# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 15:42:21 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 6-deoxy-4-O-sulfo-alpha-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[S](O)(=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
 X34  X34  6-deoxy-4-O-sulfo-alpha-L-galactopyranose  L-saccharide  27  15  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X34
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
 X34  C5   C  CH1   0   0.021   1.4929  -22.0479  -0.4688
 X34  C4   C  CH1   0  -0.051   0.4688  -23.1690  -0.4070
 X34  C3   C  CH1   0   0.051  -0.7112  -22.7770   0.4637
 X34  C2   C  CH1   0  -0.072  -0.2211  -22.2986   1.8248
 X34  C1   C  CH1   0   0.250   0.8719  -21.2283   1.6774
 X34  O5   O  O2    0  -0.492   1.8923  -21.6600   0.8368
 X34  C6   C  CH3   0  -0.689   2.7385  -22.4157  -1.2472
 X34  O3   O  OH1   0  -0.662  -1.5676  -23.8813   0.5663
 X34  O2   O  OH1   0  -0.668  -1.3368  -21.7740   2.5124
 X34  O6   O  OS    0  -0.701   2.1672  -26.2444  -0.8954
 X34  O7   O  OS    0  -0.631  -0.1486  -25.8335  -1.3453
 X34  O8   O  OS    0  -0.625   0.5542  -26.5533   0.9537
 X34  O4   O  OC2   0  -0.590   1.1154  -24.3201   0.1877
 X34  H5   H  HCH1  0   0.247   0.9951  -21.2160  -0.9823
 X34  H4   H  HCH1  0   0.300   0.1354  -23.4043  -1.4204
 X34  H3   H  HCH1  0   0.232  -1.2065  -21.9375  -0.0469
 X34  H2   H  HCH1  0   0.247   0.2083  -23.1495   2.3672
 X34  H1   H  HCH1  0   0.226   1.3505  -21.0707   2.6538
 X34  H63  H  HCH3  0   0.250   3.4017  -21.5550  -1.3260
 X34  H62  H  HCH3  0   0.236   3.2891  -23.2316  -0.7798
 X34  H61  H  HCH3  0   0.240   2.4698  -22.7198  -2.2588
 X34  HO3  H  HOH1  0   0.457  -2.2784  -23.6598   1.1778
 X34  HO2  H  HOH1  0   0.467  -1.1644  -21.8017   3.4591
 X34  O1   O  OH1   0  -0.667   0.3531  -20.0296   1.1798
 X34  H6   H  H     0   0.510   2.8495  -26.4303  -0.2281
 X34  HO1  H  HOH1  0   0.453  -0.5082  -19.8796   1.5887
 X34  S1   S  S     0   1.661   0.7846  -25.8046  -0.2527

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
 X34  O7  S1   double  1.437  0.020  1.437
 X34  C6  C5   single  1.514  0.020  1.514
 X34  O8  S1   double  1.438  0.020  1.438
 X34  S1  O6   single  1.587  0.020  1.587
 X34  S1  O4   single  1.583  0.020  1.583
 X34  C5  C4   single  1.520  0.020  1.520
 X34  C5  O5   single  1.419  0.020  1.419
 X34  C4  O4   single  1.448  0.020  1.448
 X34  C4  C3   single  1.518  0.020  1.518
 X34  C3  O3   single  1.401  0.020  1.401
 X34  C3  C2   single  1.524  0.020  1.524
 X34  O5  C1   single  1.391  0.020  1.391
 X34  C1  C2   single  1.537  0.020  1.537
 X34  C2  O2   single  1.412  0.020  1.412
 X34  C5  H5   single  0.970  0.020  1.090
 X34  C4  H4   single  0.970  0.020  1.090
 X34  C3  H3   single  0.970  0.020  1.090
 X34  C2  H2   single  0.970  0.020  1.090
 X34  C1  H1   single  0.970  0.020  1.090
 X34  C6  H63  single  0.970  0.020  1.090
 X34  C6  H62  single  0.970  0.020  1.090
 X34  C6  H61  single  0.970  0.020  1.090
 X34  O3  HO3  single  0.850  0.020  0.980
 X34  O2  HO2  single  0.850  0.020  0.980
 X34  C1  O1   single  1.398  0.020  1.398
 X34  O6  H6   single  0.850  0.020  0.980
 X34  O1  HO1  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
 X34  H5   C5  C6   108.47  3.000
 X34  H5   C5  O5   110.55  3.000
 X34  C6   C5  O5   107.93  3.000
 X34  H5   C5  C4   105.82  3.000
 X34  O5   C5  C4   110.72  3.000
 X34  C6   C5  C4   113.33  3.000
 X34  H4   C4  O4   110.25  3.000
 X34  H4   C4  C3   110.51  3.000
 X34  O4   C4  C3   108.47  3.000
 X34  H4   C4  C5   109.08  3.000
 X34  C3   C4  C5   110.89  3.000
 X34  O4   C4  C5   107.59  3.000
 X34  H3   C3  O3   111.10  3.000
 X34  H3   C3  C2   108.65  3.000
 X34  O3   C3  C2   112.25  3.000
 X34  H3   C3  C4   106.31  3.000
 X34  C2   C3  C4   110.09  3.000
 X34  O3   C3  C4   108.28  3.000
 X34  H2   C2  O2   110.90  3.000
 X34  H2   C2  C1   108.02  3.000
 X34  O2   C2  C1   110.49  3.000
 X34  H2   C2  C3   108.91  3.000
 X34  O2   C2  C3   107.31  3.000
 X34  C1   C2  C3   111.21  3.000
 X34  O1   C1  H1   110.79  3.000
 X34  O1   C1  O5   108.86  3.000
 X34  H1   C1  O5   105.19  3.000
 X34  O1   C1  C2   111.56  3.000
 X34  H1   C1  C2   108.93  3.000
 X34  O5   C1  C2   111.33  3.000
 X34  C1   O5  C5   115.74  3.000
 X34  H61  C6  H62  108.29  3.000
 X34  H61  C6  H63  107.66  3.000
 X34  H62  C6  H63  108.36  3.000
 X34  H61  C6  C5   110.00  3.000
 X34  H62  C6  C5   112.15  3.000
 X34  H63  C6  C5   110.25  3.000
 X34  HO3  O3  C3   108.43  3.000
 X34  HO2  O2  C2   109.07  3.000
 X34  H6   O6  S1   112.73  3.000
 X34  S1   O4  C4   122.53  3.000
 X34  HO1  O1  C1   108.28  3.000
 X34  O4   S1  O8   106.75  3.000
 X34  O4   S1  O7   111.47  3.000
 X34  O8   S1  O7   121.55  3.000
 X34  O4   S1  O6   100.98  3.000
 X34  O8   S1  O6   109.57  3.000
 X34  O7   S1  O6   104.61  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
 X34  Var_01  O7  S1  O4  C4  3.66  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
 X34  chir_01  C5  C6  C4  O5  negativ
 X34  chir_02  C4  O4  C5  C3  positiv
 X34  chir_03  C3  O3  C4  C2  positiv
 X34  chir_04  C2  O2  C3  C1  negativ
 X34  chir_05  C1  O5  O1  C2  negativ

