# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:23:56 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 6-O-sulfo-alpha-L-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@@H](CO[S](O)(=O)=O)[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
 L6S  L6S  6-O-sulfo-alpha-L-galactopyranose  L-saccharide  27  16  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L6S
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
 L6S  O1S  O  OS     0  -0.730  14.5868   8.9954   5.0031
 L6S  O2S  O  OS     0  -0.742  12.7280  10.4233   5.7691
 L6S  O3S  O  OS    -1  -0.741  12.2957   8.0963   5.1230
 L6S  C1   C  CH1    0   0.233  13.6716   5.7326  10.0884
 L6S  C2   C  CH1    0   0.014  12.7972   5.8636  11.3354
 L6S  C3   C  CH1    0   0.003  12.6625   7.3286  11.7381
 L6S  C4   C  CH1    0  -0.035  12.1449   8.1562  10.5602
 L6S  C5   C  CH1    0  -0.011  13.0809   7.9256   9.3707
 L6S  C6   C  CH2    0  -0.175  12.6052   8.6474   8.1287
 L6S  O2   O  OH1    0  -0.669  13.3618   5.0807  12.3551
 L6S  O3   O  OH1    0  -0.669  11.8116   7.3771  12.8573
 L6S  O4   O  OH1    0  -0.668  10.8187   7.7736  10.2838
 L6S  O5   O  O2     0  -0.499  13.1750   6.5461   9.0601
 L6S  O6   O  OC2    0  -0.614  13.6323   8.5727   7.1543
 L6S  S1   S  S      0   1.570  13.2688   9.0682   5.6275
 L6S  H2   H  HCH1   0   0.220  11.8020   5.4855  11.0612
 L6S  H3   H  HCH1   0   0.223  13.6602   7.7140  11.9897
 L6S  H4   H  HCH1   0   0.235  12.2012   9.2201  10.8327
 L6S  H5   H  HCH1   0   0.226  14.0643   8.3328   9.6433
 L6S  H61  H  HCH2   0   0.218  11.6783   8.1941   7.7624
 L6S  H62  H  HCH2   0   0.225  12.3942   9.6904   8.3887
 L6S  HO2  H  HOH1   0   0.447  12.7833   5.1407  13.1221
 L6S  HO3  H  HOH1   0   0.453  11.9207   8.2280  13.2928
 L6S  HO4  H  HOH1   0   0.456  10.3691   8.4982   9.8403
 L6S  O1   O  OH1    0  -0.660  14.9824   6.0450  10.4304
 L6S  HO1  H  HOH1   0   0.459  15.5626   5.7976   9.7020
 L6S  H1   H  HCH1   0   0.232  13.5982   4.7122   9.6935

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
 L6S  O1S  S1   deloc   1.460  0.020  1.460
 L6S  O2S  S1   deloc   1.466  0.020  1.466
 L6S  O3S  S1   deloc   1.465  0.020  1.465
 L6S  C1   C2   single  1.529  0.020  1.529
 L6S  C1   O1   single  1.390  0.020  1.390
 L6S  C1   O5   single  1.402  0.020  1.402
 L6S  C2   C3   single  1.525  0.020  1.525
 L6S  C2   O2   single  1.404  0.020  1.404
 L6S  C3   C4   single  1.530  0.020  1.530
 L6S  C3   O3   single  1.407  0.020  1.407
 L6S  C4   C5   single  1.531  0.020  1.531
 L6S  C4   O4   single  1.408  0.020  1.408
 L6S  C5   C6   single  1.513  0.020  1.513
 L6S  C5   O5   single  1.417  0.020  1.417
 L6S  C6   O6   single  1.418  0.020  1.418
 L6S  O6   S1   single  1.646  0.020  1.646
 L6S  C1   H1   single  0.970  0.020  1.090
 L6S  C2   H2   single  0.970  0.020  1.090
 L6S  C3   H3   single  0.970  0.020  1.090
 L6S  C4   H4   single  0.970  0.020  1.090
 L6S  C5   H5   single  0.970  0.020  1.090
 L6S  C6   H61  single  0.970  0.020  1.090
 L6S  C6   H62  single  0.970  0.020  1.090
 L6S  O1   HO1  single  0.850  0.020  0.980
 L6S  O2   HO2  single  0.850  0.020  0.980
 L6S  O3   HO3  single  0.850  0.020  0.980
 L6S  O4   HO4  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
 L6S  H1   C1  O5   104.60  3.000
 L6S  H1   C1  O1   111.15  3.000
 L6S  O5   C1  O1   112.58  3.000
 L6S  H1   C1  C2   109.59  3.000
 L6S  O5   C1  C2   110.24  3.000
 L6S  O1   C1  C2   108.63  3.000
 L6S  H2   C2  O2   110.69  3.000
 L6S  H2   C2  C3   108.44  3.000
 L6S  O2   C2  C3   112.29  3.000
 L6S  H2   C2  C1   106.55  3.000
 L6S  O2   C2  C1   108.34  3.000
 L6S  C3   C2  C1   110.38  3.000
 L6S  H3   C3  O3   110.79  3.000
 L6S  H3   C3  C4   107.09  3.000
 L6S  O3   C3  C4   112.91  3.000
 L6S  H3   C3  C2   108.49  3.000
 L6S  O3   C3  C2   107.25  3.000
 L6S  C4   C3  C2   110.25  3.000
 L6S  H4   C4  O4   111.09  3.000
 L6S  H4   C4  C5   107.87  3.000
 L6S  O4   C4  C5   112.49  3.000
 L6S  H4   C4  C3   108.38  3.000
 L6S  O4   C4  C3   108.84  3.000
 L6S  C5   C4  C3   108.05  3.000
 L6S  H5   C5  O5   110.84  3.000
 L6S  H5   C5  C6   107.95  3.000
 L6S  O5   C5  C6   107.77  3.000
 L6S  H5   C5  C4   107.38  3.000
 L6S  O5   C5  C4   110.95  3.000
 L6S  C6   C5  C4   111.94  3.000
 L6S  H62  C6  H61  108.09  3.000
 L6S  H62  C6  O6   110.66  3.000
 L6S  H61  C6  O6   111.19  3.000
 L6S  H62  C6  C5   108.66  3.000
 L6S  H61  C6  C5   110.08  3.000
 L6S  O6   C6  C5   108.14  3.000
 L6S  HO2  O2  C2   107.59  3.000
 L6S  HO3  O3  C3   108.78  3.000
 L6S  HO4  O4  C4   109.05  3.000
 L6S  C5   O5  C1   115.31  3.000
 L6S  S1   O6  C6   117.50  3.000
 L6S  O6   S1  O3S  105.45  3.000
 L6S  O6   S1  O2S  105.67  3.000
 L6S  O3S  S1  O2S  113.67  3.000
 L6S  O6   S1  O1S  100.50  3.000
 L6S  O3S  S1  O1S  114.79  3.000
 L6S  O2S  S1  O1S  114.86  3.000
 L6S  HO1  O1  C1   108.91  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
 L6S  Var_01  H61  C6  O6  S1  49.26  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
 L6S  chir_01  C1  C2  O1  O5  positiv
 L6S  chir_02  C2  O2  C1  C3  positiv
 L6S  chir_03  C3  O3  C2  C4  negativ
 L6S  chir_04  C4  O4  C5  C3  positiv
 L6S  chir_05  C5  O5  C4  C6  positiv

