# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:39:24 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-alpha-L-gulopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 66O  66O  6-deoxy-alpha-L-gulopyranose  L-saccharide  23  11  .  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_66O
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
 66O  C1   C  CH1   0   0.242  32.2628  27.3641  -1.4663
 66O  C2   C  CH1   0   0.020  33.3954  26.3647  -1.2384
 66O  C3   C  CH1   0  -0.038  34.5252  26.9341  -0.3814
 66O  C4   C  CH1   0  -0.010  33.9395  27.5322   0.9043
 66O  C5   C  CH1   0   0.032  32.8241  28.5153   0.5550
 66O  C6   C  CH3   0  -0.707  32.1330  29.0884   1.7758
 66O  O2   O  OH1   0  -0.670  33.8314  25.8977  -2.4884
 66O  O3   O  OH1   0  -0.658  35.2311  27.9043  -1.1114
 66O  O4   O  OH1   0  -0.678  33.4962  26.4556   1.6995
 66O  O5   O  O2    0  -0.510  31.8265  27.8835  -0.2378
 66O  O1   O  OH1   0  -0.657  32.6687  28.3497  -2.3568
 66O  H1   H  HCH1  0   0.223  31.3910  26.8245  -1.8576
 66O  H2   H  HCH1  0   0.226  32.9503  25.5501  -0.6522
 66O  H3   H  HCH1  0   0.227  35.1882  26.1002  -0.1020
 66O  H4   H  HCH1  0   0.223  34.7342  28.0940   1.4181
 66O  H5   H  HCH1  0   0.214  33.2834  29.3411  -0.0011
 66O  H61  H  HCH3  0   0.235  32.8591  29.5780   2.4259
 66O  H62  H  HCH3  0   0.247  31.3946  29.8369   1.4883
 66O  H63  H  HCH3  0   0.226  31.6181  28.3207   2.3555
 66O  HO2  H  HOH1  0   0.451  34.3765  25.1185  -2.3424
 66O  HO3  H  HOH1  0   0.450  36.0182  28.1351  -0.6083
 66O  HO4  H  HOH1  0   0.457  33.2718  26.7841   2.5750
 66O  HO1  H  HOH1  0   0.455  31.8883  28.8285  -2.6551

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
 66O  O2  C2   single  1.404  0.020  1.404
 66O  C1  C2   single  1.528  0.020  1.528
 66O  C1  O5   single  1.403  0.020  1.403
 66O  C2  C3   single  1.528  0.020  1.528
 66O  O3  C3   single  1.404  0.020  1.404
 66O  C3  C4   single  1.534  0.020  1.534
 66O  O5  C5   single  1.422  0.020  1.422
 66O  C5  C4   single  1.527  0.020  1.527
 66O  C5  C6   single  1.515  0.020  1.515
 66O  C4  O4   single  1.410  0.020  1.410
 66O  C1  O1   single  1.389  0.020  1.389
 66O  C1  H1   single  0.970  0.020  1.090
 66O  C2  H2   single  0.970  0.020  1.090
 66O  C3  H3   single  0.970  0.020  1.090
 66O  C4  H4   single  0.970  0.020  1.090
 66O  C5  H5   single  0.970  0.020  1.090
 66O  C6  H61  single  0.970  0.020  1.090
 66O  C6  H62  single  0.970  0.020  1.090
 66O  C6  H63  single  0.970  0.020  1.090
 66O  O2  HO2  single  0.850  0.020  0.980
 66O  O3  HO3  single  0.850  0.020  0.980
 66O  O4  HO4  single  0.850  0.020  0.980
 66O  O1  HO1  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
 66O  H1   C1  O1   110.64  3.000
 66O  H1   C1  O5   104.31  3.000
 66O  O1   C1  O5   112.92  3.000
 66O  H1   C1  C2   108.69  3.000
 66O  O1   C1  C2   110.07  3.000
 66O  O5   C1  C2   110.01  3.000
 66O  H2   C2  O2   110.76  3.000
 66O  H2   C2  C3   106.07  3.000
 66O  O2   C2  C3   113.19  3.000
 66O  H2   C2  C1   105.33  3.000
 66O  C3   C2  C1   112.83  3.000
 66O  O2   C2  C1   108.37  3.000
 66O  H3   C3  O3   110.63  3.000
 66O  H3   C3  C4   108.20  3.000
 66O  O3   C3  C4   110.99  3.000
 66O  H3   C3  C2   107.77  3.000
 66O  C4   C3  C2   109.45  3.000
 66O  O3   C3  C2   109.72  3.000
 66O  H4   C4  O4   110.70  3.000
 66O  H4   C4  C5   107.79  3.000
 66O  O4   C4  C5   113.01  3.000
 66O  H4   C4  C3   108.33  3.000
 66O  O4   C4  C3   107.16  3.000
 66O  C5   C4  C3   109.76  3.000
 66O  H5   C5  O5   110.22  3.000
 66O  H5   C5  C6   108.35  3.000
 66O  O5   C5  C6   107.29  3.000
 66O  H5   C5  C4   107.15  3.000
 66O  C6   C5  C4   113.10  3.000
 66O  O5   C5  C4   110.72  3.000
 66O  H63  C6  H62  107.67  3.000
 66O  H63  C6  H61  108.26  3.000
 66O  H62  C6  H61  107.46  3.000
 66O  H63  C6  C5   112.15  3.000
 66O  H62  C6  C5   110.87  3.000
 66O  H61  C6  C5   110.26  3.000
 66O  HO2  O2  C2   108.08  3.000
 66O  HO3  O3  C3   107.77  3.000
 66O  HO4  O4  C4   109.03  3.000
 66O  C5   O5  C1   115.74  3.000
 66O  HO1  O1  C1   108.34  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
 66O  chir_01  C1  C2  O5  O1  negativ
 66O  chir_02  C2  O2  C1  C3  positiv
 66O  chir_03  C3  O3  C2  C4  positiv
 66O  chir_04  C4  O4  C5  C3  positiv
 66O  chir_05  C5  O5  C4  C6  positiv

