# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:15:33 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: L-arabinitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@@H](O)[C@@H](O)CO
#
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
 SST  SST  'L-arabinitol             '  ligand  22  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SST
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
 SST  O3   O  OH1   0  -0.665  -0.0364  -1.7777  -0.2214
 SST  O4   O  OH1   0  -0.660   1.2768   1.5710   0.5166
 SST  O2   O  OH1   0  -0.670  -1.3883   0.4705  -1.4412
 SST  C3   C  CH1   0  -0.025  -0.0210  -0.4797   0.3364
 SST  C4   C  CH1   0  -0.028   1.2716   0.2714  -0.0282
 SST  C2   C  CH1   0  -0.009  -1.2823   0.3070  -0.0418
 SST  C5   C  CH2   0  -0.156   2.5012  -0.5181   0.3960
 SST  C1   C  CH2   0  -0.170  -2.5172  -0.3388   0.5622
 SST  H1   H  HOH1  0   0.443   0.1099  -1.7062  -1.1713
 SST  H3   H  HOH1  0   0.444  -1.7736  -0.3246  -1.8234
 SST  H4   H  HOH1  0   0.455   4.4167  -0.3715   0.1766
 SST  H5   H  HOH1  0   0.455  -4.4212   0.0049   0.5988
 SST  H6   H  HCH1  0   0.228  -0.0320  -0.6239   1.4244
 SST  H7   H  HCH1  0   0.229   1.3019   0.4068  -1.1159
 SST  H8   H  HCH1  0   0.233  -1.1885   1.3133   0.3755
 SST  H9   H  HCH2  0   0.206   2.4529  -1.5234  -0.0343
 SST  H10  H  HCH2  0   0.188   2.4845  -0.6410   1.4905
 SST  H11  H  HCH2  0   0.201  -2.3547  -0.4462   1.6430
 SST  H12  H  HCH2  0   0.198  -2.6411  -1.3535   0.1593
 SST  H2   H  HOH1  0   0.445   1.3189   1.5000   1.4768
 SST  O5   O  OH1   0  -0.671   3.6524   0.1735  -0.0292
 SST  O1   O  OH1   0  -0.671  -3.6390   0.4660   0.2834

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
 SST  O5  C5   single  1.409  0.020  1.409
 SST  C5  C4   single  1.522  0.020  1.522
 SST  O4  C4   single  1.409  0.020  1.409
 SST  C1  O1   single  1.408  0.020  1.408
 SST  C1  C2   single  1.519  0.020  1.519
 SST  C4  C3   single  1.539  0.020  1.539
 SST  C2  C3   single  1.534  0.020  1.534
 SST  C2  O2   single  1.413  0.020  1.413
 SST  C3  O3   single  1.413  0.020  1.413
 SST  O3  H1   single  0.850  0.020  0.980
 SST  O4  H2   single  0.850  0.020  0.980
 SST  O2  H3   single  0.850  0.020  0.980
 SST  O5  H4   single  0.850  0.020  0.980
 SST  O1  H5   single  0.850  0.020  0.980
 SST  C3  H6   single  0.970  0.020  1.090
 SST  C4  H7   single  0.970  0.020  1.090
 SST  C2  H8   single  0.970  0.020  1.090
 SST  C5  H9   single  0.970  0.020  1.090
 SST  C5  H10  single  0.970  0.020  1.090
 SST  C1  H11  single  0.970  0.020  1.090
 SST  C1  H12  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
 SST  H1   O3  C3   108.62  3.000
 SST  H2   O4  C4   108.50  3.000
 SST  H3   O2  C2   109.13  3.000
 SST  H6   C3  C2   107.67  3.000
 SST  H6   C3  C4   107.90  3.000
 SST  C2   C3  C4   112.46  3.000
 SST  H6   C3  O3   105.70  3.000
 SST  C2   C3  O3   111.40  3.000
 SST  C4   C3  O3   111.35  3.000
 SST  H7   C4  C5   108.56  3.000
 SST  H7   C4  C3   108.58  3.000
 SST  C5   C4  C3   111.07  3.000
 SST  H7   C4  O4   105.63  3.000
 SST  C3   C4  O4   111.20  3.000
 SST  C5   C4  O4   111.58  3.000
 SST  H8   C2  C1   108.02  3.000
 SST  H8   C2  C3   107.90  3.000
 SST  C1   C2  C3   110.64  3.000
 SST  H8   C2  O2   106.13  3.000
 SST  C3   C2  O2   111.43  3.000
 SST  C1   C2  O2   112.46  3.000
 SST  H10  C5  H9   106.71  3.000
 SST  H10  C5  C4   108.82  3.000
 SST  H9   C5  C4   109.35  3.000
 SST  H10  C5  O5   111.53  3.000
 SST  H9   C5  O5   111.61  3.000
 SST  C4   C5  O5   108.76  3.000
 SST  H12  C1  H11  106.69  3.000
 SST  H12  C1  C2   109.79  3.000
 SST  H11  C1  C2   108.22  3.000
 SST  H12  C1  O1   111.43  3.000
 SST  H11  C1  O1   111.63  3.000
 SST  C2   C1  O1   109.02  3.000
 SST  H4   O5  C5   107.87  3.000
 SST  H5   O1  C1   108.00  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
 SST  chir_01  C4  C5  O4  C3  positiv
 SST  chir_02  C2  O2  C3  C1  positiv

