# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:42:36 2021
#   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  36  24  .  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_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  -0.152  -58.3384  21.7951  -54.6556
 TWA  C5    C  CH1   0  -0.015  -57.6835  22.6630  -53.6008
 TWA  C1    C  CH1   0   0.300  -58.0713  24.6472  -52.3723
 TWA  C2    C  CH1   0  -0.072  -57.7525  23.9950  -51.0325
 TWA  C3    C  CH1   0  -0.070  -56.8334  22.7894  -51.2244
 TWA  C4    C  CH1   0  -0.003  -57.3535  21.8742  -52.3295
 TWA  O6    O  OH1   0  -0.665  -58.5460  22.5849  -55.7979
 TWA  O5    O  O2    0  -0.492  -58.5976  23.6774  -53.2455
 TWA  O2    O  OC2   0  -0.577  -58.9888  23.5022  -50.4951
 TWA  O34   O  OS    0  -0.695  -59.7458  25.2015  -48.8609
 TWA  O35   O  OS    0  -0.621  -58.1108  23.4715  -48.1782
 TWA  O36   O  OS    0  -0.606  -60.5000  22.9135  -48.7395
 TWA  O3    O  OC2   0  -0.580  -55.5647  23.3028  -51.6522
 TWA  O40   O  OS    0  -0.604  -53.1836  23.5160  -51.6367
 TWA  O41   O  OS    0  -0.614  -54.2475  21.6269  -50.3657
 TWA  O42   O  OS    0  -0.697  -54.4422  23.8518  -49.5119
 TWA  O4    O  OC2   0  -0.577  -56.3181  20.9274  -52.6248
 TWA  O46   O  OS    0  -0.702  -56.6442  19.4823  -50.6863
 TWA  O47   O  OS    0  -0.604  -55.2406  18.7989  -52.5873
 TWA  O48   O  OS    0  -0.623  -57.7330  18.8894  -52.8226
 TWA  S33   S  S     0   1.658  -59.3119  23.6852  -48.9446
 TWA  S39   S  S     0   1.662  -54.2372  22.9878  -50.8200
 TWA  S45   S  S     0   1.657  -56.5042  19.3902  -52.2625
 TWA  H6C1  H  HCH2  0   0.209  -59.2784  21.3937  -54.2535
 TWA  H6C2  H  HCH2  0   0.213  -57.6861  20.9412  -54.8675
 TWA  H5    H  HCH1  0   0.256  -56.7601  23.0958  -54.0139
 TWA  H1    H  HCH1  0   0.227  -57.1347  25.0514  -52.7873
 TWA  H2    H  HCH1  0   0.315  -57.2753  24.7207  -50.3680
 TWA  H3    H  HCH1  0   0.319  -56.7413  22.2370  -50.2858
 TWA  H4    H  HCH1  0   0.303  -58.2638  21.3792  -51.9761
 TWA  H6    H  HOH1  0   0.461  -58.9506  22.0325  -56.4725
 TWA  H20   H  H     0   0.518  -59.0346  25.7935  -48.5623
 TWA  H21   H  H     0   0.517  -54.2983  24.8039  -49.6555
 TWA  H22   H  H     0   0.520  -57.4375  19.0256  -50.3578
 TWA  O1    O  OH1   0  -0.644  -59.0112  25.6222  -52.1683
 TWA  HA    H  HOH1  0   0.475  -59.0272  26.2140  -52.9287

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  1.404  0.020  1.404
 TWA  C6   C5    single  1.515  0.020  1.515
 TWA  C5   O5    single  1.411  0.020  1.411
 TWA  C5   C4    single  1.532  0.020  1.532
 TWA  O5   C1    single  1.407  0.020  1.407
 TWA  C1   C2    single  1.524  0.020  1.524
 TWA  O4   C4    single  1.434  0.020  1.434
 TWA  O4   S45   single  1.590  0.020  1.590
 TWA  C4   C3    single  1.526  0.020  1.526
 TWA  O48  S45   double  1.440  0.020  1.440
 TWA  O3   C3    single  1.434  0.020  1.434
 TWA  O3   S39   single  1.598  0.020  1.598
 TWA  S45  O47   double  1.432  0.020  1.432
 TWA  S45  O46   single  1.585  0.020  1.585
 TWA  C3   C2    single  1.528  0.020  1.528
 TWA  C2   O2    single  1.435  0.020  1.435
