  P03   O02  C01   119.59  3.000
 KFG  H1    O05  P03   115.92  3.000
 KFG  P03   O06  C07   119.60  3.000
 KFG  O06   P03  O05   107.45  3.000
 KFG  O05   P03  O04   109.46  3.000
 KFG  O06   P03  O04   117.20  3.000
 KFG  O05   P03  O02   107.42  3.000
 KFG  O06   P03  O02    97.06  3.000
 KFG  O04   P03  O02   117.20  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
 KFG  Var_01  O04   P03  O02  C01  -51.10  30.0  3
 KFG  Var_02  H073  C07  O06  P03  -59.90  30.0  3
 KFG  Var_03  H012  C01  O02  P03  -62.89  30.0  3

