# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:37:27 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (4S)-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
 GXP  GXP  '(4S)-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_GXP
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
 GXP  O   O  O     0  -0.368  -3.6244  -0.7591   0.3624
 GXP  C   C  C1    0   0.153  -2.7034  -0.6873  -0.4094
 GXP  C1  C  CH1   0  -0.064  -1.5620   0.2852  -0.2526
 GXP  O1  O  OH1   0  -0.650  -1.7524   1.1790   0.7995
 GXP  C2  C  CH2   0  -0.601  -0.2688  -0.5191  -0.1221
 GXP  C3  C  C     0   0.305   0.9547   0.3429  -0.2080
 GXP  C4  C  C     0   0.487   2.2799  -0.3692   0.1118
 GXP  O3  O  O     0  -0.401   2.3289  -1.5322   0.4098
 GXP  O4  O  OH1   0  -0.569   3.3038   0.4460   0.0081
 GXP  H1  H  H     0   0.211  -2.6279  -1.3471  -1.2897
 GXP  H2  H  HCH1  0   0.279  -1.5232   0.8602  -1.1866
 GXP  H3  H  HOH1  0   0.448  -2.1835   0.7166   1.5279
 GXP  H4  H  HCH2  0   0.304  -0.2570  -1.0829   0.8155
 GXP  H7  H  HOH1  0   0.495   4.1312  -0.0208   0.2039
 GXP  O2  O  O     0  -0.336   0.9596   1.5003  -0.5244
 GXP  H8  H  HCH2  0   0.306  -0.1923  -1.2725  -0.9154

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
 GXP  O3  C4  double  1.202  0.020  1.202
 GXP  O   C   double  1.204  0.020  1.204
 GXP  C   C1  single  1.508  0.020  1.508
 GXP  C4  O4  single  1.313  0.020  1.313
 GXP  C4  C3  single  1.538  0.020  1.538
 GXP  C2  C1  single  1.528  0.020  1.528
 GXP  C2  C3  single  1.499  0.020  1.499
 GXP  C1  O1  single  1.394  0.020  1.394
 GXP  C   H1  single  0.930  0.020  1.080
 GXP  C1  H2  single  0.970  0.020  1.090
 GXP  O1  H3  single  0.850  0.020  0.980
 GXP  C2  H4  single  0.970  0.020  1.090
 GXP  O4  H7  single  0.850  0.020  0.980
 GXP  C3  O2  double  1.200  0.020  1.200
 GXP  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
 GXP  H1  C   C1  114.66  3.000
 GXP  H1  C   O   121.90  3.000
 GXP  C1  C   O   123.44  3.000
 GXP  H2  C1  C2  108.57  3.000
 GXP  H2  C1  O1  108.14  3.000
 GXP  C2  C1  O1  112.87  3.000
 GXP  H2  C1  C   106.03  3.000
 GXP  O1  C1  C   112.88  3.000
 GXP  C2  C1  C   108.06  3.000
 GXP  H3  O1  C1  108.89  3.000
 GXP  H8  C2  H4  105.37  3.000
 GXP  H8  C2  C3  107.26  3.000
 GXP  H4  C2  C3  109.67  3.000
 GXP  H8  C2  C1  111.03  3.000
 GXP  H4  C2  C1  110.70  3.000
 GXP  C3  C2  C1  112.52  3.000
 GXP  O2  C3  C4  119.86  3.000
 GXP  O2  C3  C2  124.97  3.000
 GXP  C4  C3  C2  115.15  3.000
 GXP  O4  C4  O3  126.07  3.000
 GXP  O4  C4  C3  111.60  3.000
 GXP  O3  C4  C3  122.33  3.000
 GXP  H7  O4  C4  110.52  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
 GXP  CONST_01  H7  O4  C4  C3  180.00   0.0  0
 GXP  Var_01    C4  C3  C2  C1  171.79  30.0  3
 GXP  Var_02    O3  C4  C3  C2   -0.05  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
 GXP  chir_01  C1  C  C2  O1  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
 GXP  plan-1  C2  0.020
 GXP  plan-1  C3  0.020
 GXP  plan-1  C4  0.020
 GXP  plan-1  O2  0.020
 GXP  plan-2  C3  0.020
 GXP  plan-2  C4  0.020
 GXP  plan-2  O3  0.020
 GXP  plan-2  O4  0.020
 GXP  plan-2  H7  0.020
 GXP  plan-3  O   0.020
 GXP  plan-3  C   0.020
 GXP  plan-3  C1  0.020
 GXP  plan-3  H1  0.020

