# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:23:46 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: (sulfanylmethyl)phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][P]([O-])(=O)CS
#
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
 MMQ  MMQ  (sulfanylmethyl)phosphonate  ligand  9  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MMQ
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
 MMQ  S1    S  S2     0  -0.302   2.1559   0.1053   0.2403
 MMQ  P     P  P      0   1.175  -0.8508   0.0559   0.0270
 MMQ  O1P   O  O      0  -0.904  -0.8020   0.8746  -1.2649
 MMQ  O2P   O  OP    -1  -0.901  -1.9646  -0.9939   0.0636
 MMQ  O3P   O  OP    -1  -0.903  -0.7228   0.8939   1.3020
 MMQ  C1P   C  CH2    0  -0.815   0.7145  -0.9784   0.0080
 MMQ  HS1   H  HSH1   0   0.187   3.1380  -0.7645  -0.0346
 MMQ  HC11  H  HCH2   0   0.230   0.6964  -1.7205   0.8085
 MMQ  HC12  H  HCH2   0   0.234   0.8129  -1.5116  -0.9395

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
 MMQ  S1   C1P   single  1.818  0.020  1.818
 MMQ  S1   HS1   single  1.200  0.020  1.300
 MMQ  P    O1P   deloc   1.530  0.020  1.530
 MMQ  P    O2P   deloc   1.531  0.020  1.531
 MMQ  P    O3P   deloc   1.531  0.020  1.531
 MMQ  P    C1P   single  1.876  0.020  1.876
 MMQ  C1P  HC11  single  0.970  0.020  1.090
 MMQ  C1P  HC12  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
 MMQ  HS1   S1   C1P    99.66  3.000
 MMQ  C1P   P    O3P   103.91  3.000
 MMQ  C1P   P    O2P   103.25  3.000
 MMQ  O3P   P    O2P   114.59  3.000
 MMQ  C1P   P    O1P   105.06  3.000
 MMQ  O3P   P    O1P   114.05  3.000
 MMQ  O2P   P    O1P   114.22  3.000
 MMQ  HC12  C1P  HC11  107.81  3.000
 MMQ  HC12  C1P  P     110.68  3.000
 MMQ  HC11  C1P  P     110.70  3.000
 MMQ  HC12  C1P  S1    109.30  3.000
 MMQ  HC11  C1P  S1    108.94  3.000
 MMQ  P     C1P  S1    109.36  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
 MMQ  Var_01  O1P  P  C1P  S1  69.27  30.0  3

