# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 21:33:10 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-deoxy-beta-L-fructofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@](O)(CO)[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
 LRH  LRH  6-deoxy-beta-L-fructofuranose  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_LRH
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
 LRH  C1    C  CH2   0  -0.190   0.6130  -1.0254  -2.3823
 LRH  C2    C  CT    0   0.458   1.7139  -0.5404  -1.4482
 LRH  C3    C  CH1   0  -0.040   1.1730  -0.2673  -0.0163
 LRH  C4    C  CH1   0   0.024   1.7074  -1.4480   0.7885
 LRH  C5    C  CH1   0  -0.022   2.9937  -1.8060   0.0414
 LRH  C6    C  CH3   0  -0.680   4.2167  -1.0358   0.5091
 LRH  O1    O  OH1   0  -0.675   1.1742  -1.1975  -3.6642
 LRH  O2    O  OH1   0  -0.682   2.2790   0.6369  -1.9336
 LRH  O3    O  OH1   0  -0.672   1.6410   0.9373   0.5233
 LRH  O4    O  OH1   0  -0.674   0.7446  -2.4738   0.7024
 LRH  O5    O  O2    0  -0.517   2.6856  -1.5519  -1.3243
 LRH  H1C1  H  HCH2  0   0.220  -0.1897  -0.2796  -2.3933
 LRH  H1C2  H  HCH2  0   0.212   0.1895  -1.9563  -1.9874
 LRH  H1    H  HOH1  0   0.465   0.4726  -1.1319  -4.3174
 LRH  H3    H  HCH1  0   0.234   0.0739  -0.2838  -0.0198
 LRH  H2    H  HOH1  0   0.460   2.2833   0.6079  -2.8992
 LRH  H4    H  HCH1  0   0.236   1.9038  -1.1669   1.8305
 LRH  HA    H  HOH1  0   0.453   1.8450   1.5309  -0.2101
 LRH  H5    H  HCH1  0   0.241   3.2031  -2.8775   0.1313
 LRH  HB    H  HOH1  0   0.454   1.1016  -3.2646   1.1186
 LRH  H6C1  H  HCH3  0   0.232   4.0682   0.0423   0.4721
 LRH  H6C2  H  HCH3  0   0.228   4.4559  -1.3071   1.5382
 LRH  H6C3  H  HCH3  0   0.234   5.0815  -1.2843  -0.1067

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
 LRH  C1  C2    single  1.523  0.020  1.523
 LRH  C2  C3    single  1.555  0.020  1.555
 LRH  C3  C4    single  1.526  0.020  1.526
 LRH  C4  C5    single  1.530  0.020  1.530
 LRH  C5  C6    single  1.519  0.020  1.519
 LRH  C1  O1    single  1.410  0.020  1.410
 LRH  C2  O2    single  1.393  0.020  1.393
 LRH  C3  O3    single  1.400  0.020  1.400
 LRH  C4  O4    single  1.409  0.020  1.409
 LRH  C2  O5    single  1.408  0.020  1.408
 LRH  C5  O5    single  1.423  0.020  1.423
 LRH  C1  H1C1  single  0.970  0.020  1.090
 LRH  C1  H1C2  single  0.970  0.020  1.090
 LRH  O1  H1    single  0.850  0.020  0.980
 LRH  C3  H3    single  0.970  0.020  1.090
 LRH  O2  H2    single  0.850  0.020  0.980
 LRH  C4  H4    single  0.970  0.020  1.090
 LRH  O3  HA    single  0.850  0.020  0.980
 LRH  C5  H5    single  0.970  0.020  1.090
 LRH  O4  HB    single  0.850  0.020  0.980
 LRH  C6  H6C1  single  0.970  0.020  1.090
 LRH  C6  H6C2  single  0.970  0.020  1.090
 LRH  C6  H6C3  single  0.970  0.020  1.090

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
 LRH  H1C2  C1  H1C1  107.37  3.000
 LRH  H1C2  C1  O1    112.19  3.000
 LRH  H1C1  C1  O1    111.44  3.000
 LRH  H1C2  C1  C2    109.19  3.000
 LRH  H1C1  C1  C2    108.59  3.000
 LRH  O1    C1  C2    107.99  3.000
 LRH  O5    C2  O2    110.96  3.000
 LRH  O5    C2  C3    106.57  3.000
 LRH  O2    C2  C3    108.27  3.000
 LRH  O5    C2  C1    108.90  3.000
 LRH  O2    C2  C1    110.40  3.000
 LRH  C3    C2  C1    111.68  3.000
 LRH  H3    C3  O3    110.39  3.000
 LRH  H3    C3  C4    109.90  3.000
 LRH  O3    C3  C4    110.21  3.000
 LRH  H3    C3  C2    110.01  3.000
 LRH  O3    C3  C2    112.93  3.000
 LRH  C4    C3  C2    103.18  3.000
 LRH  H4    C4  O4    111.51  3.000
 LRH  H4    C4  C5    111.92  3.000
 LRH  O4    C4  C5    111.97  3.000
 LRH  H4    C4  C3    111.44  3.000
 LRH  O4    C4  C3    106.97  3.000
 LRH  C5    C4  C3    102.60  3.000
 LRH  H5    C5  O5    107.15  3.000
 LRH  H5    C5  C6    108.47  3.000
 LRH  O5    C5  C6    112.29  3.000
 LRH  H5    C5  C4    110.46  3.000
 LRH  O5    C5  C4    104.17  3.000
 LRH  C6    C5  C4    114.07  3.000
 LRH  H6C3  C6  H6C2  107.59  3.000
 LRH  H6C3  C6  H6C1  108.34  3.000
 LRH  H6C2  C6  H6C1  107.95  3.000
 LRH  H6C3  C6  C5    110.43  3.000
 LRH  H6C2  C6  C5    109.93  3.000
 LRH  H6C1  C6  C5    112.45  3.000
 LRH  H1    O1  C1    108.61  3.000
 LRH  H2    O2  C2    108.94  3.000
 LRH  HA    O3  C3    107.87  3.000
 LRH  HB    O4  C4    108.56  3.000
 LRH  C5    O5  C2    111.23  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
 LRH  chir_01  C2  C3  O2  O5  negativ
 LRH  chir_02  C3  O3  C4  C2  positiv
 LRH  chir_03  C4  O4  C3  C5  positiv
 LRH  chir_04  C5  O5  C4  C6  positiv

