# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:22:47 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 2,3-di-O-sulfo-alpha-L-glucopyranose
#   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
#
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
 TWD  TWD  2,3-di-O-sulfo-alpha-L-glucopyranose  L-saccharide  30  20  .  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_TWD
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
 TWD  C6   C  CH2    0  -0.161  -58.6623  27.3954  -52.4176
 TWD  C5   C  CH1    0  -0.005  -57.9780  28.6957  -52.0461
 TWD  C1   C  CH1    0   0.256  -55.7937  29.4651  -51.5018
 TWD  C2   C  CH1    0  -0.047  -56.2801  30.0881  -50.1878
 TWD  C3   C  CH1    0  -0.035  -57.7488  30.4744  -50.2850
 TWD  C4   C  CH1    0   0.046  -58.5926  29.2979  -50.7797
 TWD  O6   O  OH1    0  -0.667  -58.1595  26.9510  -53.6553
 TWD  O5   O  O2     0  -0.493  -56.6049  28.3992  -51.8560
 TWD  O1   O  OH1    0  -0.663  -55.7860  30.3970  -52.5442
 TWD  O2   O  OC2    0  -0.626  -55.5361  31.2618  -49.9087
 TWD  O16  O  OS    -1  -0.730  -54.8273  30.8199  -47.5683
 TWD  O17  O  OS     0  -0.721  -53.7097  32.5025  -48.9784
 TWD  O18  O  OS     0  -0.728  -53.3935  30.0968  -49.4207
 TWD  O3   O  OC2    0  -0.619  -58.1607  30.8515  -48.9732
 TWD  O22  O  OS     0  -0.719  -58.5191  33.2629  -49.4661
 TWD  O23  O  OS    -1  -0.711  -59.1645  32.2529  -47.3093
 TWD  O24  O  OS     0  -0.742  -60.4391  31.7339  -49.3462
 TWD  O4   O  OH1    0  -0.697  -59.9048  29.6734  -51.1018
 TWD  S15  S  S      0   1.566  -54.2479  31.1514  -48.8700
 TWD  S21  S  S      0   1.581  -59.1468  32.1477  -48.7615
 TWD  H61  H  HCH2   0   0.210  -59.7424  27.5715  -52.4594
 TWD  H62  H  HCH2   0   0.194  -58.4857  26.6631  -51.6170
 TWD  H5   H  HCH1   0   0.225  -58.1095  29.4144  -52.8654
 TWD  H1   H  HCH1   0   0.230  -54.7961  29.0385  -51.3484
 TWD  HO6  H  HCH1   0   0.251  -56.1647  29.3394  -49.3944
 TWD  H3   H  HCH1   0   0.247  -57.8552  31.3102  -50.9875
 TWD  H4   H  HCH1   0   0.199  -58.5793  28.5292  -49.9880
 TWD  HO1  H  HOH1   0   0.453  -55.3078  31.1815  -52.2516
 TWD  HO4  H  HOH1   0   0.452  -60.2288  30.3281  -50.4562
 TWD  H6   H  HOH1   0   0.453  -58.6078  26.1318  -53.8827

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
 TWD  O6   C6   single  1.408  0.020  1.408
 TWD  O5   C5   single  1.418  0.020  1.418
 TWD  O5   C1   single  1.386  0.020  1.386
 TWD  O1   C1   single  1.398  0.020  1.398
 TWD  C5   C6   single  1.516  0.020  1.516
 TWD  C5   C4   single  1.531  0.020  1.531
 TWD  O4   C4   single  1.402  0.020  1.402
 TWD  C1   C2   single  1.533  0.020  1.533
 TWD  C4   C3   single  1.530  0.020  1.530
 TWD  C3   C2   single  1.522  0.020  1.522
 TWD  C3   O3   single  1.426  0.020  1.426
 TWD  C2   O2   single  1.417  0.020  1.417
 TWD  O18  S15  deloc   1.465  0.020  1.465
 TWD  O2   S15  single  1.658  0.020  1.658
 TWD  O24  S21  deloc   1.478  0.020  1.478
