# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:15:18 2022
#   Inital geometry file: a 32 line input string
#   Ligand name: 3-sulfanylpropanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SCCC=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
 MPR  MPR  '3-sulfanylpropanal       '  ligand  11  5  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPR
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
 MPR  C1   C  C1    0   0.170  5.8351  3.8024  -0.8231
 MPR  O    O  O     0  -0.369  6.5720  4.1973   0.0440
 MPR  C2   C  CH2   0  -0.560  6.2526  3.4798  -2.2245
 MPR  C3   C  CH2   0  -0.548  7.6888  3.8139  -2.5760
 MPR  S3   S  S2    0  -0.257  7.8868  5.6247  -2.6984
 MPR  H1   H  H     0   0.205  4.7632  3.6265  -0.6217
 MPR  H21  H  HCH2  0   0.279  5.5444  3.9534  -2.9122
 MPR  H22  H  HCH2  0   0.298  6.0830  2.4039  -2.3531
 MPR  H31  H  HCH2  0   0.273  8.3727  3.4184  -1.8263
 MPR  H32  H  HCH2  0   0.284  7.9412  3.3676  -3.5359
 MPR  HS3  H  HSH1  0   0.223  9.1664  5.6345  -3.0863

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
 MPR  C1  O    double  1.204  0.020  1.204
 MPR  C1  C2   single  1.497  0.020  1.497
 MPR  C1  H1   single  0.930  0.020  1.080
 MPR  C2  C3   single  1.516  0.020  1.516
 MPR  C2  H21  single  0.970  0.020  1.090
 MPR  C2  H22  single  0.970  0.020  1.090
 MPR  C3  S3   single  1.826  0.020  1.826
 MPR  C3  H31  single  0.970  0.020  1.090
 MPR  C3  H32  single  0.970  0.020  1.090
 MPR  S3  HS3  single  1.200  0.020  1.300

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
 MPR  H1   C1  C2   114.00  3.000
 MPR  H1   C1  O    120.97  3.000
 MPR  C2   C1  O    125.01  3.000
 MPR  H22  C2  H21  104.52  3.000
 MPR  H22  C2  C3   109.61  3.000
 MPR  H21  C2  C3   111.83  3.000
 MPR  H22  C2  C1   106.14  3.000
 MPR  H21  C2  C1   108.32  3.000
 MPR  C3   C2  C1   115.70  3.000
 MPR  H32  C3  H31  108.21  3.000
 MPR  H32  C3  S3   108.82  3.000
 MPR  H31  C3  S3   109.77  3.000
 MPR  H32  C3  C2   109.50  3.000
 MPR  H31  C3  C2   110.81  3.000
 MPR  S3   C3  C2   109.69  3.000
 MPR  HS3  S3  C3    97.50  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
 MPR  Var_01  S3  C3  C2  C1  -71.67  30.0  3
 MPR  Var_02  C3  C2  C1  O    -6.10  30.0  3

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
 MPR  plan-1  C1  0.020
 MPR  plan-1  O   0.020
 MPR  plan-1  C2  0.020
 MPR  plan-1  H1  0.020

