# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:58:17 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: alpha-L-talofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
#
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
 A5C  A5C  'alpha-L-talofuranose     '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5C
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
 A5C  C1    C  CH2   0  -0.161   2.7041   0.3986   0.5388
 A5C  C2    C  CH1   0  -0.023   1.5785  -0.3139  -0.1952
 A5C  C4    C  CH1   0  -0.013  -0.7821  -1.2919   0.1061
 A5C  C5    C  CH1   0  -0.045  -1.6679  -0.2133  -0.5034
 A5C  O1    O  OH1   0  -0.670   3.8480   0.3987  -0.2807
 A5C  O2    O  OH1   0  -0.658   1.2707   0.3104  -1.4191
 A5C  O4    O  OH1   0  -0.673  -1.4340  -1.9600   1.1606
 A5C  C6    C  CH1   0   0.270  -1.4994   0.9485   0.4756
 A5C  O5    O  OH1   0  -0.669  -2.9859  -0.6671  -0.6373
 A5C  C40   C  CH1   0  -0.024   0.3567  -0.4689   0.7090
 A5C  O3    O  O2    0  -0.514  -0.1975   0.8098   1.0078
 A5C  H11C  H  HCH2  0   0.201   2.3873   1.4196   0.7921
 A5C  H12C  H  HCH2  0   0.199   2.8865  -0.1216   1.4887
 A5C  H2    H  HCH1  0   0.241   1.9209  -1.3241  -0.4466
 A5C  H1    H  HOH1  0   0.456   4.5271   0.9204   0.1554
 A5C  HA    H  HOH1  0   0.443   1.0263   1.2257  -1.2398
 A5C  H40   H  HCH1  0   0.247   0.6860  -0.9462   1.6399
 A5C  H4    H  HCH1  0   0.241  -0.4168  -1.9999  -0.6482
 A5C  H5    H  HCH1  0   0.232  -1.2440   0.0828  -1.4705
 A5C  HB    H  HOH1  0   0.452  -2.2835  -2.2794   0.8376
 A5C  H6    H  HCH1  0   0.205  -2.2291   0.8730   1.2935
 A5C  H5L   H  HOH1  0   0.462  -3.4908  -0.0163  -1.1343
 A5C  O6    O  OH1   0  -0.662  -1.6347   2.1543  -0.1909
 A5C  HC    H  HOH1  0   0.464  -1.8047   2.8573   0.4447

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
 A5C  C1   C2    single  1.521  0.020  1.521
 A5C  C1   O1    single  1.407  0.020  1.407
 A5C  C2   O2    single  1.408  0.020  1.408
 A5C  C2   C40   single  1.528  0.020  1.528
 A5C  C4   C5    single  1.523  0.020  1.523
 A5C  C4   O4    single  1.408  0.020  1.408
 A5C  C4   C40   single  1.529  0.020  1.529
 A5C  C40  O3    single  1.425  0.020  1.425
 A5C  C5   C6    single  1.529  0.020  1.529
 A5C  C5   O5    single  1.400  0.020  1.400
 A5C  O3   C6    single  1.413  0.020  1.413
 A5C  C6   O6    single  1.384  0.020  1.384
 A5C  O5   H5L   single  0.850  0.020  0.980
 A5C  C1   H11C  single  0.970  0.020  1.090
 A5C  C1   H12C  single  0.970  0.020  1.090
 A5C  C2   H2    single  0.970  0.020  1.090
 A5C  O1   H1    single  0.850  0.020  0.980
 A5C  O2   HA    single  0.850  0.020  0.980
 A5C  C40  H40   single  0.970  0.020  1.090
 A5C  C4   H4    single  0.970  0.020  1.090
 A5C  C5   H5    single  0.970  0.020  1.090
 A5C  O4   HB    single  0.850  0.020  0.980
 A5C  C6   H6    single  0.970  0.020  1.090
 A5C  O6   HC    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
 A5C  H12C  C1   H11C  106.79  3.000
 A5C  H12C  C1   O1    111.63  3.000
 A5C  H11C  C1   O1    111.63  3.000
 A5C  H12C  C1   C2    108.57  3.000
 A5C  H11C  C1   C2    109.47  3.000
 A5C  O1    C1   C2    108.70  3.000
 A5C  H2    C2   C40   106.99  3.000
 A5C  H2    C2   O2    106.12  3.000
 A5C  C40   C2   O2    112.62  3.000
 A5C  H2    C2   C1    108.14  3.000
 A5C  C40   C2   C1    110.71  3.000
 A5C  O2    C2   C1    111.94  3.000
 A5C  H4    C4   C40   111.75  3.000
 A5C  H4    C4   O4    111.27  3.000
 A5C  C40   C4   O4    107.75  3.000
 A5C  H4    C4   C5    112.06  3.000
 A5C  C40   C4   C5    102.11  3.000
 A5C  O4    C4   C5    111.49  3.000
 A5C  H5    C5   O5    111.53  3.000
 A5C  H5    C5   C6    108.48  3.000
 A5C  O5    C5   C6    114.28  3.000
 A5C  H5    C5   C4    108.63  3.000
 A5C  O5    C5   C4    110.87  3.000
 A5C  C6    C5   C4    102.59  3.000
 A5C  H1    O1   C1    108.07  3.000
 A5C  HA    O2   C2    108.34  3.000
 A5C  HB    O4   C4    108.32  3.000
 A5C  H6    C6   O3    108.95  3.000
 A5C  H6    C6   O6    110.69  3.000
 A5C  O3    C6   O6    110.90  3.000
 A5C  H6    C6   C5    110.57  3.000
 A5C  O6    C6   C5    110.05  3.000
 A5C  O3    C6   C5    105.55  3.000
 A5C  H5L   O5   C5    108.91  3.000
 A5C  H40   C40  O3    109.22  3.000
 A5C  H40   C40  C4    108.91  3.000
 A5C  O3    C40  C4    106.02  3.000
 A5C  H40   C40  C2    107.84  3.000
 A5C  O3    C40  C2    110.12  3.000
 A5C  C4    C40  C2    114.63  3.000
 A5C  C40   O3   C6    111.55  3.000
 A5C  HC    O6   C6    109.60  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
 A5C  chir_01  C2   C1  O2   C40  positiv
 A5C  chir_02  C4   O4  C40  C5   positiv
 A5C  chir_03  C5   O5  C4   C6   positiv
 A5C  chir_04  C6   O3  O6   C5   negativ
 A5C  chir_05  C40  O3  C2   C4   positiv

