# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:54:42 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12
#
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
 YTW  YTW  (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol  ligand  29  16  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YTW
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
 YTW  O1   O  OS    0  -0.632   2.6674  -0.4629   1.4318
 YTW  S1   S  S     0   1.583   2.3699   0.2761   0.2270
 YTW  O2   O  OS    0  -0.631   3.4762   0.9064  -0.4586
 YTW  N1   N  NC1   0  -0.759   1.0699   1.2721   0.4712
 YTW  C1   C  CH1   0  -0.146   0.1458   1.1403  -0.6528
 YTW  C2   C  CH1   0   0.014   0.2043  -0.3619  -0.9300
 YTW  O3   O  OC2   0  -0.586   1.6149  -0.6751  -0.8257
 YTW  C3   C  CH1   0  -0.334  -0.5977  -1.2152   0.0517
 YTW  C4   C  CH2   0  -0.125  -0.5660  -2.6773  -0.3769
 YTW  O4   O  OH1   0  -0.671  -1.2643  -3.4413   0.5775
 YTW  C5   C  CH1   0   0.007  -2.0135  -0.6684   0.1992
 YTW  O5   O  OH1   0  -0.671  -2.6590  -0.7659  -1.0500
 YTW  C6   C  CH1   0   0.031  -1.9600   0.7711   0.7020
 YTW  O6   O  OH1   0  -0.677  -3.2847   1.2025   0.9036
 YTW  C7   C  CH1   0   0.019  -1.2457   1.6584  -0.3078
 YTW  O7   O  OH1   0  -0.668  -1.1777   2.9614   0.2237
 YTW  H1   H  HNC1  0   0.429   1.3392   2.2201   0.7142
 YTW  H2   H  HCH1  0   0.295   0.5107   1.6845  -1.5326
 YTW  H3   H  HCH1  0   0.302  -0.0717  -0.5746  -1.9624
 YTW  H4   H  HCH1  0   0.267  -0.1347  -1.1442   1.0421
 YTW  H5   H  HCH2  0   0.203  -1.0051  -2.7778  -1.3771
 YTW  H6   H  HCH2  0   0.213   0.4787  -3.0025  -0.4537
 YTW  H7   H  HOH1  0   0.458  -1.2799  -4.3540   0.2761
 YTW  H8   H  HCH1  0   0.247  -2.5358  -1.2676   0.9562
 YTW  H9   H  HOH1  0   0.454  -3.5426  -0.3920  -0.9650
 YTW  H10  H  HCH1  0   0.218  -1.3973   0.7731   1.6472
 YTW  H11  H  HOH1  0   0.452  -3.2705   2.1488   1.0837
 YTW  H12  H  HCH1  0   0.243  -1.8238   1.6490  -1.2392
 YTW  H13  H  HOH1  0   0.464  -1.1345   3.5944  -0.4997

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
 YTW  O1  S1   double  1.444  0.020  1.444
 YTW  O4  C4   single  1.408  0.020  1.408
 YTW  S1  O2   double  1.446  0.020  1.446
 YTW  S1  O3   single  1.607  0.020  1.607
 YTW  S1  N1   single  1.656  0.020  1.656
 YTW  C4  C3   single  1.524  0.020  1.524
 YTW  O3  C2   single  1.449  0.020  1.449
 YTW  C3  C2   single  1.528  0.020  1.528
 YTW  C3  C5   single  1.525  0.020  1.525
 YTW  N1  C1   single  1.461  0.020  1.461
 YTW  C2  C1   single  1.529  0.020  1.529
 YTW  C5  C6   single  1.526  0.020  1.526
 YTW  C5  O5   single  1.409  0.020  1.409
 YTW  C6  O6   single  1.408  0.020  1.408
 YTW  C6  C7   single  1.522  0.020  1.522
 YTW  C1  C7   single  1.524  0.020  1.524
 YTW  C7  O7   single  1.409  0.020  1.409
 YTW  N1  H1   single  0.890  0.020  1.040
 YTW  C1  H2   single  0.970  0.020  1.090
