# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 01:17:52 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (3Z)-2-oxopent-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C/C(=O)C(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
 OXP  OXP  '(3Z)-2-oxopent-3-enoic acid'  ligand  14  8  .  2021-08-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OXP
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
 OXP  C2   C  C     0   0.234   0.2155  -0.0133  -0.1325
 OXP  C3   C  C1    0  -0.331  -0.8799  -0.0008   0.8272
 OXP  C5   C  CH3   0  -0.713   0.5657   0.0164   2.9263
 OXP  O3   O  O     0  -0.365   1.3946  -0.0196   0.1398
 OXP  C1   C  C     0   0.487  -0.2040  -0.0201  -1.6131
 OXP  O1   O  O     0  -0.406  -1.3520  -0.0141  -1.9719
 OXP  O2   O  OH1   0  -0.574   0.8422  -0.0345  -2.4091
 OXP  C4   C  C1    0  -0.148  -0.7111   0.0116   2.1594
 OXP  H3   H  H     0   0.274  -1.8868  -0.0017   0.4344
 OXP  H51  H  HCH3  0   0.249   0.3708   0.0346   3.9957
 OXP  H52  H  HCH3  0   0.261   1.1691  -0.8648   2.7030
 OXP  H53  H  HCH3  0   0.261   1.1816   0.8806   2.6749
 OXP  HO2  H  HOH1  0   0.492   0.5584  -0.0384  -3.3363
 OXP  H4   H  H     0   0.279  -1.6213   0.0188   2.7492

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
 OXP  C2  C3   single  1.456  0.020  1.456
 OXP  C2  O3   double  1.210  0.020  1.210
 OXP  C2  C1   single  1.539  0.020  1.539
 OXP  C3  C4   double  1.343  0.020  1.343
 OXP  C3  H3   single  0.930  0.020  1.080
 OXP  C5  C4   single  1.489  0.020  1.489
 OXP  C5  H51  single  0.970  0.020  1.090
 OXP  C5  H52  single  0.970  0.020  1.090
 OXP  C5  H53  single  0.970  0.020  1.090
 OXP  C1  O1   double  1.203  0.020  1.203
 OXP  C1  O2   single  1.315  0.020  1.315
 OXP  O2  HO2  single  0.850  0.020  0.980
 OXP  C4  H4   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
 OXP  C1   C2  O3   118.82  3.000
 OXP  C1   C2  C3   115.41  3.000
 OXP  O3   C2  C3   125.77  3.000
 OXP  H3   C3  C4   118.54  3.000
 OXP  H3   C3  C2   117.46  3.000
 OXP  C4   C3  C2   124.00  3.000
 OXP  H53  C5  H52  106.29  3.000
 OXP  H53  C5  H51  108.34  3.000
 OXP  H52  C5  H51  108.30  3.000
 OXP  H53  C5  C4   111.59  3.000
 OXP  H52  C5  C4   111.48  3.000
 OXP  H51  C5  C4   110.67  3.000
 OXP  O2   C1  O1   125.38  3.000
 OXP  O2   C1  C2   111.45  3.000
 OXP  O1   C1  C2   123.17  3.000
 OXP  HO2  O2  C1   110.25  3.000
 OXP  H4   C4  C5   116.07  3.000
 OXP  H4   C4  C3   115.72  3.000
 OXP  C5   C4  C3   128.22  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
 OXP  CONST_01  HO2  O2  C1  C2  180.00   0.0  0
 OXP  Var_01    C5   C4  C3  C2    0.06   0.0  2
 OXP  Var_02    O1   C1  C2  C3    0.09  30.0  2
 OXP  Var_03    C4   C3  C2  O3    0.32  30.0  2
 OXP  Var_04    H51  C5  C4  C3  179.57  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
 OXP  plan-1  C2   0.020
 OXP  plan-1  C3   0.020
 OXP  plan-1  O3   0.020
 OXP  plan-1  C1   0.020
 OXP  plan-2  C2   0.020
 OXP  plan-2  C1   0.020
 OXP  plan-2  O1   0.020
 OXP  plan-2  O2   0.020
 OXP  plan-2  HO2  0.020
 OXP  plan-3  C2   0.020
 OXP  plan-3  C3   0.020
 OXP  plan-3  C5   0.020
 OXP  plan-3  C4   0.020
 OXP  plan-3  H3   0.020
 OXP  plan-3  H4   0.020

