# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:39:45 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R,3S)-butane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)CO
#
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
 MRY  MRY  (2R,3S)-butane-1,2,3,4-tetrol  ligand  18  8  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MRY
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
 MRY  OAB   O  OH1   0  -0.671   0.0545  -0.1684   3.0288
 MRY  CAA   C  CH2   0  -0.155   0.5524   0.3337   1.8101
 MRY  CAC   C  CH1   0  -0.033  -0.2918  -0.2207   0.6733
 MRY  OAD   O  OH1   0  -0.660  -1.6540   0.1119   0.8297
 MRY  CAE   C  CH1   0  -0.033   0.2431   0.2335  -0.6950
 MRY  OAF   O  OH1   0  -0.660   1.6059  -0.0967  -0.8507
 MRY  CAG   C  CH2   0  -0.156  -0.5996  -0.3231  -1.8319
 MRY  OAH   O  OH1   0  -0.671  -0.1037   0.1811  -3.0505
 MRY  HAB   H  HOH1  0   0.455   0.6550   0.1046   3.7275
 MRY  HAA1  H  HCH2  0   0.208   1.5982   0.0521   1.6556
 MRY  HAA2  H  HCH2  0   0.187   0.5119   1.4341   1.7785
 MRY  HAC   H  HCH1  0   0.225  -0.2531  -1.3169   0.7136
 MRY  HAD   H  HOH1  0   0.444  -1.7353   1.0723   0.8488
 MRY  HAE   H  HCH1  0   0.225   0.2023   1.3296  -0.7361
 MRY  HAF   H  HOH1  0   0.444   1.6886  -1.0569  -0.8734
 MRY  HAG1  H  HCH2  0   0.208  -1.6464  -0.0449  -1.6768
 MRY  HAG2  H  HCH2  0   0.187  -0.5557  -1.4234  -1.8005
 MRY  HAH   H  HOH1  0   0.455  -0.7040  -0.0926  -3.7492

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
 MRY  OAB  CAA   single  1.409  0.020  1.409
 MRY  OAB  HAB   single  0.850  0.020  0.980
 MRY  CAA  CAC   single  1.521  0.020  1.521
 MRY  CAA  HAA1  single  0.970  0.020  1.090
 MRY  CAA  HAA2  single  0.970  0.020  1.090
 MRY  CAC  OAD   single  1.411  0.020  1.411
 MRY  CAC  CAE   single  1.538  0.020  1.538
 MRY  CAC  HAC   single  0.970  0.020  1.090
 MRY  OAD  HAD   single  0.850  0.020  0.980
 MRY  CAE  OAF   single  1.411  0.020  1.411
 MRY  CAE  CAG   single  1.521  0.020  1.521
 MRY  CAE  HAE   single  0.970  0.020  1.090
 MRY  OAF  HAF   single  0.850  0.020  0.980
 MRY  CAG  OAH   single  1.409  0.020  1.409
 MRY  CAG  HAG1  single  0.970  0.020  1.090
 MRY  CAG  HAG2  single  0.970  0.020  1.090
 MRY  OAH  HAH   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
 MRY  HAB   OAB  CAA   107.87  3.000
 MRY  HAA2  CAA  HAA1  106.75  3.000
 MRY  HAA2  CAA  CAC   108.80  3.000
 MRY  HAA1  CAA  CAC   109.34  3.000
 MRY  HAA2  CAA  OAB   111.58  3.000
 MRY  HAA1  CAA  OAB   111.61  3.000
 MRY  CAC   CAA  OAB   108.70  3.000
 MRY  HAC   CAC  CAE   108.38  3.000
 MRY  HAC   CAC  OAD   105.39  3.000
 MRY  CAE   CAC  OAD   111.40  3.000
 MRY  HAC   CAC  CAA   108.48  3.000
 MRY  CAE   CAC  CAA   111.38  3.000
 MRY  OAD   CAC  CAA   111.54  3.000
 MRY  HAD   OAD  CAC   108.57  3.000
 MRY  HAE   CAE  CAG   108.48  3.000
 MRY  HAE   CAE  OAF   105.39  3.000
 MRY  CAG   CAE  OAF   111.54  3.000
 MRY  HAE   CAE  CAC   108.38  3.000
 MRY  CAG   CAE  CAC   111.37  3.000
 MRY  OAF   CAE  CAC   111.41  3.000
 MRY  HAF   OAF  CAE   108.57  3.000
 MRY  HAG2  CAG  HAG1  106.74  3.000
 MRY  HAG2  CAG  OAH   111.59  3.000
 MRY  HAG1  CAG  OAH   111.62  3.000
 MRY  HAG2  CAG  CAE   108.79  3.000
 MRY  HAG1  CAG  CAE   109.33  3.000
 MRY  OAH   CAG  CAE   108.70  3.000
 MRY  HAH   OAH  CAG   107.89  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
 MRY  chir_01  CAC  CAA  OAD  CAE  negativ
 MRY  chir_02  CAE  OAF  CAC  CAG  positiv

