# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 11:22:49 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  24  12  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.434  -4.1759  -1.4465   2.4268
 LFC  C1    C  C     0   0.509  -3.5839  -0.4111   2.2646
 LFC  O1B   O  OH1   0  -0.592  -3.7577   0.6672   3.0143
 LFC  C2    C  CH1   0  -0.086  -2.5442  -0.1828   1.1759
 LFC  O2    O  OH1   0  -0.652  -2.2339  -1.3840   0.5364
 LFC  C3    C  CH1   0  -0.013  -3.0474   0.9083   0.2225
 LFC  O3    O  OH1   0  -0.678  -4.3084   0.4788  -0.2441
 LFC  C4    C  CH1   0   0.011  -2.0538   1.1484  -0.9273
 LFC  O4    O  OH1   0  -0.669  -0.8202   1.5891  -0.4054
 LFC  C5    C  CH1   0  -0.001  -2.6066   2.1037  -1.9832
 LFC  C6    C  CH3   0  -0.688  -1.6210   2.3277  -3.1195
 LFC  O5    O  OH1   0  -0.680  -2.9330   3.3118  -1.3198
 LFC  HO1B  H  HOH1  0   0.486  -4.4339   0.5032   3.6891
 LFC  H2    H  HCH1  0   0.291  -1.6260   0.1725   1.6514
 LFC  HO2   H  HOH1  0   0.448  -3.0385  -1.7589   0.1607
 LFC  H3    H  HCH1  0   0.237  -3.1358   1.8363   0.8001
 LFC  HO3   H  HOH1  0   0.465  -4.8072   1.2417  -0.5511
 LFC  H4    H  HCH1  0   0.243  -1.8561   0.1970  -1.4292
 LFC  HO4   H  HOH1  0   0.443  -0.9328   2.4914  -0.0854
 LFC  H5    H  HCH1  0   0.209  -3.5061   1.6409  -2.4123
 LFC  H61   H  HCH3  0   0.230  -1.3526   1.3805  -3.5893
 LFC  H62   H  HCH3  0   0.229  -0.7057   2.8081  -2.7737
 LFC  H63   H  HCH3  0   0.235  -2.0641   2.9594  -3.8917
 LFC  HO5   H  HOH1  0   0.457  -3.1829   3.9668  -1.9787

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    double  1.204  0.020  1.204
 LFC  C1   O1B   single  1.325  0.020  1.325
 LFC  C1   C2    single  1.523  0.020  1.523
 LFC  O1B  HO1B  single  0.850  0.020  0.980
 LFC  C2   O2    single  1.396  0.020  1.396
 LFC  C2   C3    single  1.534  0.020  1.534
 LFC  C2   H2    single  0.970  0.020  1.090
 LFC  O2   HO2   single  0.850  0.020  0.980
 LFC  C3   O3    single  1.411  0.020  1.411
 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  1.410  0.020  1.410
 LFC  C4   C5    single  1.527  0.020  1.527
 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  1.416  0.020  1.416
 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  111.85  3.000
 LFC  C2    C1   O1A  124.14  3.000
 LFC  O1B   C1   O1A  124.01  3.000
 LFC  HO1B  O1B  C1   110.35  3.000
 LFC  H2    C2   C3   108.35  3.000
 LFC  H2    C2   O2   106.99  3.000
 LFC  C3    C2   O2   113.60  3.000
 LFC  H2    C2   C1   108.13  3.000
 LFC  C3    C2   C1   109.09  3.000
 LFC  O2    C2   C1   110.51  3.000
 LFC  HO2   O2   C2   109.13  3.000
 LFC  H3    C3   C4   108.27  3.000
 LFC  H3    C3   O3   111.08  3.000
 LFC  C4    C3   O3   112.18  3.000
 LFC  H3    C3   C2   107.52  3.000
 LFC  C4    C3   C2   111.33  3.000
 LFC  O3    C3   C2   106.39  3.000
 LFC  HO3   O3   C3   109.12  3.000
 LFC  H4    C4   C5   106.99  3.000
 LFC  H4    C4   O4   106.48  3.000
 LFC  C5    C4   O4   112.15  3.000
 LFC  H4    C4   C3   108.90  3.000
 LFC  C5    C4   C3   112.36  3.000
 LFC  O4    C4   C3   109.71  3.000
 LFC  HO4   O4   C4   108.25  3.000
 LFC  H5    C5   O5   110.70  3.000
 LFC  H5    C5   C6   107.51  3.000
 LFC  O5    C5   C6   111.94  3.000
 LFC  H5    C5   C4   107.63  3.000
 LFC  O5    C5   C4   107.04  3.000
 LFC  C6    C5   C4   111.97  3.000
 LFC  H63   C6   H62  108.07  3.000
 LFC  H63   C6   H61  107.32  3.000
 LFC  H62   C6   H61  108.22  3.000
 LFC  H63   C6   C5   110.53  3.000
 LFC  H62   C6   C5   111.85  3.000
 LFC  H61   C6   C5   110.69  3.000
 LFC  HO5   O5   C5   108.65  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
 LFC  CONST_01  HO1B  O1B  C1  O1A  0.00  0.0  0

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
 LFC  plan-1  HO1B  0.020

