# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 03:24:44 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: [2-(dimethyl-lambda~4~-sulfanyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[SH](C)CC(O)([P](O)(O)=O)[P](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
 SUF  SUF  '[2-(dimethyl-lambda~4~-sulfanyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)'  ligand  28  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SUF
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
 SUF  P1   P  P     0   1.373   1.7718  -2.0578  -2.2537
 SUF  P2   P  P     0   1.306  -1.1704  -2.7120  -1.7196
 SUF  S    S  SH1   0   0.164   1.9002   0.9881   0.0141
 SUF  O1   O  OH1   0  -0.783  -2.3097  -2.3614  -0.6409
 SUF  O2   O  OH1   0  -0.617   0.6947  -2.5052   0.1070
 SUF  O3   O  OH1   0  -0.765  -1.8032  -1.8548  -2.9180
 SUF  O4   O  OH1   0  -0.788   2.1408  -3.6204  -2.1944
 SUF  O5   O  OH1   0  -0.780   1.0498  -1.8643  -3.6752
 SUF  C1   C  CT    0  -0.244   0.3564  -1.8472  -1.1078
 SUF  O6   O  O     0  -0.659   2.9519  -1.1805  -2.0049
 SUF  C2   C  CH2   0  -0.592   0.1736  -0.3725  -0.8554
 SUF  O7   O  O     0  -0.691  -0.9727  -4.1637  -1.9771
 SUF  C3   C  CH3   0  -0.886   3.4632   1.9263   0.5622
 SUF  C4   C  CH3   0  -0.741   1.7869   0.0656   1.5619
 SUF  HS   H  HSH1  0   0.074   2.5957   0.2057  -0.8315
 SUF  HO1  H  HOH1  0   0.478  -2.2099  -2.8440   0.1889
 SUF  HO2  H  HOH1  0   0.468   0.8325  -3.4477  -0.0529
 SUF  HO3  H  HOH1  0   0.482  -1.2059  -1.7661  -3.6730
 SUF  HO4  H  HOH1  0   0.470   3.0717  -3.7875  -1.9938
 SUF  HO5  H  HOH1  0   0.491   1.6264  -1.9393  -4.4491
 SUF  H21  H  HCH2  0   0.286  -0.7043  -0.2096  -0.2232
 SUF  H22  H  HCH2  0   0.351  -0.0030   0.1486  -1.8011
 SUF  H31  H  HCH3  0   0.220   3.1960   2.6608   1.3207
 SUF  H32  H  HCH3  0   0.282   4.2297   1.2557   0.9512
 SUF  H33  H  HCH3  0   0.232   3.8448   2.4452  -0.3164
 SUF  H41  H  HCH3  0   0.300   2.4624  -0.7831   1.5315
 SUF  H42  H  HCH3  0   0.271   2.0751   0.7388   2.3663
 SUF  H43  H  HCH3  0   0.297   0.7669  -0.2751   1.6841

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
 SUF  P1  O6   double  1.491  0.020  1.491
 SUF  P1  O4   single  1.607  0.020  1.607
 SUF  P1  O5   single  1.606  0.020  1.606
 SUF  P1  C1   single  1.833  0.020  1.833
 SUF  P2  C1   single  1.858  0.020  1.858
 SUF  P2  O7   double  1.488  0.020  1.488
 SUF  P2  O1   single  1.608  0.020  1.608
 SUF  P2  O3   single  1.604  0.020  1.604
 SUF  S   C2   single  2.364  0.020  2.364
 SUF  S   C4   single  1.805  0.020  1.805
 SUF  S   C3   single  1.904  0.020  1.904
 SUF  S   HS   single  1.200  0.020  1.300
 SUF  O1  HO1  single  0.850  0.020  0.980
 SUF  O2  C1   single  1.422  0.020  1.422
 SUF  O2  HO2  single  0.850  0.020  0.980
 SUF  O3  HO3  single  0.850  0.020  0.980
 SUF  O4  HO4  single  0.850  0.020  0.980
 SUF  O5  HO5  single  0.850  0.020  0.980
 SUF  C1  C2   single  1.507  0.020  1.507
 SUF  C2  H21  single  0.970  0.020  1.090
 SUF  C2  H22  single  0.970  0.020  1.090
 SUF  C3  H31  single  0.970  0.020  1.090
 SUF  C3  H32  single  0.970  0.020  1.090
 SUF  C3  H33  single  0.970  0.020  1.090
 SUF  C4  H41  single  0.970  0.020  1.090
 SUF  C4  H42  single  0.970  0.020  1.090
 SUF  C4  H43  single  0.970  0.020  1.090

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
 SUF  O6   P1  C1   116.04  3.000
 SUF  C1   P1  O5   101.09  3.000
 SUF  O6   P1  O5   115.63  3.000
 SUF  C1   P1  O4   105.42  3.000
 SUF  O5   P1  O4   104.66  3.000
 SUF  O6   P1  O4   112.59  3.000
 SUF  O7   P2  C1   113.70  3.000
 SUF  O7   P2  O3   116.41  3.000
 SUF  C1   P2  O3   108.75  3.000
 SUF  O3   P2  O1    96.04  3.000
 SUF  O7   P2  O1   115.03  3.000
 SUF  C1   P2  O1   105.06  3.000
 SUF  HS   S   C4   105.91  3.000
 SUF  HS   S   C3    92.47  3.000
 SUF  C4   S   C3    93.24  3.000
 SUF  HS   S   C2    79.15  3.000
 SUF  C3   S   C2   171.60  3.000
 SUF  C4   S   C2    88.59  3.000
 SUF  HO1  O1  P2   113.24  3.000
 SUF  HO2  O2  C1   110.12  3.000
 SUF  HO3  O3  P2   112.89  3.000
 SUF  HO4  O4  P1   113.38  3.000
 SUF  HO5  O5  P1   115.50  3.000
 SUF  C2   C1  O2   109.78  3.000
 SUF  C2   C1  P2   114.26  3.000
 SUF  O2   C1  P2   105.15  3.000
 SUF  C2   C1  P1   108.10  3.000
 SUF  O2   C1  P1   107.29  3.000
 SUF  P2   C1  P1   112.03  3.000
 SUF  H22  C2  H21  107.40  3.000
 SUF  H22  C2  C1   109.93  3.000
 SUF  H21  C2  C1   109.86  3.000
 SUF  H22  C2  S     99.31  3.000
 SUF  H21  C2  S    106.73  3.000
 SUF  C1   C2  S    122.42  3.000
 SUF  H33  C3  H32  109.54  3.000
 SUF  H33  C3  H31  109.05  3.000
 SUF  H32  C3  H31  109.80  3.000
 SUF  H33  C3  S    106.87  3.000
 SUF  H32  C3  S    112.14  3.000
 SUF  H31  C3  S    109.36  3.000
 SUF  H43  C4  H42  111.16  3.000
 SUF  H43  C4  H41  110.10  3.000
 SUF  H42  C4  H41  109.87  3.000
 SUF  H43  C4  S    108.47  3.000
 SUF  H42  C4  S    107.53  3.000
 SUF  H41  C4  S    109.67  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
 SUF  Var_01  O7   P2  C1  P1    56.08  30.0  3
 SUF  Var_02  S    C2  C1  P1   -57.22  30.0  3
 SUF  Var_03  O6   P1  C1  P2   167.82  30.0  3
 SUF  Var_04  C4   S   C2  C1   -66.57  30.0  2
 SUF  Var_05  H41  C4  S   C2    90.15  30.0  3
 SUF  Var_06  H31  C3  S   C2  -174.71  30.0  3

