# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:33:26 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-gulopyranose
#   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
 Z8H  Z8H  'beta-L-gulopyranose      '  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_Z8H
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
 Z8H  O1   O  OH1   0  -0.660  40.2340  -22.2050   8.1373
 Z8H  C1   C  CH1   0   0.275  38.9056  -22.4263   7.8276
 Z8H  C2   C  CH1   0  -0.038  38.2544  -21.0823   7.5124
 Z8H  O2   O  OH1   0  -0.670  38.8964  -20.4408   6.4501
 Z8H  C3   C  CH1   0  -0.035  36.7419  -21.2476   7.2280
 Z8H  O3   O  OH1   0  -0.676  36.5394  -21.3693   5.8312
 Z8H  C4   C  CH1   0  -0.001  36.1782  -22.4831   7.9218
 Z8H  O4   O  OH1   0  -0.663  34.8051  -22.2723   8.1167
 Z8H  C5   C  CH1   0  -0.031  36.9262  -22.7926   9.2202
 Z8H  O5   O  O2    0  -0.514  38.2946  -23.0430   8.9448
 Z8H  C6   C  CH2   0  -0.173  36.7674  -21.7471  10.3285
 Z8H  O6   O  OH1   0  -0.668  35.5614  -22.0050  11.0089
 Z8H  HO1  H  HOH1  0   0.463  40.7394  -23.0076   7.9754
 Z8H  H1   H  HCH1  0   0.195  38.8211  -23.0943   6.9560
 Z8H  H2   H  HCH1  0   0.237  38.3733  -20.4499   8.4003
 Z8H  HO2  H  HOH1  0   0.443  38.4075  -20.6872   5.6521
 Z8H  H3   H  HCH1  0   0.252  36.2239  -20.3602   7.6056
 Z8H  HO3  H  HOH1  0   0.470  35.9997  -20.6353   5.5263
 Z8H  H4   H  HCH1  0   0.232  36.3500  -23.3386   7.2496
 Z8H  HO4  H  HOH1  0   0.453  34.4235  -23.0542   8.5284
 Z8H  H5   H  HCH1  0   0.246  36.5316  -23.7329   9.6250
 Z8H  H61  H  HCH2  0   0.211  37.6341  -21.8375  10.9955
 Z8H  H62  H  HCH2  0   0.199  36.7860  -20.7263   9.9248
 Z8H  HO6  H  HOH1  0   0.456  35.4189  -21.2982  11.6444

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
 Z8H  C1   O1   single  1.382  0.020  1.382
 Z8H  C2   C1   single  1.526  0.020  1.526
 Z8H  C1   O5   single  1.415  0.020  1.415
 Z8H  C1   H1   single  0.970  0.020  1.090
 Z8H  O2   C2   single  1.397  0.020  1.397
 Z8H  C3   C2   single  1.548  0.020  1.548
 Z8H  C2   H2   single  0.970  0.020  1.090
 Z8H  O2   HO2  single  0.850  0.020  0.980
 Z8H  O3   C3   single  1.417  0.020  1.417
 Z8H  C3   C4   single  1.525  0.020  1.525
 Z8H  C3   H3   single  0.970  0.020  1.090
 Z8H  O3   HO3  single  0.850  0.020  0.980
 Z8H  C4   O4   single  1.403  0.020  1.403
 Z8H  C4   C5   single  1.530  0.020  1.530
 Z8H  C4   H4   single  0.970  0.020  1.090
 Z8H  O4   HO4  single  0.850  0.020  0.980
 Z8H  O5   C5   single  1.418  0.020  1.418
 Z8H  C5   C6   single  1.532  0.020  1.532
 Z8H  C5   H5   single  0.970  0.020  1.090
 Z8H  C6   O6   single  1.408  0.020  1.408
 Z8H  C6   H61  single  0.970  0.020  1.090
 Z8H  C6   H62  single  0.970  0.020  1.090
 Z8H  HO1  O1   single  0.850  0.020  0.980
 Z8H  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
 Z8H  HO1  O1  C1   109.49  3.000
 Z8H  H1   C1  O5   109.11  3.000
 Z8H  H1   C1  C2   109.75  3.000
 Z8H  O5   C1  C2   111.26  3.000
 Z8H  H1   C1  O1   110.38  3.000
 Z8H  O5   C1  O1   107.93  3.000
 Z8H  C2   C1  O1   108.39  3.000
 Z8H  H2   C2  C3   108.44  3.000
 Z8H  H2   C2  O2   107.52  3.000
 Z8H  C3   C2  O2   110.99  3.000
 Z8H  H2   C2  C1   107.12  3.000
 Z8H  C3   C2  C1   111.15  3.000
 Z8H  O2   C2  C1   111.42  3.000
 Z8H  HO2  O2  C2   106.14  3.000
 Z8H  H3   C3  C4   108.96  3.000
 Z8H  H3   C3  O3   110.00  3.000
 Z8H  C4   C3  O3   109.04  3.000
 Z8H  H3   C3  C2   108.21  3.000
 Z8H  C4   C3  C2   111.35  3.000
 Z8H  O3   C3  C2   109.27  3.000
 Z8H  HO3  O3  C3   109.13  3.000
 Z8H  H4   C4  C5   106.53  3.000
 Z8H  H4   C4  O4   110.75  3.000
 Z8H  C5   C4  O4   113.02  3.000
 Z8H  H4   C4  C3   107.09  3.000
 Z8H  C5   C4  C3   111.67  3.000
 Z8H  O4   C4  C3   107.65  3.000
 Z8H  HO4  O4  C4   108.99  3.000
 Z8H  H5   C5  C6   106.31  3.000
 Z8H  H5   C5  O5   105.51  3.000
 Z8H  C6   C5  O5   111.16  3.000
 Z8H  H5   C5  C4   108.10  3.000
 Z8H  C6   C5  C4   115.16  3.000
 Z8H  O5   C5  C4   110.03  3.000
 Z8H  C5   O5  C1   119.55  3.000
 Z8H  H62  C6  H61  106.66  3.000
 Z8H  H62  C6  O6   111.25  3.000
 Z8H  H61  C6  O6   111.56  3.000
 Z8H  H62  C6  C5   111.52  3.000
 Z8H  H61  C6  C5   107.55  3.000
 Z8H  O6   C6  C5   108.26  3.000
 Z8H  HO6  O6  C6   108.16  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
 Z8H  chir_01  C1  O1  C2  O5  positiv
 Z8H  chir_02  C2  O2  C1  C3  positiv
 Z8H  chir_03  C3  O3  C2  C4  positiv
 Z8H  chir_04  C4  O4  C5  C3  positiv
 Z8H  chir_05  C5  O5  C4  C6  positiv

