# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:31:29 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O1)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
 HLA  HLA  1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol  ligand  30  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HLA
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
 HLA  C4   C  CH1   0  -0.039  -0.3780   0.3537  -0.6505
 HLA  C5   C  CH1   0   0.026  -0.4262  -1.1387  -0.9648
 HLA  C6   C  CH2   0  -0.250   0.9833  -1.6822  -0.8840
 HLA  C3   C  CH1   0   0.024  -1.7817   0.9211  -0.5307
 HLA  C1   C  CH2   0  -0.217  -2.5487  -1.3782   0.0087
 HLA  C2   C  CH1   0  -0.006  -2.6144   0.0871   0.4323
 HLA  CAM  C  CT    0   0.406   1.5683  -0.0018   0.6630
 HLA  CAN  C  CH3   0  -0.691   2.0353   0.1562   2.1016
 HLA  CAO  C  C     0   0.484   2.5542   0.7756  -0.2432
 HLA  O2   O  OH1   0  -0.673  -3.9381   0.5708   0.3701
 HLA  O3   O  OH1   0  -0.666  -1.6986   2.2697  -0.1553
 HLA  O4   O  O2    0  -0.488   0.3014   0.5641   0.5752
 HLA  O5   O  O2    0  -0.486  -1.2197  -1.8409  -0.0385
 HLA  O6   O  O2    0  -0.478   1.5741  -1.3611   0.3616
 HLA  OAP  O  O     0  -0.418   2.3887   1.9164  -0.5845
 HLA  OAQ  O  OH1   0  -0.578   3.6311   0.0611  -0.5196
 HLA  H1   H  HCH1  0   0.253   0.1384   0.8650  -1.4745
 HLA  H2   H  HCH1  0   0.241  -0.8000  -1.2760  -1.9907
 HLA  H3   H  HCH2  0   0.269   0.9930  -2.7692  -0.9668
 HLA  H4   H  HCH2  0   0.232   1.5665  -1.2846  -1.7249
 HLA  H5   H  HCH1  0   0.216  -2.2346   0.8188  -1.5312
 HLA  H6   H  HCH2  0   0.247  -3.0803  -2.0057   0.7270
 HLA  H7   H  HCH2  0   0.206  -3.0440  -1.4973  -0.9667
 HLA  H8   H  HCH1  0   0.224  -2.2054   0.1901   1.4454
 HLA  H9   H  HCH3  0   0.253   2.0661   1.2082   2.3824
 HLA  H10  H  HCH3  0   0.262   1.3424  -0.3596   2.7666
 HLA  H11  H  HCH3  0   0.253   3.0289  -0.2663   2.2395
 HLA  H12  H  HOH1  0   0.460  -4.4231   0.2419   1.1325
 HLA  H13  H  HOH1  0   0.451  -2.5961   2.6074  -0.0689
 HLA  H14  H  HOH1  0   0.486   4.2577   0.5901  -1.0374

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
 HLA  O2   C2   single  1.411  0.020  1.411
 HLA  C1   C2   single  1.527  0.020  1.527
 HLA  C1   O5   single  1.408  0.020  1.408
 HLA  C2   C3   single  1.522  0.020  1.522
 HLA  O5   C5   single  1.407  0.020  1.407
 HLA  C3   O3   single  1.402  0.020  1.402
 HLA  C3   C4   single  1.519  0.020  1.519
 HLA  C5   C4   single  1.526  0.020  1.526
 HLA  C5   C6   single  1.513  0.020  1.513
 HLA  C4   O4   single  1.417  0.020  1.417
 HLA  C6   O6   single  1.416  0.020  1.416
 HLA  O4   CAM  single  1.390  0.020  1.390
 HLA  O6   CAM  single  1.392  0.020  1.392
 HLA  CAM  CAN  single  1.521  0.020  1.521
 HLA  CAM  CAO  single  1.548  0.020  1.548
 HLA  CAO  OAP  double  1.202  0.020  1.202
 HLA  CAO  OAQ  single  1.322  0.020  1.322
 HLA  C4   H1   single  0.970  0.020  1.090
 HLA  C5   H2   single  0.970  0.020  1.090
 HLA  C6   H3   single  0.970  0.020  1.090
 HLA  C6   H4   single  0.970  0.020  1.090