 TWD  O3   S21  single  1.642  0.020  1.642
 TWD  S15  O17  deloc   1.458  0.020  1.458
 TWD  S15  O16  deloc   1.463  0.020  1.463
 TWD  S21  O22  deloc   1.461  0.020  1.461
 TWD  S21  O23  deloc   1.456  0.020  1.456
 TWD  C6   H61  single  0.970  0.020  1.090
 TWD  C6   H62  single  0.970  0.020  1.090
 TWD  C5   H5   single  0.970  0.020  1.090
 TWD  C1   H1   single  0.970  0.020  1.090
 TWD  C2   HO6  single  0.970  0.020  1.090
 TWD  C3   H3   single  0.970  0.020  1.090
 TWD  C4   H4   single  0.970  0.020  1.090
 TWD  O1   HO1  single  0.850  0.020  0.980
 TWD  O4   HO4  single  0.850  0.020  0.980
 TWD  O6   H6   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
 TWD  H62  C6   H61  107.06  3.000
 TWD  H62  C6   O6   111.88  3.000
 TWD  H61  C6   O6   111.68  3.000
 TWD  H62  C6   C5   108.69  3.000
 TWD  H61  C6   C5   108.46  3.000
 TWD  O6   C6   C5   108.97  3.000
 TWD  H5   C5   O5   110.68  3.000
 TWD  H5   C5   C4   108.17  3.000
 TWD  O5   C5   C4   111.11  3.000
 TWD  H5   C5   C6   108.95  3.000
 TWD  C4   C5   C6   111.03  3.000
 TWD  O5   C5   C6   106.90  3.000
 TWD  H1   C1   O1   111.03  3.000
 TWD  H1   C1   O5   105.62  3.000
 TWD  O1   C1   O5   108.99  3.000
 TWD  H1   C1   C2   109.08  3.000
 TWD  O1   C1   C2   111.70  3.000
 TWD  O5   C1   C2   110.24  3.000
 TWD  HO6  C2   O2   111.56  3.000
 TWD  HO6  C2   C3   108.72  3.000
 TWD  O2   C2   C3   108.00  3.000
 TWD  HO6  C2   C1   108.00  3.000
 TWD  O2   C2   C1   109.80  3.000
 TWD  C3   C2   C1   110.77  3.000
 TWD  H3   C3   O3   111.09  3.000
 TWD  H3   C3   C4   108.98  3.000
 TWD  O3   C3   C4   109.97  3.000
 TWD  H3   C3   C2   109.14  3.000
 TWD  O3   C3   C2   106.69  3.000
 TWD  C4   C3   C2   110.96  3.000
 TWD  H4   C4   O4   111.26  3.000
 TWD  H4   C4   C3   107.28  3.000
 TWD  O4   C4   C3   112.61  3.000
 TWD  H4   C4   C5   108.34  3.000
 TWD  C3   C4   C5   110.40  3.000
 TWD  O4   C4   C5   106.91  3.000
 TWD  H6   O6   C6   108.09  3.000
 TWD  C1   O5   C5   116.13  3.000
 TWD  HO1  O1   C1   108.59  3.000
 TWD  S15  O2   C2   118.42  3.000
 TWD  S21  O3   C3   120.05  3.000
 TWD  HO4  O4   C4   109.80  3.000
 TWD  O18  S15  O17  115.08  3.000
 TWD  O17  S15  O16  114.98  3.000
 TWD  O18  S15  O16  113.73  3.000
 TWD  O16  S15  O2   105.35  3.000
 TWD  O17  S15  O2   100.28  3.000
 TWD  O18  S15  O2   105.40  3.000
 TWD  O24  S21  O23  113.85  3.000
 TWD  O23  S21  O22  115.54  3.000
 TWD  O24  S21  O22  113.50  3.000
 TWD  O23  S21  O3   101.12  3.000
 TWD  O22  S21  O3   106.40  3.000
 TWD  O24  S21  O3   104.66  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
 TWD  Var_01  O18  S15  O2  C2  54.66  30.0  3
 TWD  Var_02  O24  S21  O3  C3  68.11  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
 TWD  chir_01  C5  O5  C6  C4  negativ
 TWD  chir_02  C1  O1  O5  C2  positiv
 TWD  chir_03  C2  O2  C3  C1  negativ
 TWD  chir_04  C3  O3  C4  C2  positiv
 TWD  chir_05  C4  O4  C3  C5  positiv

