# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 23:35:45 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1OC(=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
 149  149  '(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)'  D-saccharide  22  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 GRAND
;

data_comp_149
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
 149  C1   C  C     0   0.529   0.4436   1.4129   0.2270
 149  C2   C  CH1   0  -0.111   1.5244   0.3376   0.2112
 149  C3   C  CH1   0   0.014   1.1438  -0.8681  -0.6333
 149  C4   C  CH1   0  -0.045  -0.2493  -1.3241  -0.2251
 149  C5   C  CH1   0  -0.009  -1.2251  -0.1976  -0.4966
 149  C6   C  CH2   0  -0.152  -2.6249  -0.5034  -0.0122
 149  O1   O  O     0  -0.430   0.7065   2.5664   0.4422
 149  O2   O  OH1   0  -0.658   2.7377   0.8477  -0.2589
 149  O3   O  OH1   0  -0.666   2.0274  -1.9396  -0.4405
 149  O4   O  OH1   0  -0.665  -0.3137  -1.6747   1.1334
 149  O5   O  O2    0  -0.443  -0.8263   1.0520   0.0968
 149  O6   O  OH1   0  -0.668  -3.4913   0.4898  -0.5021
 149  H2   H  HCH1  0   0.269   1.6066   0.0027   1.2566
 149  H3   H  HCH1  0   0.234   1.1083  -0.5647  -1.6908
 149  H4   H  HCH1  0   0.262  -0.5497  -2.1608  -0.8715
 149  H5   H  HCH1  0   0.269  -1.2555  -0.0472  -1.5811
 149  H61  H  HCH2  0   0.212  -2.8901  -1.4994  -0.3892
 149  H62  H  HCH2  0   0.217  -2.6389  -0.5559   1.0819
 149  HO2  H  HOH1  0   0.464   3.1033   1.4494   0.3974
 149  HO3  H  HOH1  0   0.459   2.9286  -1.6314  -0.5837
 149  HO4  H  HOH1  0   0.460   0.3119  -2.3897   1.2928
 149  HO6  H  HOH1  0   0.460  -4.3709   0.3157  -0.1556

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
 149  C1  C2   single  1.525  0.020  1.525
 149  C1  O1   double  1.203  0.020  1.203
 149  C1  O5   single  1.327  0.020  1.327
 149  C2  C3   single  1.520  0.020  1.520
 149  C2  O2   single  1.398  0.020  1.398
 149  C2  H2   single  0.970  0.020  1.090
 149  C3  C4   single  1.522  0.020  1.522
 149  C3  O3   single  1.402  0.020  1.402
 149  C3  H3   single  0.970  0.020  1.090
 149  C4  C5   single  1.515  0.020  1.515
 149  C4  O4   single  1.405  0.020  1.405
 149  C4  H4   single  0.970  0.020  1.090
 149  C5  C6   single  1.512  0.020  1.512
 149  C5  O5   single  1.440  0.020  1.440
 149  C5  H5   single  0.970  0.020  1.090
 149  C6  O6   single  1.406  0.020  1.406
 149  C6  H61  single  0.970  0.020  1.090
 149  C6  H62  single  0.970  0.020  1.090
 149  O2  HO2  single  0.850  0.020  0.980
 149  O3  HO3  single  0.850  0.020  0.980
 149  O4  HO4  single  0.850  0.020  0.980
 149  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
 149  O5   C1  O1   119.20  3.000
 149  O5   C1  C2   119.06  3.000
 149  O1   C1  C2   121.56  3.000
 149  H2   C2  O2   111.45  3.000
 149  H2   C2  C3   107.76  3.000
 149  O2   C2  C3   108.66  3.000
 149  H2   C2  C1   104.93  3.000
 149  O2   C2  C1   111.19  3.000
 149  C3   C2  C1   112.80  3.000
 149  H3   C3  O3   111.29  3.000
 149  H3   C3  C4   108.11  3.000
 149  O3   C3  C4   108.12  3.000
 149  H3   C3  C2   108.85  3.000
 149  O3   C3  C2   111.83  3.000
 149  C4   C3  C2   108.53  3.000
 149  H4   C4  O4   111.48  3.000
 149  H4   C4  C5   106.54  3.000
 149  O4   C4  C5   109.24  3.000
 149  H4   C4  C3   108.70  3.000
 149  O4   C4  C3   112.10  3.000
 149  C5   C4  C3   108.59  3.000
 149  H5   C5  O5   107.26  3.000
 149  H5   C5  C6   108.62  3.000
 149  O5   C5  C6   107.45  3.000
 149  H5   C5  C4   107.30  3.000
 149  O5   C5  C4   113.15  3.000
 149  C6   C5  C4   112.85  3.000
 149  H62  C6  H61  107.25  3.000
 149  H62  C6  O6   111.96  3.000
 149  H61  C6  O6   111.86  3.000
 149  H62  C6  C5   109.97  3.000
 149  H61  C6  C5   107.28  3.000
 149  O6   C6  C5   108.41  3.000
 149  HO2  O2  C2   109.18  3.000
 149  HO3  O3  C3   108.94  3.000
 149  HO4  O4  C4   108.40  3.000
 149  C5   O5  C1   122.80  3.000
 149  HO6  O6  C6   108.08  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 149  Var_01  O1  C1  O5  C5  163.26  30.0  1

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
 149  chir_01  C2  C1  C3  O2  negativ
 149  chir_02  C3  O3  C2  C4  positiv
 149  chir_03  C4  O4  C3  C5  positiv
 149  chir_04  C5  O5  C4  C6  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
 149  plan-1  C1  0.020
 149  plan-1  C2  0.020
 149  plan-1  O1  0.020
 149  plan-1  O5  0.020

