# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:37:49 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxopentanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)N=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
 EZ4  EZ4  '(2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxopentanamide (non-preferred name)'  ligand  21  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EZ4
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
 EZ4  OAA   O  OH1   0  -0.656  -0.0977   0.5114   1.5187
 EZ4  OAB   O  OH1   0  -0.656  -2.0106  -0.5806  -1.4155
 EZ4  OAC   O  O     0  -0.198   3.0471   1.6957   0.0620
 EZ4  NAD   N  N     0  -0.006   2.3302   1.0687  -0.6471
 EZ4  CAE   C  C     0   0.434   2.0235  -0.2830  -0.0748
 EZ4  CAF   C  CH1   0  -0.075   0.6363  -0.7552  -0.4178
 EZ4  CAG   C  CH1   0  -0.064  -0.3655   0.2630   0.1575
 EZ4  CAH   C  CH1   0  -0.015  -1.8188  -0.1736  -0.0840
 EZ4  CAI   C  CH2   0  -0.159  -2.7816   0.9305   0.3246
 EZ4  OAJ   O  OH1   0  -0.669  -4.0952   0.4343   0.2359
 EZ4  OAK   O  O     0  -0.319   2.8639  -0.8859   0.5156
 EZ4  OAL   O  OH1   0  -0.644   0.4231  -2.0677  -0.0065
 EZ4  HOAA  H  HOH1  0   0.455  -0.4212  -0.2220   2.0544
 EZ4  HOAB  H  HOH1  0   0.450  -1.9891   0.1952  -1.9870
 EZ4  HAF   H  HCH1  0   0.305   0.5548  -0.7332  -1.5105
 EZ4  HAG   H  HCH1  0   0.260  -0.2018   1.2181  -0.3578
 EZ4  HAH   H  HCH1  0   0.240  -2.0207  -1.0574   0.5327
 EZ4  HAI   H  HCH2  0   0.209  -2.5407   1.2617   1.3408
 EZ4  HAIA  H  HCH2  0   0.197  -2.6284   1.7977  -0.3362
 EZ4  HOAJ  H  HOH1  0   0.457  -4.6962   1.1334   0.5078
 EZ4  HOAL  H  HOH1  0   0.454   0.6558  -2.1708   0.9231

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
 EZ4  CAG  OAA   single  1.409  0.020  1.409
 EZ4  OAA  HOAA  single  0.850  0.020  0.980
 EZ4  OAB  CAH   single  1.405  0.020  1.405
 EZ4  OAB  HOAB  single  0.850  0.020  0.980
 EZ4  OAC  NAD   double  1.187  0.020  1.187
 EZ4  CAE  NAD   single  1.500  0.020  1.500
 EZ4  OAK  CAE   double  1.191  0.020  1.191
 EZ4  CAE  CAF   single  1.505  0.020  1.505
 EZ4  CAG  CAF   single  1.540  0.020  1.540
 EZ4  CAF  OAL   single  1.392  0.020  1.392
 EZ4  CAF  HAF   single  0.970  0.020  1.090
 EZ4  CAH  CAG   single  1.537  0.020  1.537
 EZ4  CAG  HAG   single  0.970  0.020  1.090
 EZ4  CAI  CAH   single  1.521  0.020  1.521
 EZ4  CAH  HAH   single  0.970  0.020  1.090
 EZ4  OAJ  CAI   single  1.407  0.020  1.407
 EZ4  CAI  HAI   single  0.970  0.020  1.090
 EZ4  CAI  HAIA  single  0.970  0.020  1.090
 EZ4  OAJ  HOAJ  single  0.850  0.020  0.980
 EZ4  OAL  HOAL  single  0.850  0.020  0.980

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
 EZ4  HOAA  OAA  CAG  109.80  3.000
 EZ4  HOAB  OAB  CAH  109.00  3.000
 EZ4  CAE   NAD  OAC  111.81  3.000
 EZ4  OAK   CAE  CAF  127.20  3.000
 EZ4  CAF   CAE  NAD  112.61  3.000
 EZ4  OAK   CAE  NAD  120.08  3.000
 EZ4  HAF   CAF  OAL  107.59  3.000
 EZ4  HAF   CAF  CAG  108.11  3.000
 EZ4  OAL   CAF  CAG  114.42  3.000
 EZ4  HAF   CAF  CAE  106.83  3.000
 EZ4  OAL   CAF  CAE  111.70  3.000
 EZ4  CAG   CAF  CAE  107.88  3.000
 EZ4  HAG   CAG  CAH  108.33  3.000
 EZ4  HAG   CAG  CAF  107.64  3.000
 EZ4  CAH   CAG  CAF  111.63  3.000
 EZ4  HAG   CAG  OAA  105.77  3.000
 EZ4  CAH   CAG  OAA  112.43  3.000
 EZ4  CAF   CAG  OAA  110.72  3.000
 EZ4  HAH   CAH  CAI  108.51  3.000
 EZ4  HAH   CAH  CAG  108.35  3.000
 EZ4  CAI   CAH  CAG  110.50  3.000
 EZ4  HAH   CAH  OAB  105.92  3.000
 EZ4  CAI   CAH  OAB  112.24  3.000
 EZ4  CAG   CAH  OAB  111.11  3.000
 EZ4  HAIA  CAI  HAI  106.74  3.000
 EZ4  HAIA  CAI  OAJ  111.70  3.000
 EZ4  HAI   CAI  OAJ  111.74  3.000
 EZ4  HAIA  CAI  CAH  108.82  3.000
 EZ4  HAI   CAI  CAH  109.24  3.000
 EZ4  OAJ   CAI  CAH  108.54  3.000
 EZ4  HOAJ  OAJ  CAI  108.02  3.000
 EZ4  HOAL  OAL  CAF  110.42  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
 EZ4  chir_01  CAF  CAE  CAG  OAL  positiv
 EZ4  chir_02  CAG  OAA  CAF  CAH  negativ
 EZ4  chir_03  CAH  OAB  CAG  CAI  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
 EZ4  plan-1  OAC  0.020
 EZ4  plan-1  NAD  0.020
 EZ4  plan-1  CAE  0.020
 EZ4  plan-1  CAF  0.020
 EZ4  plan-1  OAK  0.020

