# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 11:29:46 2022
#   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  10  9  .  2022-03-18  2022-03-18
;
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  -0.027  -5.1337   0.3031  73.3377
 F0O  C2   C   CR5    0   0.013  -3.5130   1.1001  74.5408
 F0O  C1   C   C      0   0.404  -4.7744   1.0730  70.8691
 F0O  C4   C   CR5    0  -0.370  -4.4706   0.9474  72.3416
 F0O  N1   N   N      0  -0.344  -4.5864   0.3923  74.5875
 F0O  O11  O   O      0  -0.586  -3.9637   1.7657  70.2286
 F0O  O12  O   OC    -1  -0.569  -5.7881   0.4781  70.4730
 F0O  S1   S   S2     0   0.275  -3.0759   1.7153  72.9994
 F0O  CL2  CL  CL     0  -0.069  -2.5543   1.4257  75.9182
 F0O  H3   H   HCR5   0   0.273  -6.0460  -0.2589  73.1981

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   deloc     1.244  0.020  1.244
 F0O  O12  C1   deloc     1.240  0.020  1.240
 F0O  C1   C4   single    1.509  0.020  1.509
 F0O  C4   S1   aromatic  1.723  0.020  1.723
 F0O  C4   C3   aromatic  1.359  0.020  1.359
 F0O  S1   C2   aromatic  1.716  0.020  1.716
 F0O  C3   N1   aromatic  1.367  0.020  1.367
 F0O  N1   C2   aromatic  1.287  0.020  1.287
 F0O  C2   CL2  single    1.709  0.020  1.709
 F0O  C3   H3   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
 F0O  H3   C3  N1   119.34  3.000
 F0O  H3   C3  C4   124.31  3.000
 F0O  N1   C3  C4   116.34  3.000
 F0O  CL2  C2  S1   120.84  3.000
 F0O  CL2  C2  N1   122.92  3.000
 F0O  S1   C2  N1   116.25  3.000
 F0O  O12  C1  O11  129.45  3.000
 F0O  O12  C1  C4   115.86  3.000
 F0O  O11  C1  C4   114.69  3.000
 F0O  S1   C4  C1   119.91  3.000
 F0O  S1   C4  C3   109.05  3.000
 F0O  C1   C4  C3   131.04  3.000
 F0O  C2   N1  C3   109.68  3.000
 F0O  C4   S1  C2    88.68  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  Var_01    O11  C1  C4  C3  178.70  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

