# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:20:32 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 2,3,4-tri-O-sulfo-beta-D-altropyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=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
 TWA  TWA  2,3,4-tri-O-sulfo-beta-D-altropyranose  D-saccharide  33  24  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TWA
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
 TWA  C6    C  CH2    0  -0.157  -58.3957  21.6587  -54.6172
 TWA  C5    C  CH1    0  -0.003  -57.6804  22.5980  -53.6690
 TWA  C1    C  CH1    0   0.283  -57.9713  24.6995  -52.6089
 TWA  C2    C  CH1    0  -0.025  -57.7645  24.1319  -51.2087
 TWA  C3    C  CH1    0  -0.069  -56.8314  22.9190  -51.3130
 TWA  C4    C  CH1    0   0.038  -57.3679  21.9168  -52.3318
 TWA  O6    O  OH1    0  -0.667  -58.5467  22.3001  -55.8616
 TWA  O5    O  O2     0  -0.502  -58.5226  23.7109  -53.4489
 TWA  O2    O  OC2    0  -0.625  -59.0438  23.7731  -50.7207
 TWA  O34   O  OS    -1  -0.733  -58.5991  24.7206  -48.4623
 TWA  O35   O  OS     0  -0.730  -58.7723  22.2859  -48.7493
 TWA  O36   O  OS     0  -0.726  -60.7605  23.6940  -49.0559
 TWA  O3    O  OC2    0  -0.623  -55.5766  23.3870  -51.7843
 TWA  O40   O  OS     0  -0.726  -53.4129  24.3599  -51.5244
 TWA  O41   O  OS     0  -0.732  -53.8819  22.2158  -50.4030
 TWA  O42   O  OS    -1  -0.733  -54.9087  24.2773  -49.5638
 TWA  O4    O  OC2    0  -0.622  -56.3974  20.9112  -52.5642
 TWA  O46   O  OS    -1  -0.732  -56.8376  19.6580  -50.4650
 TWA  O47   O  OS     0  -0.725  -55.3725  18.7741  -52.2401
 TWA  O48   O  OS     0  -0.733  -57.8107  18.8735  -52.5744
 TWA  S33   S  S      0   1.568  -59.3040  23.6058  -49.0987
 TWA  S39   S  S      0   1.565  -54.3358  23.5716  -50.7139
 TWA  S45   S  S      0   1.560  -56.6339  19.4228  -51.8964
 TWA  H6C1  H  HCH2   0   0.193  -59.3651  21.3834  -54.1784
 TWA  H6C2  H  HCH2   0   0.208  -57.8101  20.7384  -54.7034
 TWA  H5    H  HCH1   0   0.220  -56.7353  22.9178  -54.1357
 TWA  H1    H  HCH1   0   0.200  -56.9925  25.0096  -53.0062
 TWA  H2    H  HCH1   0   0.259  -57.2968  24.8909  -50.5748
 TWA  H3    H  HCH1   0   0.267  -56.7365  22.4227  -50.3439
 TWA  H4    H  HCH1   0   0.244  -58.2996  21.4961  -51.9347
 TWA  H6    H  HOH1   0   0.453  -58.9547  21.6763  -56.4683
 TWA  O1    O  OH1    0  -0.655  -58.8496  25.7591  -52.5474
 TWA  HA    H  HOH1   0   0.460  -58.7730  26.2769  -53.3559

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
 TWA  O6   C6    single  1.408  0.020  1.408
 TWA  C6   C5    single  1.514  0.020  1.514
 TWA  C5   O5    single  1.413  0.020  1.413
 TWA  C5   C4    single  1.533  0.020  1.533
 TWA  O5   C1    single  1.410  0.020  1.410
 TWA  C1   C2    single  1.525  0.020  1.525
 TWA  O4   C4    single  1.417  0.020  1.417
 TWA  O4   S45   single  1.648  0.020  1.648
 TWA  C4   C3    single  1.527  0.020  1.527
 TWA  O48  S45   deloc   1.465  0.020  1.465
 TWA  O3   C3    single  1.420  0.020  1.420
 TWA  O3   S39   single  1.649  0.020  1.649
 TWA  S45  O47   deloc   1.459  0.020  1.459
 TWA  S45  O46   deloc   1.465  0.020  1.465
 TWA  C3   C2    single  1.534  0.020  1.534
 TWA  C2   O2    single  1.415  0.020  1.415
 TWA  O2   S33   single  1.651  0.020  1.651
 TWA  O40  S39   deloc   1.460  0.020  1.460
 TWA  O41  S39   deloc   1.463  0.020  1.463
