# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:37:38 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: L-galactonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[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
 2Q2  2Q2  'L-galactonic acid        '  ligand  25  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2Q2
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
 2Q2  OAA  O  O     0  -0.439  -3.7592  -0.1503  -0.7736
 2Q2  CAI  C  C     0   0.516  -2.9355   0.2006   0.0354
 2Q2  OAC  O  OH1   0  -0.581  -3.0282   1.2916   0.7698
 2Q2  CAK  C  CH1   0  -0.082  -1.6727  -0.5900   0.3169
 2Q2  OAE  O  OH1   0  -0.670  -1.6918  -1.7901  -0.4036
 2Q2  CAM  C  CH1   0  -0.016  -0.4440   0.2504  -0.0664
 2Q2  OAG  O  OH1   0  -0.662  -0.5387   0.6674  -1.4063
 2Q2  CAL  C  CH1   0  -0.020   0.8622  -0.5120   0.2067
 2Q2  OAF  O  OH1   0  -0.666   0.9195  -0.9267   1.5539
 2Q2  CAJ  C  CH1   0  -0.013   2.0946   0.3022  -0.2041
 2Q2  OAD  O  OH1   0  -0.670   2.1516   1.5434   0.4691
 2Q2  CAH  C  CH2   0  -0.169   3.3631  -0.5127  -0.0231
 2Q2  OAB  O  OH1   0  -0.671   4.4437   0.1983  -0.5813
 2Q2  H1   H  HOH1  0   0.491  -3.8433   1.7728   0.5606
 2Q2  H2   H  HCH1  0   0.271  -1.6439  -0.7972   1.3932
 2Q2  H3   H  HOH1  0   0.453  -2.4592  -1.7827  -0.9903
 2Q2  H4   H  HCH1  0   0.257  -0.4438   1.1603   0.5412
 2Q2  H5   H  HOH1  0   0.446  -0.5465  -0.1148  -1.9707
 2Q2  H6   H  HCH1  0   0.242   0.8632  -1.4296  -0.3914
 2Q2  H7   H  HOH1  0   0.444   0.8677  -0.1498   2.1222
 2Q2  H8   H  HCH1  0   0.234   1.9958   0.5333  -1.2690
 2Q2  H9   H  HOH1  0   0.447   2.6018   1.4306   1.3123
 2Q2  H10  H  HCH2  0   0.200   3.5246  -0.7150   1.0445
 2Q2  H11  H  HCH2  0   0.203   3.2235  -1.4865  -0.5114
 2Q2  H12  H  HOH1  0   0.456   5.2462  -0.3040  -0.4150

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
 2Q2  OAB  CAH  single  1.409  0.020  1.409
 2Q2  CAH  CAJ  single  1.519  0.020  1.519
 2Q2  OAD  CAJ  single  1.413  0.020  1.413
 2Q2  CAJ  CAL  single  1.533  0.020  1.533
 2Q2  OAF  CAL  single  1.411  0.020  1.411
 2Q2  CAL  CAM  single  1.537  0.020  1.537
 2Q2  CAM  OAG  single  1.406  0.020  1.406
 2Q2  CAM  CAK  single  1.537  0.020  1.537
 2Q2  CAK  OAE  single  1.400  0.020  1.400
 2Q2  CAK  CAI  single  1.516  0.020  1.516
 2Q2  OAA  CAI  double  1.207  0.020  1.207
 2Q2  CAI  OAC  single  1.318  0.020  1.318
 2Q2  OAC  H1   single  0.850  0.020  0.980
 2Q2  CAK  H2   single  0.970  0.020  1.090
 2Q2  OAE  H3   single  0.850  0.020  0.980
 2Q2  CAM  H4   single  0.970  0.020  1.090
 2Q2  OAG  H5   single  0.850  0.020  0.980
 2Q2  CAL  H6   single  0.970  0.020  1.090
 2Q2  OAF  H7   single  0.850  0.020  0.980
 2Q2  CAJ  H8   single  0.970  0.020  1.090
 2Q2  OAD  H9   single  0.850  0.020  0.980
 2Q2  CAH  H10  single  0.970  0.020  1.090
 2Q2  CAH  H11  single  0.970  0.020  1.090
 2Q2  OAB  H12  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
 2Q2  CAK  CAI  OAC  112.75  3.000
 2Q2  OAC  CAI  OAA  124.48  3.000
 2Q2  CAK  CAI  OAA  122.78  3.000
 2Q2  H1   OAC  CAI  110.47  3.000
 2Q2  H2   CAK  CAM  109.10  3.000
 2Q2  H2   CAK  OAE  110.10  3.000
 2Q2  CAM  CAK  OAE  110.57  3.000
 2Q2  H2   CAK  CAI  107.62  3.000
 2Q2  OAE  CAK  CAI  109.88  3.000
 2Q2  CAM  CAK  CAI  109.53  3.000
 2Q2  H3   OAE  CAK  108.48  3.000
 2Q2  H4   CAM  CAL  108.28  3.000
 2Q2  H4   CAM  OAG  106.42  3.000
 2Q2  CAL  CAM  OAG  111.94  3.000
 2Q2  H4   CAM  CAK  108.44  3.000
 2Q2  OAG  CAM  CAK  110.24  3.000
 2Q2  CAL  CAM  CAK  111.33  3.000
 2Q2  H5   OAG  CAM  108.52  3.000
 2Q2  H6   CAL  CAJ  107.33  3.000
 2Q2  H6   CAL  OAF  105.97  3.000
 2Q2  CAJ  CAL  OAF  112.29  3.000
 2Q2  H6   CAL  CAM  108.62  3.000
 2Q2  OAF  CAL  CAM  110.49  3.000
 2Q2  CAJ  CAL  CAM  111.84  3.000
 2Q2  H7   OAF  CAL  108.90  3.000
 2Q2  H8   CAJ  CAH  107.75  3.000
 2Q2  H8   CAJ  OAD  106.37  3.000
 2Q2  CAH  CAJ  OAD  112.39  3.000
 2Q2  H8   CAJ  CAL  107.48  3.000
 2Q2  OAD  CAJ  CAL  111.79  3.000
 2Q2  CAH  CAJ  CAL  110.76  3.000
 2Q2  H9   OAD  CAJ  109.47  3.000
 2Q2  H11  CAH  H10  106.71  3.000
 2Q2  H11  CAH  OAB  111.64  3.000
 2Q2  H10  CAH  OAB  111.42  3.000
 2Q2  H11  CAH  CAJ  108.46  3.000
 2Q2  H10  CAH  CAJ  109.72  3.000
 2Q2  OAB  CAH  CAJ  108.82  3.000
 2Q2  H12  OAB  CAH  107.94  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
 2Q2  CONST_01  H1  OAC  CAI  OAA  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
 2Q2  chir_01  CAK  CAM  OAE  CAI  positiv
 2Q2  chir_02  CAM  OAG  CAK  CAL  negativ
 2Q2  chir_03  CAL  OAF  CAM  CAJ  negativ
 2Q2  chir_04  CAJ  OAD  CAL  CAH  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
 2Q2  plan-1  OAA  0.020
 2Q2  plan-1  CAI  0.020
 2Q2  plan-1  OAC  0.020
 2Q2  plan-1  CAK  0.020
 2Q2  plan-1  H1   0.020

