# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:28:04 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (4R)-4-hydroxy-2,5-dioxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CC(=O)C(O)=O)C=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
 GXS  GXS  '(4R)-4-hydroxy-2,5-dioxopentanoic acid'  ligand  16  10  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GXS
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
 GXS  O   O  O     0  -0.367  -3.6254   0.7190   0.3359
 GXS  C   C  C1    0   0.154  -2.7007   0.6695  -0.4332
 GXS  C1  C  CH1   0  -0.065  -1.5414  -0.2826  -0.2807
 GXS  O1  O  OH1   0  -0.650  -1.7179  -1.1906   0.7615
 GXS  C2  C  CH2   0  -0.602  -0.2639   0.5446  -0.1397
 GXS  C3  C  C     0   0.305   0.9765  -0.2919  -0.2346
 GXS  C4  C  C     0   0.487   2.2864   0.4418   0.0995
 GXS  O3  O  OH1   0  -0.569   3.3299  -0.3411  -0.0479
 GXS  O4  O  O     0  -0.401   2.3090   1.5929   0.4436
 GXS  H1  H  H     0   0.210  -2.6346   1.3367  -1.3089
 GXS  H2  H  HCH1  0   0.279  -1.4897  -0.8490  -1.2191
 GXS  H3  H  HOH1  0   0.448  -2.1321  -0.7370   1.5050
 GXS  H4  H  HCH2  0   0.306  -0.2013   1.3083  -0.9244
 GXS  H7  H  HOH1  0   0.495   4.1468   0.1395   0.1588
 GXS  O2  O  O     0  -0.336   1.0051  -1.4445  -0.5669
 GXS  H8  H  HCH2  0   0.304  -0.2636   1.0984   0.8039

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
 GXS  O1  C1  single  1.394  0.020  1.394
 GXS  C3  C2  single  1.499  0.020  1.499
 GXS  C3  C4  single  1.538  0.020  1.538
 GXS  C2  C1  single  1.528  0.020  1.528
 GXS  O4  C4  double  1.202  0.020  1.202
 GXS  C1  C   single  1.508  0.020  1.508
 GXS  C4  O3  single  1.313  0.020  1.313
 GXS  C   O   double  1.204  0.020  1.204
 GXS  C   H1  single  0.930  0.020  1.080
 GXS  C1  H2  single  0.970  0.020  1.090
 GXS  O1  H3  single  0.850  0.020  0.980
 GXS  C2  H4  single  0.970  0.020  1.090
 GXS  O3  H7  single  0.850  0.020  0.980
 GXS  C3  O2  double  1.200  0.020  1.200
 GXS  C2  H8  single  0.970  0.020  1.090

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
 GXS  H1  C   C1  114.60  3.000
 GXS  H1  C   O   121.90  3.000
 GXS  C1  C   O   123.50  3.000
 GXS  H2  C1  C2  108.60  3.000
 GXS  H2  C1  O1  108.01  3.000
 GXS  C2  C1  O1  112.93  3.000
 GXS  H2  C1  C   106.00  3.000
 GXS  C2  C1  C   108.07  3.000
 GXS  O1  C1  C   112.93  3.000
 GXS  H3  O1  C1  108.93  3.000
 GXS  H8  C2  H4  105.34  3.000
 GXS  H8  C2  C3  109.68  3.000
 GXS  H4  C2  C3  107.22  3.000
 GXS  H8  C2  C1  110.72  3.000
 GXS  H4  C2  C1  111.01  3.000
 GXS  C3  C2  C1  112.57  3.000
 GXS  O2  C3  C4  119.87  3.000
 GXS  O2  C3  C2  124.98  3.000
 GXS  C4  C3  C2  115.13  3.000
 GXS  O4  C4  O3  126.05  3.000
 GXS  O3  C4  C3  111.60  3.000
 GXS  O4  C4  C3  122.35  3.000
 GXS  H7  O3  C4  110.49  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
 GXS  CONST_01  H7  O3  C4  C3   180.00   0.0  0
 GXS  Var_01    C4  C3  C2  C1  -171.59  30.0  1
 GXS  Var_02    O4  C4  C3  C2     1.77  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GXS  chir_01  C1  O1  C2  C  positiv

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
 GXS  plan-1  C2  0.020
 GXS  plan-1  C3  0.020
 GXS  plan-1  C4  0.020
 GXS  plan-1  O2  0.020
 GXS  plan-2  C3  0.020
 GXS  plan-2  C4  0.020
 GXS  plan-2  O3  0.020
 GXS  plan-2  O4  0.020
 GXS  plan-2  H7  0.020
 GXS  plan-3  O   0.020
 GXS  plan-3  C   0.020
 GXS  plan-3  C1  0.020
 GXS  plan-3  H1  0.020