 YTW  C2  H3   single  0.970  0.020  1.090
 YTW  C3  H4   single  0.970  0.020  1.090
 YTW  C4  H5   single  0.970  0.020  1.090
 YTW  C4  H6   single  0.970  0.020  1.090
 YTW  O4  H7   single  0.850  0.020  0.980
 YTW  C5  H8   single  0.970  0.020  1.090
 YTW  O5  H9   single  0.850  0.020  0.980
 YTW  C6  H10  single  0.970  0.020  1.090
 YTW  O6  H11  single  0.850  0.020  0.980
 YTW  C7  H12  single  0.970  0.020  1.090
 YTW  O7  H13  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
 YTW  O3   S1  N1   94.81  3.000
 YTW  N1   S1  O2  114.10  3.000
 YTW  O3   S1  O2  107.87  3.000
 YTW  N1   S1  O1  110.27  3.000
 YTW  O3   S1  O1  109.90  3.000
 YTW  O2   S1  O1  117.45  3.000
 YTW  H1   N1  C1  115.87  3.000
 YTW  H1   N1  S1  112.88  3.000
 YTW  C1   N1  S1  109.20  3.000
 YTW  H2   C1  C7  108.45  3.000
 YTW  H2   C1  C2  109.23  3.000
 YTW  C7   C1  C2  114.20  3.000
 YTW  H2   C1  N1  111.21  3.000
 YTW  C7   C1  N1  111.87  3.000
 YTW  C2   C1  N1  101.77  3.000
 YTW  H3   C2  C3  111.52  3.000
 YTW  H3   C2  O3  105.82  3.000
 YTW  C3   C2  O3  110.12  3.000
 YTW  H3   C2  C1  110.73  3.000
 YTW  C3   C2  C1  114.34  3.000
 YTW  O3   C2  C1  103.69  3.000
 YTW  C2   O3  S1  112.13  3.000
 YTW  H4   C3  C5  106.36  3.000
 YTW  H4   C3  C4  107.92  3.000
 YTW  C5   C3  C4  112.99  3.000
 YTW  H4   C3  C2  108.84  3.000
 YTW  C5   C3  C2  110.44  3.000
 YTW  C4   C3  C2  110.13  3.000
 YTW  H6   C4  H5  106.88  3.000
 YTW  H6   C4  O4  111.04  3.000
 YTW  H5   C4  O4  111.70  3.000
 YTW  H6   C4  C3  108.90  3.000
 YTW  H5   C4  C3  109.64  3.000
 YTW  O4   C4  C3  108.64  3.000
 YTW  H7   O4  C4  108.10  3.000
 YTW  H8   C5  C6  107.72  3.000
 YTW  H8   C5  O5  110.83  3.000
 YTW  C6   C5  O5  111.93  3.000
 YTW  H8   C5  C3  108.23  3.000
 YTW  O5   C5  C3  108.34  3.000
 YTW  C6   C5  C3  109.73  3.000
 YTW  H9   O5  C5  108.36  3.000
 YTW  H10  C6  C7  109.20  3.000
 YTW  H10  C6  O6  110.97  3.000
 YTW  C7   C6  O6  110.97  3.000
 YTW  H10  C6  C5  107.63  3.000
 YTW  C7   C6  C5  110.35  3.000
 YTW  O6   C6  C5  107.66  3.000
 YTW  H11  O6  C6  108.29  3.000
 YTW  H12  C7  O7  110.73  3.000
 YTW  H12  C7  C6  108.13  3.000
 YTW  O7   C7  C6  108.15  3.000
 YTW  H12  C7  C1  106.63  3.000
 YTW  O7   C7  C1  110.83  3.000
 YTW  C6   C7  C1  112.36  3.000
 YTW  H13  O7  C7  109.08  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
 YTW  Var_01  O3  S1  N1  C1  -20.41  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
 YTW  chir_01  C1  N1  C2  C7  negativ
 YTW  chir_02  C2  O3  C1  C3  positiv
 YTW  chir_03  C3  C5  C2  C4  positiv
 YTW  chir_04  C5  O5  C3  C6  negativ
 YTW  chir_05  C6  O6  C5  C7  negativ
 YTW  chir_06  C7  O7  C6  C1  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 YTW  plan-1  S1  0.020
 YTW  plan-1  N1  0.020
 YTW  plan-1  C1  0.020
 YTW  plan-1  H1  0.020

