# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct 20 15:27:12 2020
#
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-(phosphonooxy)prop-2-enoic acid
#   CSD Mogul values: True
#   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 12 10 .
2020-10-20 2020-10-20
;
CIF prepared directly in eLBOW
;
#
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    .       0.3340   -0.0830    1.9600
PEP         O1     O   O      0    .       1.5240   -0.2920    1.8340
PEP        O2'     O   OC    -1    .      -0.1300    0.5150    3.0740
PEP         C2     C   C      0    .      -0.6010   -0.4840    0.8940
PEP         C3     C   C2     0    .      -1.9070   -0.2540    1.0320
PEP         O2     O   O2     0    .      -0.1310   -1.0880   -0.2290
PEP         P      P   P      0    .       0.1100    0.0740   -1.3160
PEP         O1P    O   O      0    .       1.0070    1.1030   -0.7460
PEP         O2P    O   OP    -1    .       0.7860   -0.5550   -2.6350
PEP         O3P    O   OP    -1    .      -1.2990    0.7470   -1.7050
PEP         H31    H   H      0    .      -2.6020   -0.6220    0.2910
PEP         H32    H   H      0    .      -2.2710    0.3000    1.8840
#
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    deloc         1.224 0.020     1.224
PEP   C1     O2'    deloc         1.308 0.021     1.308
PEP   C1      C2    single        1.490 0.023     1.490
PEP   C2      C3    double        1.317 0.010     1.317
PEP   C2      O2    single        1.385 0.022     1.385
PEP   C3      H31   single        0.930 0.028     1.080
PEP   C3      H32   single        0.930 0.028     1.080
PEP   O2      P     single        1.591 0.028     1.591
PEP   P       O1P   deloc         1.491 0.012     1.491
PEP   P       O2P   deloc         1.533 0.032     1.533
PEP   P       O3P   deloc         1.533 0.028     1.533
#
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'          113.54 1.211
PEP   C2      C1      O1          122.07 1.172
PEP  O2'      C1      O1          123.32 1.818
PEP   O2      C2      C3          124.88 1.886
PEP   O2      C2      C1          111.24 1.677
PEP   C3      C2      C1          123.47 1.267
PEP   H32     C3      H31         119.94 3.000
PEP   H32     C3      C2          120.03 3.000
PEP   H31     C3      C2          120.02 3.000
PEP   P       O2      C2          122.42 2.414
PEP   O3P     P       O2P         108.70 2.785
PEP   O3P     P       O1P         113.32 2.534
PEP   O2P     P       O1P         113.32 2.534
PEP   O3P     P       O2          105.33 2.592
PEP   O2P     P       O2          105.33 2.592
PEP   O1P     P       O2          109.39 1.638
#
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 Var_01         C3      C2      C1      O1         -179.97  30.0 2
PEP Var_02         O1P     P       O2      C2           55.29  30.0 3
PEP Var_03         H31     C3      C2      C1         -174.80   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-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
