# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 18:55:16 2022
#   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  16  10  .  2022-08-10  2022-08-10
;
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  -0.578  6.1706   6.2316  43.5681
 R9M  C5  C  C      0   0.417  5.7140   4.9331  42.8680
 R9M  O1  O  OC    -1  -0.615  5.2933   4.0369  43.6259
 R9M  O   O  O      0  -0.600  5.8198   4.8802  41.6272
 R9M  C3  C  CH2    0  -0.500  6.4137   7.4168  42.6357
 R9M  C2  C  CR5    0   0.070  6.8371   8.6372  43.3811
 R9M  S   S  S2     0   0.197  8.4441   8.7866  44.0177
 R9M  C1  C  CR15   0  -0.502  8.0284  10.3070  44.6923
 R9M  N   N  N      0  -0.380  6.0744   9.6463  43.6605
 R9M  C   C  CR15   0  -0.032  6.7355  10.5892  44.3966
 R9M  H1  H  HCH2   0   0.230  7.0889   6.0076  44.1228
 R9M  H2  H  HCH2   0   0.229  5.4330   6.5061  44.3276
 R9M  H4  H  HCH2   0   0.250  5.5000   7.6645  42.0935
 R9M  H5  H  HCH2   0   0.248  7.1673   7.1576  41.8902
 R9M  H6  H  HCR5   0   0.300  8.7338  10.8997  45.2523
 R9M  H7  H  HCR5   0   0.266  6.2194  11.4890  44.7006

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  deloc     1.246  0.020  1.246
 R9M  C3  C2  single    1.491  0.020  1.491
 R9M  C3  C4  single    1.528  0.020  1.528
 R9M  C5  C4  single    1.544  0.020  1.544
 R9M  C5  O1  deloc     1.247  0.020  1.247
 R9M  C2  N   aromatic  1.295  0.020  1.295
 R9M  C2  S   aromatic  1.735  0.020  1.735
 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  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  105.36  3.000
 R9M  H2  C4  C3  109.66  3.000
 R9M  H1  C4  C3  109.52  3.000
 R9M  H2  C4  C5  109.06  3.000
 R9M  H1  C4  C5  107.78  3.000
 R9M  C3  C4  C5  115.01  3.000
 R9M  O   C5  O1  127.11  3.000
 R9M  O1  C5  C4  115.37  3.000
 R9M  O   C5  C4  117.51  3.000
 R9M  H5  C3  H4  107.03  3.000
 R9M  H5  C3  C2  109.87  3.000
 R9M  H4  C3  C2  107.48  3.000
 R9M  H5  C3  C4  110.04  3.000
 R9M  H4  C3  C4  110.26  3.000
 R9M  C2  C3  C4  112.02  3.000
 R9M  N   C2  S   113.52  3.000
 R9M  S   C2  C3  121.12  3.000
 R9M  N   C2  C3  125.32  3.000
 R9M  C1  S   C2   89.78  3.000
 R9M  H6  C1  C   128.51  3.000
 R9M  H6  C1  S   122.23  3.000
 R9M  C   C1  S   109.27  3.000
 R9M  C   N   C2  111.65  3.000
 R9M  H7  C   N   119.66  3.000
 R9M  H7  C   C1  124.56  3.000
 R9M  N   C   C1  115.78  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  Var_01    N   C2  C3  C4  -102.39  30.0  2
 R9M  Var_02    C2  C3  C4  C5   179.39  30.0  1
 R9M  Var_03    C3  C4  C5  O1  -168.13  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

