# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:15:33 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: (2S)-2,3-dihydroxypropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](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
 GXV  GXV  (2S)-2,3-dihydroxypropanal  L-saccharide  12  6  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GXV
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
 GXV  O2  O  OH1   0  -0.664   2.3776   0.1230   0.0492
 GXV  C   C  CH2   0  -0.164   1.1487   0.6866  -0.3306
 GXV  C1  C  CH1   0  -0.101   0.0346  -0.0447   0.4130
 GXV  O1  O  OH1   0  -0.649  -0.0603  -1.3988   0.0915
 GXV  C2  C  C1    0   0.146  -1.2605   0.6997   0.2061
 GXV  O   O  O     0  -0.369  -2.2364   0.2116  -0.3033
 GXV  H1  H  HOH1  0   0.459   3.0636   0.5053  -0.5055
 GXV  H2  H  HCH2  0   0.207   1.0961   1.7558  -0.0855
 GXV  H3  H  HCH2  0   0.213   0.9734   0.5995  -1.4116
 GXV  H4  H  HCH1  0   0.271   0.2529   0.0222   1.4878
 GXV  H5  H  HOH1  0   0.447  -0.4608  -1.4856  -0.7808
 GXV  H6  H  H     0   0.203  -1.2527   1.7465   0.5550

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
 GXV  O   C2  double  1.204  0.020  1.204
 GXV  C2  C1  single  1.508  0.020  1.508
 GXV  O1  C1  single  1.395  0.020  1.395
 GXV  C1  C   single  1.526  0.020  1.526
 GXV  O2  C   single  1.404  0.020  1.404
 GXV  O2  H1  single  0.850  0.020  0.980
 GXV  C   H2  single  0.970  0.020  1.090
 GXV  C   H3  single  0.970  0.020  1.090
 GXV  C1  H4  single  0.970  0.020  1.090
 GXV  O1  H5  single  0.850  0.020  0.980
 GXV  C2  H6  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
 GXV  H1  O2  C   107.99  3.000
 GXV  H3  C   H2  106.81  3.000
 GXV  H3  C   C1  108.96  3.000
 GXV  H2  C   C1  108.83  3.000
 GXV  H3  C   O2  111.95  3.000
 GXV  H2  C   O2  111.86  3.000
 GXV  C1  C   O2  108.35  3.000
 GXV  H4  C1  C2  105.95  3.000
 GXV  H4  C1  O1  107.34  3.000
 GXV  C2  C1  O1  112.90  3.000
 GXV  H4  C1  C   107.60  3.000
 GXV  O1  C1  C   113.74  3.000
 GXV  C2  C1  C   108.88  3.000
 GXV  H5  O1  C1  108.92  3.000
 GXV  H6  C2  O   121.60  3.000
 GXV  H6  C2  C1  114.76  3.000
 GXV  O   C2  C1  123.64  3.000

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
 GXV  chir_01  C1  C2  O1  C  negativ

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
 GXV  plan-1  C1  0.020
 GXV  plan-1  C2  0.020
 GXV  plan-1  O   0.020
 GXV  plan-1  H6  0.020

