# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:24:53 2021
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-(1,3-thiazol-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1sccn1
#
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
 R9M  R9M  '3-(1,3-thiazol-2-yl)propanoic acid'  ligand  17  10  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R9M
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
 R9M  C4  C  CH2   0  -0.584  6.2080   6.2260  43.5458
 R9M  C5  C  C     0   0.559  5.7339   5.0075  42.8019
 R9M  O1  O  OH1   0  -0.595  5.5314   3.9819  43.6209
 R9M  O   O  O     0  -0.441  5.5542   4.9498  41.6114
 R9M  C3  C  CH2   0  -0.500  6.4159   7.4291  42.6320
 R9M  C2  C  CR5   0   0.070  6.8273   8.6419  43.3982
 R9M  S   S  S2    0   0.218  8.3712   8.7414  44.1777
 R9M  C1  C  CR15  0  -0.478  7.9681  10.3041  44.7537
 R9M  N   N  N     0  -0.373  6.0905   9.6929  43.5649
 R9M  C   C  CR15  0  -0.010  6.7247  10.6349  44.3252
 R9M  H1  H  HCH2  0   0.289  7.1330   5.9652  44.0682
 R9M  H2  H  HCH2  0   0.300  5.4800   6.4582  44.3279
 R9M  H3  H  HOH1  0   0.482  5.2201   3.2134  43.1196
 R9M  H4  H  HCH2  0   0.269  5.4905   7.6730  42.1105
 R9M  H5  H  HCH2  0   0.264  7.1667   7.1987  41.8736
 R9M  H6  H  HCR5  0   0.281  8.6459  10.8830  45.3600
 R9M  H7  H  HCR5  0   0.249  6.2286  11.5698  44.5442

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
 R9M  O   C5  double    1.205  0.020  1.205
 R9M  C3  C2  single    1.492  0.020  1.492
 R9M  C3  C4  single    1.525  0.020  1.525
 R9M  C5  C4  single    1.504  0.020  1.504
 R9M  C5  O1  single    1.328  0.020  1.328
 R9M  C2  N   aromatic  1.294  0.020  1.294
 R9M  C2  S   aromatic  1.732  0.020  1.732
 R9M  N   C   aromatic  1.367  0.020  1.367
 R9M  S   C1  aromatic  1.714  0.020  1.714
 R9M  C   C1  aromatic  1.356  0.020  1.356
 R9M  C4  H1  single    0.970  0.020  1.090
 R9M  C4  H2  single    0.970  0.020  1.090
 R9M  O1  H3  single    0.850  0.020  0.980
 R9M  C3  H4  single    0.970  0.020  1.090
 R9M  C3  H5  single    0.970  0.020  1.090
 R9M  C1  H6  single    0.930  0.020  1.080
 R9M  C   H7  single    0.930  0.020  1.080

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
 R9M  H2  C4  H1  105.79  3.000
 R9M  H2  C4  C3  110.60  3.000
 R9M  H1  C4  C3  111.04  3.000
 R9M  H2  C4  C5  108.41  3.000
 R9M  H1  C4  C5  108.04  3.000
 R9M  C3  C4  C5  112.68  3.000
 R9M  O   C5  O1  123.33  3.000
 R9M  O1  C5  C4  111.63  3.000
 R9M  O   C5  C4  125.04  3.000
 R9M  H3  O1  C5  110.02  3.000
 R9M  H5  C3  H4  107.39  3.000
 R9M  H5  C3  C2  109.78  3.000
 R9M  H4  C3  C2  107.33  3.000
 R9M  H5  C3  C4  110.09  3.000
 R9M  H4  C3  C4  110.34  3.000
 R9M  C2  C3  C4  111.78  3.000
 R9M  N   C2  S   113.75  3.000
 R9M  S   C2  C3  121.56  3.000
 R9M  N   C2  C3  124.69  3.000
 R9M  C1  S   C2   89.65  3.000
 R9M  H6  C1  C   128.55  3.000
 R9M  H6  C1  S   122.07  3.000
 R9M  C   C1  S   109.39  3.000
 R9M  C   N   C2  111.55  3.000
 R9M  H7  C   N   119.74  3.000
 R9M  H7  C   C1  124.60  3.000
 R9M  N   C   C1  115.67  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
 R9M  CONST_01  C1  C   N   C2     0.00   0.0  0
 R9M  CONST_02  C   C1  S   C2     0.00   0.0  0
 R9M  CONST_03  C   N   C2  S      0.00   0.0  0
 R9M  CONST_04  N   C   C1  S      0.00   0.0  0
 R9M  CONST_05  N   C2  S   C1     0.00   0.0  0
 R9M  CONST_06  C   N   C2  C3   180.00   0.0  0
 R9M  CONST_07  C1  S   C2  C3   180.00   0.0  0
 R9M  CONST_08  H7  C   N   C2   180.00   0.0  0
 R9M  CONST_09  H6  C1  S   C2   180.00   0.0  0
 R9M  CONST_10  H3  O1  C5  C4   180.00   0.0  0
 R9M  Var_01    N   C2  C3  C4  -111.09  30.0  2
 R9M  Var_02    C2  C3  C4  C5   177.46  30.0  1
 R9M  Var_03    C3  C4  C5  O1  -178.61  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
 R9M  plan-1  C3  0.020
 R9M  plan-1  C2  0.020
 R9M  plan-1  S   0.020
 R9M  plan-1  C1  0.020
 R9M  plan-1  N   0.020
 R9M  plan-1  C   0.020
 R9M  plan-1  H6  0.020
 R9M  plan-1  H7  0.020
 R9M  plan-2  C4  0.020
 R9M  plan-2  C5  0.020
 R9M  plan-2  O1  0.020
 R9M  plan-2  O   0.020
 R9M  plan-2  H3  0.020

