# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:26:34 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  13  8  .  2021-08-17  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.175   0.2074   0.0238  -0.1239
 OXP  C3   C  C1     0  -0.334  -0.8768   0.0291   0.8695
 OXP  C5   C  CH3    0  -0.704   0.5803   0.0103   2.9639
 OXP  O3   O  O      0  -0.404   1.3832   0.0286   0.1847
 OXP  C1   C  C      0   0.349  -0.2001   0.0106  -1.6277
 OXP  O1   O  O      0  -0.576  -1.4214  -0.0178  -1.8628
 OXP  O2   O  OC    -1  -0.587   0.7399   0.0286  -2.4340
 OXP  C4   C  C1     0  -0.169  -0.7018   0.0241   2.1986
 OXP  H3   H  H      0   0.251  -1.8869   0.0368   0.4857
 OXP  H51  H  HCH3   0   0.237   0.3875  -0.0079   4.0343
 OXP  H52  H  HCH3   0   0.250   1.1919  -0.8568   2.7125
 OXP  H53  H  HCH3   0   0.251   1.1896   0.8879   2.7435
 OXP  H4   H  H      0   0.260  -1.6060   0.0306   2.7991

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  1.471  0.020  1.471
 OXP  C2  O3   double  1.216  0.020  1.216
 OXP  C2  C1   single  1.558  0.020  1.558
 OXP  C3  C4   double  1.341  0.020  1.341
 OXP  C3  H3   single  0.930  0.020  1.080
 OXP  C5  C4   single  1.493  0.020  1.493
 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   deloc   1.244  0.020  1.244
 OXP  C1  O2   deloc   1.239  0.020  1.239
 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   119.87  3.000
 OXP  C1   C2  C3   117.34  3.000
 OXP  O3   C2  C3   122.79  3.000
 OXP  H3   C3  C4   118.31  3.000
 OXP  H3   C3  C2   116.69  3.000
 OXP  C4   C3  C2   125.00  3.000
 OXP  H53  C5  H52  106.25  3.000
 OXP  H53  C5  H51  108.14  3.000
 OXP  H52  C5  H51  108.24  3.000
 OXP  H53  C5  C4   111.63  3.000
 OXP  H52  C5  C4   111.75  3.000
 OXP  H51  C5  C4   110.63  3.000
 OXP  O2   C1  O1   128.48  3.000
 OXP  O2   C1  C2   115.45  3.000
 OXP  O1   C1  C2   116.06  3.000
 OXP  H4   C4  C5   115.58  3.000
 OXP  H4   C4  C3   116.09  3.000
 OXP  C5   C4  C3   128.34  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  Var_01  C5   C4  C3  C2    -0.10   0.0  2
 OXP  Var_02  O1   C1  C2  C3    -1.20  30.0  2
 OXP  Var_03  C4   C3  C2  O3    -0.81  30.0  2
 OXP  Var_04  H51  C5  C4  C3  -179.03  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-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

