# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 19:14:29 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: phosphonoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[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
 PAE  PAE  'phosphonoacetic acid     '  ligand  13  8  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PAE
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
 PAE  P     P  P     0   1.369   0.0223   0.1421  -0.9404
 PAE  O1P   O  OH1   0  -0.739   0.1639  -0.8922  -2.1543
 PAE  O2P   O  OH1   0  -0.737  -1.4514   0.7670  -1.0093
 PAE  O3P   O  O     0  -0.703   1.0207   1.2307  -0.8588
 PAE  C1P   C  CH2   0  -0.849   0.0484  -1.0080   0.4603
 PAE  C1    C  C     0   0.526  -0.0362  -0.2274   1.7443
 PAE  O1    O  OH1   0  -0.576   1.1376  -0.1305   2.3474
 PAE  O2    O  O     0  -0.429  -1.0514   0.2680   2.1609
 PAE  HOP1  H  HOH1  0   0.500   0.2315  -0.4799  -3.0274
 PAE  HOP2  H  HOH1  0   0.495  -2.1752   0.1337  -1.1035
 PAE  H11   H  HCH2  0   0.325   0.9651  -1.5956   0.4048
 PAE  H12   H  HCH2  0   0.332  -0.8029  -1.6874   0.3926
 PAE  HO1   H  HOH1  0   0.486   1.0537   0.3945   3.1582

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
 PAE  P    O1P   single  1.601  0.020  1.601
 PAE  P    O2P   single  1.602  0.020  1.602
 PAE  P    O3P   double  1.479  0.020  1.479
 PAE  P    C1P   single  1.813  0.020  1.813
 PAE  O1P  HOP1  single  0.850  0.020  0.980
 PAE  O2P  HOP2  single  0.850  0.020  0.980
 PAE  C1P  C1    single  1.505  0.020  1.505
 PAE  C1P  H11   single  0.970  0.020  1.090
 PAE  C1P  H12   single  0.970  0.020  1.090
 PAE  C1   O1    single  1.323  0.020  1.323
 PAE  C1   O2    double  1.204  0.020  1.204
 PAE  O1   HO1   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
 PAE  C1P   P    O3P  114.49  3.000
 PAE  C1P   P    O2P  107.10  3.000
 PAE  O3P   P    O2P  109.64  3.000
 PAE  C1P   P    O1P  100.06  3.000
 PAE  O3P   P    O1P  117.22  3.000
 PAE  O2P   P    O1P  107.50  3.000
 PAE  HOP1  O1P  P    114.51  3.000
 PAE  HOP2  O2P  P    115.94  3.000
 PAE  H12   C1P  H11  108.50  3.000
 PAE  H12   C1P  C1   109.39  3.000
 PAE  H11   C1P  C1   111.73  3.000
 PAE  H12   C1P  P    109.62  3.000
 PAE  H11   C1P  P    108.34  3.000
 PAE  C1    C1P  P    109.23  3.000
 PAE  O2    C1   O1   124.07  3.000
 PAE  O2    C1   C1P  123.78  3.000
 PAE  O1    C1   C1P  112.14  3.000
 PAE  HO1   O1   C1   110.12  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
 PAE  CONST_01  HO1  O1   C1   C1P   180.00   0.0  0
 PAE  Var_01    O1   C1   C1P  P    -102.84  30.0  3
 PAE  Var_02    C1   C1P  P    O1P   178.40  30.0  3

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
 PAE  plan-1  C1P  0.020
 PAE  plan-1  C1   0.020
 PAE  plan-1  O1   0.020
 PAE  plan-1  O2   0.020
 PAE  plan-1  HO1  0.020

