# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 16:47:53 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: L-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H](O)[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
 62W  62W  'L-glucitol               '  ligand  26  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_62W
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
 62W  OAA  O  OH1   0  -0.672  -4.3741  -0.1791   0.0912
 62W  CAG  C  CH2   0  -0.160  -3.1775   0.4339   0.5137
 62W  CAI  C  CH1   0  -0.023  -2.0010  -0.3094  -0.0998
 62W  OAC  O  OH1   0  -0.662  -1.9944  -1.6687   0.2769
 62W  CAK  C  CH1   0  -0.022  -0.6691   0.3785   0.2529
 62W  OAE  O  OH1   0  -0.662  -0.6716   1.7257  -0.1607
 62W  CAL  C  CH1   0   0.002   0.5399  -0.3960  -0.2827
 62W  OAF  O  OH1   0  -0.678   0.5171  -0.4829  -1.6904
 62W  CAJ  C  CH1   0  -0.011   1.8755   0.1818   0.2020
 62W  OAD  O  OH1   0  -0.677   2.2107   1.2807  -0.6178
 62W  CAH  C  CH2   0  -0.177   2.9623  -0.8817   0.1452
 62W  OAB  O  OH1   0  -0.677   4.1894  -0.2601   0.4642
 62W  H1   H  HOH1  0   0.454  -5.1065   0.3642   0.3942
 62W  H2   H  HCH2  0   0.207  -3.1351   1.4852   0.2131
 62W  H3   H  HCH2  0   0.186  -3.0790   0.4137   1.6107
 62W  H4   H  HCH1  0   0.228  -2.1178  -0.3066  -1.1899
 62W  H5   H  HOH1  0   0.444  -1.9550  -1.7227   1.2384
 62W  H6   H  HCH1  0   0.230  -0.5767   0.4020   1.3467
 62W  H7   H  HOH1  0   0.441  -0.7270   1.7505  -1.1224
 62W  H8   H  HCH1  0   0.236   0.4638  -1.4148   0.1102
 62W  H9   H  HOH1  0   0.444   1.0462   0.2511  -2.0284
 62W  H10  H  HCH1  0   0.217   1.7618   0.4981   1.2495
 62W  H11  H  HOH1  0   0.452   3.1689   1.3872  -0.5841
 62W  H12  H  HCH2  0   0.207   2.7146  -1.6802   0.8553
 62W  H13  H  HCH2  0   0.209   2.9900  -1.3284  -0.8560
 62W  H14  H  HOH1  0   0.463   4.9079  -0.8216   0.1609

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
 62W  OAB  CAH  single  1.412  0.020  1.412
 62W  OAD  CAJ  single  1.411  0.020  1.411
 62W  CAJ  CAH  single  1.522  0.020  1.522
 62W  CAJ  CAL  single  1.534  0.020  1.534
 62W  OAF  CAL  single  1.411  0.020  1.411
 62W  OAE  CAK  single  1.409  0.020  1.409
 62W  CAL  CAK  single  1.532  0.020  1.532
 62W  CAK  CAI  single  1.540  0.020  1.540
 62W  CAI  OAC  single  1.411  0.020  1.411
 62W  CAI  CAG  single  1.521  0.020  1.521
 62W  CAG  OAA  single  1.409  0.020  1.409
 62W  OAA  H1   single  0.850  0.020  0.980
 62W  CAG  H2   single  0.970  0.020  1.090
 62W  CAG  H3   single  0.970  0.020  1.090
 62W  CAI  H4   single  0.970  0.020  1.090
 62W  OAC  H5   single  0.850  0.020  0.980
 62W  CAK  H6   single  0.970  0.020  1.090
 62W  OAE  H7   single  0.850  0.020  0.980
 62W  CAL  H8   single  0.970  0.020  1.090
 62W  OAF  H9   single  0.850  0.020  0.980
 62W  CAJ  H10  single  0.970  0.020  1.090
 62W  OAD  H11  single  0.850  0.020  0.980
 62W  CAH  H12  single  0.970  0.020  1.090
 62W  CAH  H13  single  0.970  0.020  1.090
 62W  OAB  H14  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
 62W  H1   OAA  CAG  107.86  3.000
 62W  H3   CAG  H2   106.71  3.000
 62W  H3   CAG  CAI  108.88  3.000
 62W  H2   CAG  CAI  109.19  3.000
 62W  H3   CAG  OAA  111.50  3.000
 62W  H2   CAG  OAA  111.62  3.000
 62W  CAI  CAG  OAA  108.87  3.000
 62W  H4   CAI  CAK  108.58  3.000
 62W  H4   CAI  OAC  105.58  3.000
 62W  CAK  CAI  OAC  111.42  3.000
 62W  H4   CAI  CAG  108.51  3.000
 62W  OAC  CAI  CAG  111.52  3.000
 62W  CAK  CAI  CAG  111.00  3.000
 62W  H5   OAC  CAI  108.70  3.000
 62W  H6   CAK  CAL  107.01  3.000
 62W  H6   CAK  OAE  105.78  3.000
 62W  CAL  CAK  OAE  112.46  3.000
 62W  H6   CAK  CAI  108.09  3.000
 62W  CAL  CAK  CAI  112.12  3.000
 62W  OAE  CAK  CAI  110.99  3.000
 62W  H7   OAE  CAK  108.52  3.000
 62W  H8   CAL  CAJ  107.32  3.000
 62W  H8   CAL  OAF  107.44  3.000
 62W  CAJ  CAL  OAF  110.65  3.000
 62W  H8   CAL  CAK  106.87  3.000
 62W  OAF  CAL  CAK  111.54  3.000
 62W  CAJ  CAL  CAK  112.72  3.000
 62W  H9   OAF  CAL  107.07  3.000
 62W  H10  CAJ  CAH  108.08  3.000
 62W  H10  CAJ  OAD  110.71  3.000
 62W  CAH  CAJ  OAD  110.67  3.000
 62W  H10  CAJ  CAL  108.61  3.000
 62W  CAH  CAJ  CAL  110.30  3.000
 62W  OAD  CAJ  CAL  108.45  3.000
 62W  H11  OAD  CAJ  107.55  3.000
 62W  H13  CAH  H12  107.47  3.000
 62W  H13  CAH  OAB  111.32  3.000
 62W  H12  CAH  OAB  111.74  3.000
 62W  H13  CAH  CAJ  109.68  3.000
 62W  H12  CAH  CAJ  108.86  3.000
 62W  OAB  CAH  CAJ  107.74  3.000
 62W  H14  OAB  CAH  108.74  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
 62W  chir_01  CAI  CAK  OAC  CAG  negativ
 62W  chir_02  CAK  OAE  CAI  CAL  negativ
 62W  chir_03  CAL  OAF  CAK  CAJ  positiv
 62W  chir_04  CAJ  OAD  CAL  CAH  negativ

