# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 01:27:58 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-(phosphonooxy)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=C)O[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
 PEP  PEP  '2-(phosphonooxy)prop-2-enoic acid'  ligand  15  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PEP
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
 PEP  C1    C  C     0   0.508   0.4012  -0.0785   1.9431
 PEP  O1    O  O     0  -0.426   1.5451  -0.2493   1.6100
 PEP  O2'   O  OH1   0  -0.588   0.0172   0.3307   3.1390
 PEP  C2    C  C     0   0.249  -0.7456  -0.3239   1.0251
 PEP  C3    C  C2    0  -0.529  -2.0258  -0.2022   1.3455
 PEP  O2    O  O2    0  -0.595  -0.3495  -0.7602  -0.2150
 PEP  P     P  P     0   1.446   0.0052   0.3278  -1.3559
 PEP  O1P   O  O     0  -0.694   0.5260   1.6116  -0.8606
 PEP  O2P   O  OH1   0  -0.724   0.9507  -0.6171  -2.2143
 PEP  O3P   O  OH1   0  -0.727  -1.3385   0.5618  -2.1783
 PEP  HO2   H  HOH1  0   0.493   0.7892   0.4719   3.7075
 PEP  H31   H  H     0   0.289  -2.8047  -0.4112   0.6252
 PEP  H32   H  H     0   0.288  -2.3314   0.0997   2.3349
 PEP  HOP2  H  HOH1  0   0.509   1.2752  -0.2239  -3.0363
 PEP  HOP3  H  HOH1  0   0.500  -1.7348  -0.2235  -2.5806

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
 PEP  C1   O1    double  1.204  0.020  1.204
 PEP  C1   O2'   single  1.321  0.020  1.321
 PEP  C1   C2    single  1.489  0.020  1.489
 PEP  O2'  HO2   single  0.850  0.020  0.980
 PEP  C2   C3    double  1.325  0.020  1.325
 PEP  C2   O2    single  1.373  0.020  1.373
 PEP  C3   H31   single  0.930  0.020  1.080
 PEP  C3   H32   single  0.930  0.020  1.080
 PEP  O2   P     single  1.616  0.020  1.616
 PEP  P    O1P   double  1.471  0.020  1.471
 PEP  P    O2P   single  1.589  0.020  1.589
 PEP  P    O3P   single  1.593  0.020  1.593
 PEP  O2P  HOP2  single  0.850  0.020  0.980
 PEP  O3P  HOP3  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
 PEP  C2    C1   O2'  112.66  3.000
 PEP  C2    C1   O1   122.54  3.000
 PEP  O2'   C1   O1   124.80  3.000
 PEP  HO2   O2'  C1   110.16  3.000
 PEP  O2    C2   C3   121.75  3.000
 PEP  O2    C2   C1   112.77  3.000
 PEP  C3    C2   C1   125.42  3.000
 PEP  H32   C3   H31  117.45  3.000
 PEP  H32   C3   C2   121.41  3.000
 PEP  H31   C3   C2   121.14  3.000
 PEP  P     O2   C2   119.15  3.000
 PEP  O3P   P    O2P  108.09  3.000
 PEP  O3P   P    O1P  110.14  3.000
 PEP  O2P   P    O1P  119.35  3.000
 PEP  O3P   P    O2   106.16  3.000
 PEP  O2P   P    O2    96.41  3.000
 PEP  O1P   P    O2   115.31  3.000
 PEP  HOP2  O2P  P    114.65  3.000
 PEP  HOP3  O3P  P    116.18  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
 PEP  CONST_01  HO2  O2'  C1  O1     0.00   0.0  0
 PEP  Var_01    C3   C2   C1  O1   177.39  30.0  2
 PEP  Var_02    O1P  P    O2  C2    29.46  30.0  3
 PEP  Var_03    H31  C3   C2  C1  -179.17   0.0  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
 PEP  plan-1  C1   0.020
 PEP  plan-1  O1   0.020
 PEP  plan-1  O2'  0.020
 PEP  plan-1  C2   0.020
 PEP  plan-1  HO2  0.020
 PEP  plan-2  C1   0.020
 PEP  plan-2  C2   0.020
 PEP  plan-2  C3   0.020
 PEP  plan-2  O2   0.020
 PEP  plan-2  H31  0.020
 PEP  plan-2  H32  0.020

