# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:13:16 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  11  6  .  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_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   1.455   0.3693  -0.0063   0.1792
 KOP  C1    C  CH3   0  -0.415  -2.2333   0.0744  -0.0373
 KOP  O4    O  O2    0  -0.583  -0.9602   0.4239  -0.5884
 KOP  O1P   O  O     0  -0.713   0.4338   0.3045   1.6195
 KOP  O2P   O  OH1   0  -0.743   0.5491  -1.5809  -0.0331
 KOP  O3P   O  OH1   0  -0.734   1.3923   0.7365  -0.7914
 KOP  H1    H  HCH3  0   0.237  -2.3396  -1.0056   0.0724
 KOP  H1A   H  HCH3  0   0.240  -2.3897   0.5521   0.9298
 KOP  H1B   H  HCH3  0   0.256  -2.9860   0.4305  -0.7346
 KOP  HO2P  H  HOH1  0   0.495   0.5714  -1.8798  -0.9520
 KOP  HO3P  H  HOH1  0   0.504   2.3127   0.7010  -0.4986

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  1.594  0.020  1.594
 KOP  P    O1P   double  1.475  0.020  1.475
 KOP  P    O2P   single  1.599  0.020  1.599
 KOP  P    O3P   single  1.594  0.020  1.594
 KOP  C1   O4    single  1.431  0.020  1.431
 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
 KOP  O2P  HO2P  single  0.850  0.020  0.980
 KOP  O3P  HO3P  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
 KOP  O3P   P    O2P  107.82  3.000
 KOP  O3P   P    O1P  117.93  3.000
 KOP  O2P   P    O1P  109.41  3.000
 KOP  O3P   P    O4    96.68  3.000
 KOP  O2P   P    O4   107.19  3.000
 KOP  O1P   P    O4   116.73  3.000
 KOP  H1B   C1   H1A  109.06  3.000
 KOP  H1B   C1   H1   108.76  3.000
 KOP  H1A   C1   H1   109.32  3.000
 KOP  H1B   C1   O4   106.81  3.000
 KOP  H1A   C1   O4   111.25  3.000
 KOP  H1    C1   O4   111.55  3.000
 KOP  C1    O4   P    119.38  3.000
 KOP  HO2P  O2P  P    115.68  3.000
 KOP  HO3P  O3P  P    114.18  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  -49.39  30.0  1
 KOP  Var_02  H1   C1  O4  P   -59.24  30.0  3