 TWA  S39  O42   deloc   1.466  0.020  1.466
 TWA  S33  O35   deloc   1.465  0.020  1.465
 TWA  S33  O36   deloc   1.460  0.020  1.460
 TWA  S33  O34   deloc   1.465  0.020  1.465
 TWA  C6   H6C1  single  0.970  0.020  1.090
 TWA  C6   H6C2  single  0.970  0.020  1.090
 TWA  C5   H5    single  0.970  0.020  1.090
 TWA  C1   H1    single  0.970  0.020  1.090
 TWA  C2   H2    single  0.970  0.020  1.090
 TWA  C3   H3    single  0.970  0.020  1.090
 TWA  C4   H4    single  0.970  0.020  1.090
 TWA  O6   H6    single  0.850  0.020  0.980
 TWA  C1   O1    single  1.378  0.020  1.378
 TWA  O1   HA    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
 TWA  H6C2  C6   H6C1  107.02  3.000
 TWA  H6C2  C6   O6    111.77  3.000
 TWA  H6C1  C6   O6    111.86  3.000
 TWA  H6C2  C6   C5    108.55  3.000
 TWA  H6C1  C6   C5    108.79  3.000
 TWA  O6    C6   C5    108.75  3.000
 TWA  H5    C5   O5    110.41  3.000
 TWA  H5    C5   C4    108.88  3.000
 TWA  O5    C5   C4    109.61  3.000
 TWA  H5    C5   C6    108.67  3.000
 TWA  C4    C5   C6    111.53  3.000
 TWA  O5    C5   C6    107.73  3.000
 TWA  O1    C1   H1    111.49  3.000
 TWA  O1    C1   O5    108.46  3.000
 TWA  H1    C1   O5    109.29  3.000
 TWA  O1    C1   C2    109.37  3.000
 TWA  H1    C1   C2    108.40  3.000
 TWA  O5    C1   C2    109.82  3.000
 TWA  H2    C2   O2    111.26  3.000
 TWA  H2    C2   C3    109.15  3.000
 TWA  O2    C2   C3    111.89  3.000
 TWA  H2    C2   C1    109.38  3.000
 TWA  O2    C2   C1    106.76  3.000
 TWA  C3    C2   C1    108.32  3.000
 TWA  H3    C3   O3    111.55  3.000
 TWA  H3    C3   C4    108.92  3.000
 TWA  O3    C3   C4    107.78  3.000
 TWA  H3    C3   C2    110.59  3.000
 TWA  O3    C3   C2    107.43  3.000
 TWA  C4    C3   C2    110.54  3.000
 TWA  H4    C4   O4    111.66  3.000
 TWA  H4    C4   C3    107.98  3.000
 TWA  O4    C4   C3    109.56  3.000
 TWA  H4    C4   C5    108.25  3.000
 TWA  C3    C4   C5    111.23  3.000
 TWA  O4    C4   C5    108.18  3.000
 TWA  H6    O6   C6    107.93  3.000
 TWA  C1    O5   C5    114.34  3.000
 TWA  S33   O2   C2    120.45  3.000
 TWA  S39   O3   C3    119.10  3.000
 TWA  S45   O4   C4    118.44  3.000
 TWA  O36   S33  O35   114.18  3.000
 TWA  O36   S33  O34   114.93  3.000
 TWA  O35   S33  O34   114.04  3.000
 TWA  O34   S33  O2    105.89  3.000
 TWA  O36   S33  O2    100.36  3.000
 TWA  O35   S33  O2    105.57  3.000
 TWA  O42   S39  O41   113.62  3.000
 TWA  O42   S39  O40   115.01  3.000
 TWA  O41   S39  O40   114.98  3.000
 TWA  O42   S39  O3    105.61  3.000
 TWA  O41   S39  O3    105.53  3.000
 TWA  O40   S39  O3    100.12  3.000
 TWA  O48   S45  O47   114.75  3.000
 TWA  O47   S45  O46   114.94  3.000
 TWA  O48   S45  O46   113.62  3.000
 TWA  O46   S45  O4    105.72  3.000
 TWA  O47   S45  O4    100.48  3.000
 TWA  O48   S45  O4    105.45  3.000
 TWA  HA    O1   C1    108.98  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
 TWA  Var_01  O35  S33  O2  C2   -79.35  30.0  3
 TWA  Var_02  O40  S39  O3  C3  -166.34  30.0  3
 TWA  Var_03  O48  S45  O4  C4    66.72  30.0  3

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
 TWA  chir_01  C5  C6  O5  C4  negativ
 TWA  chir_02  C1  O1  O5  C2  positiv
 TWA  chir_03  C2  O2  C3  C1  negativ
 TWA  chir_04  C3  O3  C4  C2  positiv
 TWA  chir_05  C4  O4  C5  C3  positiv

