# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 19:54:14 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: methyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[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
 KOP  KOP  'methyl dihydrogen phosphate'  ligand  9  6  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KOP
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
 KOP  P    P  P      0   1.218   0.4086   0.0308   0.0492
 KOP  C1   C  CH3    0  -0.382  -2.2356   0.0321  -0.0793
 KOP  O4   O  O2     0  -0.654  -1.0624   0.5262  -0.6555
 KOP  O1P  O  O      0  -0.910   0.3633   0.5639   1.4780
 KOP  O2P  O  OP    -1  -0.911   0.3998  -1.4919  -0.0473
 KOP  O3P  O  OP    -1  -0.904   1.4089   0.7279  -0.8645
 KOP  H1   H  HCH3   0   0.175  -2.3282  -1.0568  -0.1745
 KOP  H1A  H  HCH3   0   0.175  -2.3141   0.2690   0.9889
 KOP  H1B  H  HCH3   0   0.193  -3.0992   0.4810  -0.5791

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
 KOP  P   O4   single  1.705  0.020  1.705
 KOP  P   O1P  deloc   1.526  0.020  1.526
 KOP  P   O2P  deloc   1.526  0.020  1.526
 KOP  P   O3P  deloc   1.524  0.020  1.524
 KOP  C1  O4   single  1.397  0.020  1.397
 KOP  C1  H1   single  0.970  0.020  1.090
 KOP  C1  H1A  single  0.970  0.020  1.090
 KOP  C1  H1B  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
 KOP  O3P  P   O2P  114.99  3.000
 KOP  O3P  P   O1P  114.91  3.000
 KOP  O2P  P   O1P  114.06  3.000
 KOP  O3P  P   O4   100.70  3.000
 KOP  O2P  P   O4   105.01  3.000
 KOP  O1P  P   O4   105.07  3.000
 KOP  H1B  C1  H1A  107.45  3.000
 KOP  H1B  C1  H1   107.51  3.000
 KOP  H1A  C1  H1   107.03  3.000
 KOP  H1B  C1  O4   109.23  3.000
 KOP  H1A  C1  O4   112.66  3.000
 KOP  H1   C1  O4   112.71  3.000
 KOP  C1   O4  P    116.83  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
 KOP  Var_01  O1P  P   O4  C1  -61.98  30.0  3
 KOP  Var_02  H1   C1  O4  P   -64.53  30.0  3

