# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 09:25:47 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  10  7  .  2021-08-25  2021-08-25  
;
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   0.316   1.8694  -0.0461  -0.2019
 XPO  O   O  O     0  -0.373   2.9230  -0.1993   0.3292
 XPO  P   P  P     0   1.470  -0.7435   0.3206  -0.0863
 XPO  O1  O  OH1   0  -0.719  -1.4563  -0.9081   0.6184
 XPO  O2  O  O2    0  -0.548   0.7459   0.0698   0.5393
 XPO  O3  O  O     0  -0.684  -0.7848   0.4263  -1.5517
 XPO  O4  O  OH1   0  -0.716  -1.2340   1.6521   0.6161
 XPO  H1  H  H     0   0.235   1.7118   0.0130  -1.2842
 XPO  H2  H  HOH1  0   0.512  -2.4003  -0.9979   0.4236
 XPO  H3  H  HOH1  0   0.507  -1.3235   1.6303   1.5792

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  1.190  0.020  1.190
 XPO  C   O2  single  1.351  0.020  1.351
 XPO  O3  P   double  1.470  0.020  1.470
 XPO  O2  P   single  1.635  0.020  1.635
 XPO  P   O1  single  1.586  0.020  1.586
 XPO  P   O4  single  1.583  0.020  1.583
 XPO  C   H1  single  0.930  0.020  1.080
 XPO  O1  H2  single  0.850  0.020  0.980
 XPO  O4  H3  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
 XPO  H1  C   O2  114.70  3.000
 XPO  H1  C   O   125.13  3.000
 XPO  O2  C   O   120.17  3.000
 XPO  O4  P   O3  111.91  3.000
 XPO  O4  P   O2  103.97  3.000
 XPO  O3  P   O2  114.72  3.000
 XPO  O4  P   O1  108.37  3.000
 XPO  O2  P   O1   96.93  3.000
 XPO  O3  P   O1  119.09  3.000
 XPO  H2  O1  P   114.88  3.000
 XPO  P   O2  C   124.11  3.000
 XPO  H3  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
 XPO  Var_01  O3  P  O2  C  -0.48  30.0  3
 XPO  Var_02  H1  C  O2  P  -1.63  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

