# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 10:54:14 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 6-deoxy-L-galactonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
#
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
 LFC  LFC  '6-deoxy-L-galactonic acid'  L-saccharide  23  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_LFC
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
 LFC  O1A  O  O      0  -0.608  -4.1502  -1.5403   2.3075
 LFC  C1   C  C      0   0.401  -3.6379  -0.4000   2.2456
 LFC  O1B  O  OC    -1  -0.599  -3.8590   0.5688   2.9882
 LFC  C2   C  CH1    0  -0.108  -2.6095  -0.2109   1.1072
 LFC  O2   O  OH1    0  -0.700  -2.4558  -1.4208   0.4103
 LFC  C3   C  CH1    0   0.019  -3.0570   0.9198   0.1864
 LFC  O3   O  OH1    0  -0.683  -4.3464   0.5967  -0.2938
 LFC  C4   C  CH1    0   0.005  -2.0654   1.1473  -0.9690
 LFC  O4   O  OH1    0  -0.672  -0.8162   1.5663  -0.4593
 LFC  C5   C  CH1    0  -0.000  -2.6010   2.1076  -2.0305
 LFC  C6   C  CH3    0  -0.686  -1.5958   2.3485  -3.1459
 LFC  O5   O  OH1    0  -0.682  -2.9555   3.3122  -1.3723
 LFC  H2   H  HCH1   0   0.212  -1.6531   0.0890   1.5563
 LFC  HO2  H  HOH1   0   0.427  -3.1286  -1.9863   0.8330
 LFC  H3   H  HCH1   0   0.203  -3.0863   1.8307   0.7984
 LFC  HO3  H  HOH1   0   0.452  -4.7727   1.4091  -0.5811
 LFC  H4   H  HCH1   0   0.236  -1.8848   0.1920  -1.4716
 LFC  HO4  H  HOH1   0   0.439  -0.9270   2.4442  -0.0774
 LFC  H5   H  HCH1   0   0.204  -3.4873   1.6399  -2.4810
 LFC  H61  H  HCH3   0   0.227  -1.3032   1.4060  -3.6111
 LFC  H62  H  HCH3   0   0.227  -0.6946   2.8416  -2.7816
 LFC  H63  H  HCH3   0   0.232  -2.0313   2.9748  -3.9271
 LFC  HO5  H  HOH1   0   0.454  -3.2301   3.9526  -2.0355

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
 LFC  O1A  C1   deloc   1.252  0.020  1.252
 LFC  C1   O1B  deloc   1.240  0.020  1.240
 LFC  C1   C2   single  1.546  0.020  1.546
 LFC  C2   O2   single  1.405  0.020  1.405
 LFC  C2   C3   single  1.525  0.020  1.525
 LFC  C2   H2   single  0.970  0.020  1.090
 LFC  O2   HO2  single  0.850  0.020  0.980
 LFC  C3   O3   single  1.413  0.020  1.413
 LFC  C3   C4   single  1.539  0.020  1.539
 LFC  C3   H3   single  0.970  0.020  1.090
 LFC  O3   HO3  single  0.850  0.020  0.980
 LFC  C4   O4   single  1.413  0.020  1.413
 LFC  C4   C5   single  1.528  0.020  1.528
 LFC  C4   H4   single  0.970  0.020  1.090
 LFC  O4   HO4  single  0.850  0.020  0.980
 LFC  C5   C6   single  1.521  0.020  1.521
 LFC  C5   O5   single  1.418  0.020  1.418
 LFC  C5   H5   single  0.970  0.020  1.090
 LFC  C6   H61  single  0.970  0.020  1.090
 LFC  C6   H62  single  0.970  0.020  1.090
 LFC  C6   H63  single  0.970  0.020  1.090
 LFC  O5   HO5  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
 LFC  C2   C1  O1B  117.64  3.000
 LFC  C2   C1  O1A  114.85  3.000
 LFC  O1B  C1  O1A  127.51  3.000
 LFC  H2   C2  C3   107.45  3.000
 LFC  H2   C2  O2   110.05  3.000
 LFC  C3   C2  O2   111.78  3.000
 LFC  H2   C2  C1   108.15  3.000
 LFC  C3   C2  C1   109.88  3.000
 LFC  O2   C2  C1   109.44  3.000
 LFC  HO2  O2  C2   102.06  3.000
 LFC  H3   C3  C4   108.24  3.000
 LFC  H3   C3  O3   110.77  3.000
 LFC  C4   C3  O3   111.50  3.000
 LFC  H3   C3  C2   106.64  3.000
 LFC  C4   C3  C2   111.94  3.000
 LFC  O3   C3  C2   107.65  3.000
 LFC  HO3  O3  C3   108.24  3.000
 LFC  H4   C4  C5   106.70  3.000
 LFC  H4   C4  O4   106.18  3.000
 LFC  C5   C4  O4   111.97  3.000
 LFC  H4   C4  C3   108.77  3.000
 LFC  C5   C4  C3   112.85  3.000
 LFC  O4   C4  C3   110.03  3.000
 LFC  HO4  O4  C4   108.14  3.000
 LFC  H5   C5  O5   110.51  3.000
 LFC  H5   C5  C6   107.45  3.000
 LFC  O5   C5  C6   111.79  3.000
 LFC  H5   C5  C4   107.46  3.000
 LFC  O5   C5  C4   107.40  3.000
 LFC  C6   C5  C4   112.16  3.000
 LFC  H63  C6  H62  108.02  3.000
 LFC  H63  C6  H61  107.30  3.000
 LFC  H62  C6  H61  108.16  3.000
 LFC  H63  C6  C5   110.61  3.000
 LFC  H62  C6  C5   111.91  3.000
 LFC  H61  C6  C5   110.68  3.000
 LFC  HO5  O5  C5   108.48  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
 LFC  chir_01  C2  C1  O2  C3  negativ
 LFC  chir_02  C3  O3  C2  C4  negativ
 LFC  chir_03  C4  O4  C3  C5  negativ
 LFC  chir_04  C5  O5  C4  C6  positiv

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
 LFC  plan-1  O1A  0.020
 LFC  plan-1  C1   0.020
 LFC  plan-1  O1B  0.020
 LFC  plan-1  C2   0.020

