# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:41:52 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-L-idopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 Z0F  Z0F  'alpha-L-idopyranose      '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z0F
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
 Z0F  C1   C  CH1   0   0.288  43.8085  20.4177  65.2364
 Z0F  C2   C  CH1   0  -0.081  44.7385  20.4284  66.4590
 Z0F  C3   C  CH1   0   0.029  45.9508  21.2879  66.1312
 Z0F  C4   C  CH1   0  -0.011  46.7465  20.6228  65.0049
 Z0F  C5   C  CH1   0  -0.028  45.7867  19.8415  64.0905
 Z0F  C6   C  CH2   0  -0.170  46.3015  19.6968  62.6775
 Z0F  O1   O  OH1   0  -0.663  42.9973  19.2772  65.1927
 Z0F  O2   O  OH1   0  -0.670  43.9826  20.9265  67.5332
 Z0F  O3   O  OH1   0  -0.672  46.7072  21.4533  67.3058
 Z0F  O4   O  OH1   0  -0.671  47.4756  21.6407  64.3527
 Z0F  O5   O  O2    0  -0.497  44.5190  20.4806  64.0467
 Z0F  O6   O  OH1   0  -0.668  45.4757  18.7897  61.9872
 Z0F  H1   H  HCH1  0   0.211  43.1949  21.3297  65.2745
 Z0F  HO1  H  HOH1  0   0.454  42.4883  19.2283  66.0099
 Z0F  H2   H  HCH1  0   0.224  45.0779  19.4011  66.6689
 Z0F  HO2  H  HOH1  0   0.456  44.5248  20.8923  68.3278
 Z0F  H3   H  HCH1  0   0.219  45.5912  22.2619  65.7650
 Z0F  HO3  H  HOH1  0   0.457  47.3617  22.1424  67.1554
 Z0F  H4   H  HCH1  0   0.232  47.4258  19.8899  65.4591
 Z0F  HO4  H  HOH1  0   0.458  48.2605  21.2569  63.9511
 Z0F  H5   H  HCH1  0   0.237  45.6798  18.8313  64.5092
 Z0F  H61  H  HCH2  0   0.209  46.3249  20.6779  62.1887
 Z0F  H62  H  HCH2  0   0.203  47.3383  19.3369  62.7285
 Z0F  HO6  H  HOH1  0   0.456  45.7823  18.7433  61.0774

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
 Z0F  C1  O5   single  1.387  0.020  1.387
 Z0F  C1  C2   single  1.536  0.020  1.536
 Z0F  C1  O1   single  1.400  0.020  1.400
 Z0F  C1  H1   single  0.970  0.020  1.090
 Z0F  C2  C3   single  1.522  0.020  1.522
 Z0F  C2  O2   single  1.405  0.020  1.405
 Z0F  C2  H2   single  0.970  0.020  1.090
 Z0F  C3  C4   single  1.531  0.020  1.531
 Z0F  C3  O3   single  1.407  0.020  1.407
 Z0F  C3  H3   single  0.970  0.020  1.090
 Z0F  C4  C5   single  1.539  0.020  1.539
 Z0F  C4  O4   single  1.412  0.020  1.412
 Z0F  C4  H4   single  0.970  0.020  1.090
 Z0F  C5  H5   single  0.970  0.020  1.090
 Z0F  C5  O5   single  1.420  0.020  1.420
 Z0F  C5  C6   single  1.511  0.020  1.511
 Z0F  C6  H61  single  0.970  0.020  1.090
 Z0F  C6  O6   single  1.408  0.020  1.408
 Z0F  C6  H62  single  0.970  0.020  1.090
 Z0F  O1  HO1  single  0.850  0.020  0.980
 Z0F  O2  HO2  single  0.850  0.020  0.980
 Z0F  O3  HO3  single  0.850  0.020  0.980
 Z0F  O4  HO4  single  0.850  0.020  0.980
 Z0F  O6  HO6  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
 Z0F  H1   C1  O5   106.13  3.000
 Z0F  H1   C1  O1   110.69  3.000
 Z0F  O5   C1  O1   107.88  3.000
 Z0F  H1   C1  C2   107.72  3.000
 Z0F  O1   C1  C2   112.41  3.000
 Z0F  O5   C1  C2   111.85  3.000
 Z0F  H2   C2  O2   110.53  3.000
 Z0F  H2   C2  C3   108.79  3.000
 Z0F  O2   C2  C3   113.15  3.000
 Z0F  H2   C2  C1   109.36  3.000
 Z0F  O2   C2  C1   106.58  3.000
 Z0F  C3   C2  C1   108.35  3.000
 Z0F  H3   C3  O3   110.44  3.000
 Z0F  H3   C3  C4   108.02  3.000
 Z0F  O3   C3  C4   112.70  3.000
 Z0F  H3   C3  C2   108.13  3.000
 Z0F  O3   C3  C2   108.35  3.000
 Z0F  C4   C3  C2   109.10  3.000
 Z0F  H4   C4  O4   110.67  3.000
 Z0F  H4   C4  C5   107.03  3.000
 Z0F  O4   C4  C5   114.43  3.000
 Z0F  H4   C4  C3   107.89  3.000
 Z0F  O4   C4  C3   107.16  3.000
 Z0F  C5   C4  C3   109.48  3.000
 Z0F  H5   C5  O5   109.79  3.000
 Z0F  O5   C5  C6   108.56  3.000
 Z0F  H5   C5  C6   107.54  3.000
 Z0F  C6   C5  C4   113.07  3.000
 Z0F  O5   C5  C4   110.28  3.000
 Z0F  H5   C5  C4   107.52  3.000
 Z0F  H62  C6  H61  107.08  3.000
 Z0F  H62  C6  O6   111.43  3.000
 Z0F  H61  C6  O6   111.75  3.000
 Z0F  H62  C6  C5   108.03  3.000
 Z0F  O6   C6  C5   108.69  3.000
 Z0F  H61  C6  C5   109.79  3.000
 Z0F  HO1  O1  C1   108.71  3.000
 Z0F  HO2  O2  C2   108.40  3.000
 Z0F  HO3  O3  C3   108.63  3.000
 Z0F  HO4  O4  C4   109.07  3.000
 Z0F  C5   O5  C1   114.22  3.000
 Z0F  HO6  O6  C6   107.95  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
 Z0F  chir_01  C1  O5  C2  O1  positiv
 Z0F  chir_02  C2  O2  C1  C3  negativ
 Z0F  chir_03  C3  O3  C2  C4  positiv
 Z0F  chir_04  C4  O4  C3  C5  negativ
 Z0F  chir_05  C5  O5  C4  C6  positiv

