# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 15:05:50 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: phosphono methanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)OC=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
 XPO  XPO  'phosphono methanoate     '  ligand  8  7  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XPO
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
 XPO  C   C  C1   0   0.284   1.8011   0.1444  -0.0958
 XPO  O   O  O    0  -0.491   2.9512  -0.1161   0.1945
 XPO  P   P  P    0   1.232  -0.8926   0.0712  -0.0544
 XPO  O1  O  OP  -1  -0.858  -1.6861  -0.9475   0.7296
 XPO  O2  O  O2   0  -0.577   0.7778  -0.4361   0.4423
 XPO  O3  O  O    0  -0.868  -0.8428  -0.1103  -1.5560
 XPO  O4  O  OP  -1  -0.870  -0.9394   1.5001   0.4416
 XPO  H1  H  H    0   0.148   1.5705   0.9081  -0.8564

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
 XPO  O   C   double  1.214  0.020  1.214
 XPO  C   O2  single  1.294  0.020  1.294
 XPO  O3  P   deloc   1.513  0.020  1.513
 XPO  O2  P   single  1.815  0.020  1.815
 XPO  P   O1  deloc   1.511  0.020  1.511
 XPO  P   O4  deloc   1.513  0.020  1.513
 XPO  C   H1  single  0.930  0.020  1.080

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
 XPO  H1  C   O2  115.63  3.000
 XPO  H1  C   O   120.77  3.000
 XPO  O2  C   O   123.60  3.000
 XPO  O4  P   O3  116.07  3.000
 XPO  O4  P   O2  101.69  3.000
 XPO  O3  P   O2  101.99  3.000
 XPO  O4  P   O1  116.77  3.000
 XPO  O2  P   O1   98.80  3.000
 XPO  O3  P   O1  116.83  3.000
 XPO  P   O2  C   119.26  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
 XPO  Var_01  O3  P  O2  C  55.25  30.0  3
 XPO  Var_02  H1  C  O2  P  -1.53  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 XPO  plan-1  C   0.020
 XPO  plan-1  O   0.020
 XPO  plan-1  O2  0.020
 XPO  plan-1  H1  0.020