 HLA  C3   H5   single  0.970  0.020  1.090
 HLA  C1   H6   single  0.970  0.020  1.090
 HLA  C1   H7   single  0.970  0.020  1.090
 HLA  C2   H8   single  0.970  0.020  1.090
 HLA  CAN  H9   single  0.970  0.020  1.090
 HLA  CAN  H10  single  0.970  0.020  1.090
 HLA  CAN  H11  single  0.970  0.020  1.090
 HLA  O2   H12  single  0.850  0.020  0.980
 HLA  O3   H13  single  0.850  0.020  0.980
 HLA  OAQ  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
 HLA  H1   C4   O4   110.75  3.000
 HLA  H1   C4   C3   108.65  3.000
 HLA  O4   C4   C3   108.63  3.000
 HLA  H1   C4   C5   108.39  3.000
 HLA  O4   C4   C5   109.78  3.000
 HLA  C3   C4   C5   110.63  3.000
 HLA  H2   C5   O5   111.09  3.000
 HLA  H2   C5   C6   108.75  3.000
 HLA  O5   C5   C6   108.12  3.000
 HLA  H2   C5   C4   108.95  3.000
 HLA  C6   C5   C4   108.11  3.000
 HLA  O5   C5   C4   111.73  3.000
 HLA  H4   C6   H3   107.35  3.000
 HLA  H4   C6   O6   111.73  3.000
 HLA  H3   C6   O6   106.81  3.000
 HLA  H4   C6   C5   108.90  3.000
 HLA  H3   C6   C5   111.24  3.000
 HLA  O6   C6   C5   110.76  3.000
 HLA  H5   C3   O3   110.87  3.000
 HLA  H5   C3   C2   107.37  3.000
 HLA  O3   C3   C2   112.96  3.000
 HLA  H5   C3   C4   105.86  3.000
 HLA  O3   C3   C4   109.00  3.000
 HLA  C2   C3   C4   110.54  3.000
 HLA  H7   C1   H6   107.56  3.000
 HLA  H7   C1   O5   111.07  3.000
 HLA  H6   C1   O5   107.02  3.000
 HLA  H7   C1   C2   109.30  3.000
 HLA  H6   C1   C2   110.37  3.000
 HLA  O5   C1   C2   111.43  3.000
 HLA  H8   C2   O2   110.99  3.000
 HLA  H8   C2   C1   109.28  3.000
 HLA  O2   C2   C1   110.93  3.000
 HLA  H8   C2   C3   109.20  3.000
 HLA  C1   C2   C3   109.08  3.000
 HLA  O2   C2   C3   107.31  3.000
 HLA  O6   CAM  O4   112.80  3.000
 HLA  O6   CAM  CAO  111.15  3.000
 HLA  O4   CAM  CAO  109.81  3.000
 HLA  CAO  CAM  CAN  107.82  3.000
 HLA  O6   CAM  CAN  107.75  3.000
 HLA  O4   CAM  CAN  107.30  3.000
 HLA  H11  CAN  H10  108.62  3.000
 HLA  H11  CAN  H9   108.45  3.000
 HLA  H10  CAN  H9   108.52  3.000
 HLA  H11  CAN  CAM  111.09  3.000
 HLA  H10  CAN  CAM  109.44  3.000
 HLA  H9   CAN  CAM  110.67  3.000
 HLA  OAQ  CAO  OAP  124.45  3.000
 HLA  OAQ  CAO  CAM  111.71  3.000
 HLA  OAP  CAO  CAM  123.71  3.000
 HLA  H12  O2   C2   108.73  3.000
 HLA  H13  O3   C3   107.82  3.000
 HLA  CAM  O4   C4   115.54  3.000
 HLA  C1   O5   C5   112.97  3.000
 HLA  CAM  O6   C6   114.22  3.000
 HLA  H14  OAQ  CAO  110.08  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
 HLA  CONST_01  H14  OAQ  CAO  CAM  180.00   0.0  0
 HLA  Var_01    C2   C1   O5   C5   -61.07  30.0  1

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
 HLA  chir_01  C4   C3  C5  O4   positiv
 HLA  chir_02  C5   O5  C6  C4   positiv
 HLA  chir_03  C3   O3  C4  C2   negativ
 HLA  chir_04  C2   O2  C3  C1   positiv
 HLA  chir_05  CAM  O6  O4  CAO  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
 HLA  plan-1  CAM  0.020
 HLA  plan-1  CAO  0.020
 HLA  plan-1  OAP  0.020
 HLA  plan-1  OAQ  0.020
 HLA  plan-1  H14  0.020

