# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 17:21:52 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: D-altritol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[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
 TLZ  TLZ  'D-altritol               '  ligand  26  12  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TLZ
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
 TLZ  O6   O  OH1   0  -0.674  -4.3933   0.0644   0.1874
 TLZ  C6   C  CH2   0  -0.145  -3.1927   0.6831  -0.2175
 TLZ  C5   C  CH1   0  -0.007  -2.0304  -0.2051   0.1898
 TLZ  O5   O  OH1   0  -0.689  -2.2157  -1.4540  -0.4315
 TLZ  C4   C  CH1   0  -0.017  -0.6820   0.4349  -0.2011
 TLZ  O4   O  OH1   0  -0.659  -0.5953   1.7679   0.2495
 TLZ  C3   C  CH1   0  -0.015   0.5241  -0.3700   0.3298
 TLZ  O3   O  OH1   0  -0.674   0.4670  -1.7309  -0.0663
 TLZ  C2   C  CH1   0  -0.010   1.8597   0.2477  -0.0760
 TLZ  O2   O  OH1   0  -0.682   1.9740   0.1025  -1.4763
 TLZ  C1   C  CH2   0  -0.169   3.0220  -0.4188   0.6426
 TLZ  O1   O  OH1   0  -0.677   4.2107   0.1850   0.1746
 TLZ  H1   H  HOH1  0   0.454  -5.1130   0.6756   0.0087
 TLZ  H2   H  HCH2  0   0.187  -3.1617   0.8323  -1.3068
 TLZ  H3   H  HCH2  0   0.203  -3.0756   1.6672   0.2458
 TLZ  H4   H  HCH1  0   0.190  -2.0500  -0.3073   1.2905
 TLZ  H5   H  HOH1  0   0.447  -1.3986  -1.9552  -0.3006
 TLZ  H6   H  HCH1  0   0.240  -0.6320   0.4813  -1.2948
 TLZ  H7   H  HOH1  0   0.448  -0.6750   1.7790   1.2103
 TLZ  H8   H  HCH1  0   0.246   0.4662  -0.3690   1.4255
 TLZ  H9   H  HOH1  0   0.454   0.7817  -1.7843  -0.9785
 TLZ  H10  H  HCH1  0   0.223   1.8502   1.3080   0.2083
 TLZ  H11  H  HOH1  0   0.454   2.8941   0.2603  -1.7164
 TLZ  H12  H  HCH2  0   0.203   2.8977  -0.2837   1.7247
 TLZ  H13  H  HCH2  0   0.209   3.0198  -1.4961   0.4446
 TLZ  H14  H  HOH1  0   0.462   4.9445  -0.4122   0.3427

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
 TLZ  O1  C1   single  1.413  0.020  1.413
 TLZ  C1  C2   single  1.520  0.020  1.520
 TLZ  O2  C2   single  1.412  0.020  1.412
 TLZ  C2  C3   single  1.526  0.020  1.526
 TLZ  O3  C3   single  1.419  0.020  1.419
 TLZ  C3  C4   single  1.544  0.020  1.544
 TLZ  C4  O4   single  1.410  0.020  1.410
 TLZ  C4  C5   single  1.543  0.020  1.543
 TLZ  C6  C5   single  1.518  0.020  1.518
 TLZ  C6  O6   single  1.410  0.020  1.410
 TLZ  C5  O5   single  1.407  0.020  1.407
 TLZ  O6  H1   single  0.850  0.020  0.980
 TLZ  C6  H2   single  0.970  0.020  1.090
 TLZ  C6  H3   single  0.970  0.020  1.090
 TLZ  C5  H4   single  0.970  0.020  1.090
 TLZ  O5  H5   single  0.850  0.020  0.980
 TLZ  C4  H6   single  0.970  0.020  1.090
 TLZ  O4  H7   single  0.850  0.020  0.980
 TLZ  C3  H8   single  0.970  0.020  1.090
 TLZ  O3  H9   single  0.850  0.020  0.980
 TLZ  C2  H10  single  0.970  0.020  1.090
 TLZ  O2  H11  single  0.850  0.020  0.980
 TLZ  C1  H12  single  0.970  0.020  1.090
 TLZ  C1  H13  single  0.970  0.020  1.090
 TLZ  O1  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
 TLZ  H1   O6  C6   107.77  3.000
 TLZ  H3   C6  H2   107.12  3.000
 TLZ  H3   C6  C5   109.31  3.000
 TLZ  H2   C6  C5   108.87  3.000
 TLZ  H3   C6  O6   111.36  3.000
 TLZ  H2   C6  O6   111.59  3.000
 TLZ  C5   C6  O6   108.55  3.000
 TLZ  H4   C5  C4   107.82  3.000
 TLZ  H4   C5  O5   110.81  3.000
 TLZ  C4   C5  O5   111.80  3.000
 TLZ  H4   C5  C6   107.91  3.000
 TLZ  O5   C5  C6   107.45  3.000
 TLZ  C4   C5  C6   111.00  3.000
 TLZ  H5   O5  C5   106.78  3.000
 TLZ  H6   C4  C3   109.24  3.000
 TLZ  H6   C4  O4   106.03  3.000
 TLZ  C3   C4  O4   109.57  3.000
 TLZ  H6   C4  C5   108.08  3.000
 TLZ  O4   C4  C5   111.41  3.000
 TLZ  C3   C4  C5   112.29  3.000
 TLZ  H7   O4  C4   108.92  3.000
 TLZ  H8   C3  C2   108.14  3.000
 TLZ  H8   C3  O3   106.11  3.000
 TLZ  C2   C3  O3   110.44  3.000
 TLZ  H8   C3  C4   107.56  3.000
 TLZ  O3   C3  C4   111.88  3.000
 TLZ  C2   C3  C4   112.40  3.000
 TLZ  H9   O3  C3   107.67  3.000
 TLZ  H10  C2  C1   107.92  3.000
 TLZ  H10  C2  O2   110.90  3.000
 TLZ  C1   C2  O2   111.20  3.000
 TLZ  H10  C2  C3   108.32  3.000
 TLZ  O2   C2  C3   107.03  3.000
 TLZ  C1   C2  C3   111.46  3.000
 TLZ  H11  O2  C2   107.91  3.000
 TLZ  H13  C1  H12  107.41  3.000
 TLZ  H13  C1  O1   111.23  3.000
 TLZ  H12  C1  O1   111.67  3.000
 TLZ  H13  C1  C2   110.13  3.000
 TLZ  H12  C1  C2   108.99  3.000
 TLZ  O1   C1  C2   107.41  3.000
 TLZ  H14  O1  C1   108.60  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
 TLZ  chir_01  C5  C4  C6  O5  negativ
 TLZ  chir_02  C4  O4  C5  C3  positiv
 TLZ  chir_03  C3  O3  C4  C2  positiv
 TLZ  chir_04  C2  O2  C3  C1  negativ

