# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:41:25 2021
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-chloranyl-1,3-thiazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sc(Cl)nc1
#
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
 F0O  F0O  '2-chloranyl-1,3-thiazole-5-carboxylic acid'  ligand  11  9  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F0O
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
 F0O  C3   C   CR15  0   0.040  -5.1603   0.3092  73.3493
 F0O  C2   C   CR5   0   0.038  -3.5276   1.0589  74.5653
 F0O  C1   C   C     0   0.529  -4.7946   1.1913  70.9646
 F0O  C4   C   CR5   0  -0.367  -4.4954   1.0067  72.3850
 F0O  N1   N   N     0  -0.338  -4.6014   0.3446  74.5865
 F0O  O11  O   O     0  -0.435  -4.0975   1.8533  70.2350
 F0O  O12  O   OH1   0  -0.584  -5.8940   0.5577  70.5986
 F0O  S1   S   S2    0   0.345  -3.0962   1.7484  73.0579
 F0O  CL2  CL  CL    0  -0.030  -2.5631   1.3265  75.9382
 F0O  H3   H   HCR5  0   0.305  -6.0717  -0.2498  73.1939
 F0O  H1   H   HOH1  0   0.497  -6.0672   0.6991  69.6553

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
 F0O  O11  C1   double    1.207  0.020  1.207
 F0O  O12  C1   single    1.321  0.020  1.321
 F0O  C1   C4   single    1.463  0.020  1.463
 F0O  C4   S1   aromatic  1.721  0.020  1.721
 F0O  C4   C3   aromatic  1.363  0.020  1.363
 F0O  S1   C2   aromatic  1.713  0.020  1.713
 F0O  C3   N1   aromatic  1.358  0.020  1.358
 F0O  N1   C2   aromatic  1.290  0.020  1.290
 F0O  C2   CL2  single    1.699  0.020  1.699
 F0O  C3   H3   single    0.930  0.020  1.080
 F0O  O12  H1   single    0.850  0.020  0.980

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
 F0O  H3   C3   N1   119.45  3.000
 F0O  H3   C3   C4   125.06  3.000
 F0O  N1   C3   C4   115.49  3.000
 F0O  CL2  C2   S1   120.32  3.000
 F0O  CL2  C2   N1   123.13  3.000
 F0O  S1   C2   N1   116.55  3.000
 F0O  O12  C1   O11  125.21  3.000
 F0O  O12  C1   C4   112.25  3.000
 F0O  O11  C1   C4   122.54  3.000
 F0O  S1   C4   C1   119.44  3.000
 F0O  S1   C4   C3   109.91  3.000
 F0O  C1   C4   C3   130.65  3.000
 F0O  C2   N1   C3   110.01  3.000
 F0O  H1   O12  C1   110.39  3.000
 F0O  C4   S1   C2    88.04  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
 F0O  CONST_01  C2   S1   C4  C3    0.00   0.0  0
 F0O  CONST_02  S1   C2   N1  C3    0.00   0.0  0
 F0O  CONST_03  C4   C3   N1  C2    0.00   0.0  0
 F0O  CONST_04  N1   C2   S1  C4    0.00   0.0  0
 F0O  CONST_05  S1   C4   C3  N1    0.00   0.0  0
 F0O  CONST_06  CL2  C2   N1  C3  180.00   0.0  0
 F0O  CONST_07  C1   C4   S1  C2  180.00   0.0  0
 F0O  CONST_08  N1   C3   C4  C1  180.00   0.0  0
 F0O  CONST_09  CL2  C2   S1  C4  180.00   0.0  0
 F0O  CONST_10  H3   C3   N1  C2  180.00   0.0  0
 F0O  CONST_11  H1   O12  C1  C4  180.00   0.0  0
 F0O  Var_01    O11  C1   C4  C3  179.70  30.0  2

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
 F0O  plan-1  C3   0.020
 F0O  plan-1  C2   0.020
 F0O  plan-1  C1   0.020
 F0O  plan-1  C4   0.020
 F0O  plan-1  N1   0.020
 F0O  plan-1  S1   0.020
 F0O  plan-1  CL2  0.020
 F0O  plan-1  H3   0.020
 F0O  plan-2  C1   0.020
 F0O  plan-2  C4   0.020
 F0O  plan-2  O11  0.020
 F0O  plan-2  O12  0.020
 F0O  plan-2  H1   0.020