 TWA  O2   S33   single  1.594  0.020  1.594
 TWA  O40  S39   double  1.434  0.020  1.434
 TWA  O41  S39   double  1.435  0.020  1.435
 TWA  S39  O42   single  1.581  0.020  1.581
 TWA  S33  O35   double  1.441  0.020  1.441
 TWA  S33  O36   double  1.432  0.020  1.432
 TWA  S33  O34   single  1.579  0.020  1.579
 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  O34  H20   single  0.850  0.020  0.980
 TWA  O42  H21   single  0.850  0.020  0.980
 TWA  O46  H22   single  0.850  0.020  0.980
 TWA  C1   O1    single  1.370  0.020  1.370
 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  107.19  3.000
 TWA  H6C2  C6   O6    111.67  3.000
 TWA  H6C1  C6   O6    112.14  3.000
 TWA  H6C2  C6   C5    108.90  3.000
 TWA  H6C1  C6   C5    108.93  3.000
 TWA  O6    C6   C5    107.94  3.000
 TWA  H5    C5   O5    110.82  3.000
 TWA  H5    C5   C4    109.47  3.000
 TWA  O5    C5   C4    107.51  3.000
 TWA  H5    C5   C6    109.07  3.000
 TWA  C4    C5   C6    112.08  3.000
 TWA  O5    C5   C6    107.89  3.000
 TWA  O1    C1   H1    112.24  3.000
 TWA  O1    C1   O5    109.05  3.000
 TWA  H1    C1   O5    109.71  3.000
 TWA  O1    C1   C2    108.50  3.000
 TWA  H1    C1   C2    108.09  3.000
 TWA  O5    C1   C2    109.20  3.000
 TWA  H2    C2   O2    112.10  3.000
 TWA  H2    C2   C3    109.72  3.000
 TWA  O2    C2   C3    107.11  3.000
 TWA  H2    C2   C1    109.97  3.000
 TWA  O2    C2   C1    107.21  3.000
 TWA  C3    C2   C1    110.67  3.000
 TWA  H3    C3   O3    111.26  3.000
 TWA  H3    C3   C4    110.33  3.000
 TWA  O3    C3   C4    107.47  3.000
 TWA  H3    C3   C2    109.97  3.000
 TWA  O3    C3   C2    106.68  3.000
 TWA  C4    C3   C2    111.05  3.000
 TWA  H4    C4   O4    111.62  3.000
 TWA  H4    C4   C3    108.71  3.000
 TWA  O4    C4   C3    107.40  3.000
 TWA  H4    C4   C5    108.76  3.000
 TWA  C3    C4   C5    111.43  3.000
 TWA  O4    C4   C5    108.94  3.000
 TWA  H6    O6   C6    108.05  3.000
 TWA  C1    O5   C5    114.17  3.000
 TWA  S33   O2   C2    119.95  3.000
 TWA  H20   O34  S33   113.57  3.000
 TWA  S39   O3   C3    120.60  3.000
 TWA  H21   O42  S39   113.16  3.000
 TWA  S45   O4   C4    120.45  3.000
 TWA  H22   O46  S45   112.37  3.000
 TWA  O36   S33  O35   122.40  3.000
 TWA  O36   S33  O34   106.38  3.000
 TWA  O35   S33  O34   110.08  3.000
 TWA  O34   S33  O2    102.56  3.000
 TWA  O36   S33  O2    104.21  3.000
 TWA  O35   S33  O2    109.35  3.000
 TWA  O42   S39  O41   104.80  3.000
 TWA  O42   S39  O40   111.42  3.000
 TWA  O41   S39  O40   122.35  3.000
 TWA  O42   S39  O3    102.44  3.000
 TWA  O41   S39  O3    110.24  3.000
 TWA  O40   S39  O3    103.95  3.000
 TWA  O48   S45  O47   121.39  3.000
 TWA  O47   S45  O46   109.11  3.000
 TWA  O48   S45  O46   109.36  3.000
 TWA  O46   S45  O4    100.42  3.000
 TWA  O47   S45  O4    104.13  3.000
 TWA  O48   S45  O4    110.33  3.000
 TWA  HA    O1   C1    109.33  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  -39.21  30.0  3
 TWA  Var_02  O40  S39  O3  C3  173.02  30.0  3
 TWA  Var_03  O48  S45  O4  C4   53.36  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

