# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:19:52 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  24  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   1.176   2.0298  -2.2902  -2.4984
 SUF  P2   P  P      0   1.156  -0.9886  -2.2761  -1.4843
 SUF  S    S  SH1    0   0.275   2.6095   0.1401  -0.1975
 SUF  O1   O  OP    -1  -0.903  -1.8225  -1.2473  -0.7009
 SUF  O2   O  OH1    0  -0.744   1.1489  -2.7585  -0.0091
 SUF  O3   O  OP    -1  -0.882  -1.2654  -2.2409  -2.9839
 SUF  O4   O  OP    -1  -0.924   1.7432  -3.7388  -2.9243
 SUF  O5   O  OP    -1  -0.918   1.7967  -1.2539  -3.6076
 SUF  C1   C  CT     0  -0.284   0.8409  -1.9012  -1.1167
 SUF  O6   O  O      0  -0.917   3.4164  -2.1520  -1.8346
 SUF  C2   C  CH2    0  -0.500   0.9300  -0.4547  -0.6943
 SUF  O7   O  O      0  -0.908  -1.0818  -3.6948  -0.8531
 SUF  C3   C  CH3    0  -0.721   2.3912   1.8976   0.1627
 SUF  C4   C  CH3    0  -1.006   2.0235  -0.1685   1.9637
 SUF  HS   H  HSH1   0  -0.036   2.8388   0.4903  -1.5767
 SUF  HO2  H  HOH1   0   0.407   0.4193  -3.4168  -0.0920
 SUF  H21  H  HCH2   0   0.253   0.3015  -0.2383   0.1651
 SUF  H22  H  HCH2   0   0.238   0.6429   0.1879  -1.5254
 SUF  H31  H  HCH3   0   0.261   1.3310   2.1331   0.2388
 SUF  H32  H  HCH3   0   0.259   2.8676   2.1184   1.1140
 SUF  H33  H  HCH3   0   0.242   2.8319   2.4837  -0.6451
 SUF  H41  H  HCH3   0   0.177   1.7781  -1.2299   2.0212
 SUF  H42  H  HCH3   0   0.147   2.9039   0.0316   2.5859
 SUF  H43  H  HCH3   0   0.150   1.1833   0.4115   2.3620

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   deloc   1.544  0.020  1.544
 SUF  P1  O4   deloc   1.537  0.020  1.537
 SUF  P1  O5   deloc   1.536  0.020  1.536
 SUF  P1  C1   single  1.864  0.020  1.864
 SUF  P2  C1   single  1.903  0.020  1.903
 SUF  P2  O7   deloc   1.556  0.020  1.556
 SUF  P2  O1   deloc   1.539  0.020  1.539
 SUF  P2  O3   deloc   1.525  0.020  1.525
 SUF  S   C2   single  1.850  0.020  1.850
 SUF  S   C4   single  2.260  0.020  2.260
 SUF  S   C3   single  1.807  0.020  1.807
 SUF  S   HS   single  1.200  0.020  1.300
 SUF  O2  C1   single  1.434  0.020  1.434
 SUF  O2  HO2  single  0.850  0.020  0.980
 SUF  C1  C2   single  1.510  0.020  1.510
 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   103.62  3.000
 SUF  C1   P1  O5   107.32  3.000
 SUF  O6   P1  O5   112.74  3.000
 SUF  C1   P1  O4   106.45  3.000
 SUF  O5   P1  O4   114.06  3.000
 SUF  O6   P1  O4   111.78  3.000
 SUF  O7   P2  C1    99.14  3.000
 SUF  O7   P2  O3   114.15  3.000
 SUF  C1   P2  O3   111.08  3.000
 SUF  O3   P2  O1   112.75  3.000
 SUF  O7   P2  O1   111.76  3.000
 SUF  C1   P2  O1   106.92  3.000
 SUF  HS   S   C4   171.62  3.000
 SUF  HS   S   C3    88.49  3.000
 SUF  C4   S   C3    84.89  3.000
 SUF  HS   S   C2    88.02  3.000
 SUF  C3   S   C2   104.86  3.000
 SUF  C4   S   C2    88.71  3.000
 SUF  HO2  O2  C1   100.09  3.000
 SUF  C2   C1  O2   110.13  3.000
 SUF  C2   C1  P2   107.43  3.000
 SUF  O2   C1  P2   103.76  3.000
 SUF  C2   C1  P1   111.70  3.000
 SUF  O2   C1  P1   108.11  3.000
 SUF  P2   C1  P1   115.39  3.000
 SUF  H22  C2  H21  109.49  3.000
 SUF  H22  C2  C1   109.66  3.000
 SUF  H21  C2  C1   112.21  3.000
 SUF  H22  C2  S    104.74  3.000
 SUF  H21  C2  S    104.40  3.000
 SUF  C1   C2  S    115.91  3.000
 SUF  H33  C3  H32  111.22  3.000
 SUF  H33  C3  H31  109.20  3.000
 SUF  H32  C3  H31  108.77  3.000
 SUF  H33  C3  S    109.03  3.000
 SUF  H32  C3  S    108.61  3.000
 SUF  H31  C3  S    110.00  3.000
 SUF  H43  C4  H42  108.23  3.000
 SUF  H43  C4  H41  108.86  3.000
 SUF  H42  C4  H41  109.16  3.000
 SUF  H43  C4  S    118.29  3.000
 SUF  H42  C4  S    108.03  3.000
 SUF  H41  C4  S    103.98  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
 SUF  Var_01  O7   P2  C1  P1    95.18  30.0  3
 SUF  Var_02  S    C2  C1  P1   -55.41  30.0  3
 SUF  Var_03  O6   P1  C1  P2  -169.47  30.0  3
 SUF  Var_04  C4   S   C2  C1   -98.39  30.0  2
 SUF  Var_05  H41  C4  S   C2    59.15  30.0  3
 SUF  Var_06  H31  C3  S   C2    13.39  30.0  3

