# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:14:39 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CSC(=N1)c2csc(n2)c3ccccc3O
#
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
 6XR  6XR  '(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  29  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6XR
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
 6XR  C3    C  CH2    0  -0.580  -3.7215   1.6385   0.6193
 6XR  C5    C  CR5    0   0.005  -1.8418  -0.0009   0.4445
 6XR  C1    C  C      0   0.421  -4.7623  -0.1807  -0.8590
 6XR  C2    C  CR15   0  -0.265  -4.0880   0.1491   0.5100
 6XR  C12   C  CR6    0  -0.036   2.9743   0.2267  -0.0292
 6XR  C13   C  CR16   0  -0.283   3.0034   1.6076  -0.2524
 6XR  S4    S  S2     0   0.020  -1.9967   1.7224   0.0506
 6XR  N6    N  N      0  -0.339  -2.8950  -0.6426   0.7095
 6XR  C7    C  CR5    0   0.382  -0.5019  -0.5797   0.4237
 6XR  C8    C  CR15   0  -0.547  -0.2029  -1.8951   0.6185
 6XR  S9    S  S2     0   0.290   1.4805  -2.1264   0.5049
 6XR  C10   C  CR5    0   0.044   1.6874  -0.4269   0.1934
 6XR  N11   N  N      0  -0.423   0.5643   0.2268   0.1845
 6XR  C14   C  CR16   0  -0.264   4.1933   2.2775  -0.4610
 6XR  C15   C  CR16   0  -0.244   5.3901   1.5683  -0.4514
 6XR  C16   C  CR16   0  -0.369   5.3891   0.2022  -0.2337
 6XR  C17   C  CR6    0   0.325   4.1888  -0.4715  -0.0227
 6XR  O18   O  OH1    0  -0.629   4.1422  -1.7955   0.1936
 6XR  O19   O  O      0  -0.585  -4.2857  -1.1074  -1.5296
 6XR  O20   O  OC    -1  -0.609  -5.7470   0.5313  -1.1319
 6XR  H3    H  HCH2   0   0.280  -4.3594   2.2657   0.0024
 6XR  H31   H  HCH2   0   0.281  -3.7655   1.9987   1.6477
 6XR  H2    H  HCR5   0   0.257  -4.8169  -0.0922   1.2902
 6XR  H13   H  HCR6   0   0.265   2.0692   2.1528  -0.2583
 6XR  H81   H  HCR5   0   0.309  -0.8813  -2.7106   0.8132
 6XR  H14   H  HCR6   0   0.260   4.1903   3.3458  -0.6280
 6XR  H15   H  HCR6   0   0.268   6.3295   2.0798  -0.6147
 6XR  H16   H  HCR6   0   0.278   6.3216  -0.3503  -0.2249
 6XR  HO18  H  HOH1   0   0.488   5.0277  -2.1787   0.2077

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
 6XR  C16  C15   aromatic  1.383  0.020  1.383
 6XR  C16  C17   aromatic  1.392  0.020  1.392
 6XR  O18  C17   single    1.342  0.020  1.342
 6XR  C15  C14   aromatic  1.391  0.020  1.391
 6XR  C17  C12   aromatic  1.401  0.020  1.401
 6XR  C14  C13   aromatic  1.381  0.020  1.381
 6XR  C12  C13   aromatic  1.399  0.020  1.399
 6XR  C12  C10   single    1.460  0.020  1.460
 6XR  S4   C3    single    1.818  0.020  1.818
 6XR  S4   C5    single    1.775  0.020  1.775
 6XR  N11  C10   aromatic  1.300  0.020  1.300
 6XR  N11  C7    aromatic  1.358  0.020  1.358
 6XR  C3   C2    single    1.538  0.020  1.538
 6XR  C10  S9    aromatic  1.740  0.020  1.740
 6XR  C5   C7    single    1.460  0.020  1.460
 6XR  C5   N6    double    1.261  0.020  1.261
 6XR  C7   C8    aromatic  1.363  0.020  1.363
 6XR  C2   N6    single    1.446  0.020  1.446
 6XR  C2   C1    single    1.561  0.020  1.561
 6XR  S9   C8    aromatic  1.703  0.020  1.703
 6XR  O19  C1    deloc     1.239  0.020  1.239
 6XR  C1   O20   deloc     1.245  0.020  1.245
 6XR  C3   H3    single    0.970  0.020  1.090
 6XR  C3   H31   single    0.970  0.020  1.090
 6XR  C2   H2    single    0.970  0.020  1.090
 6XR  C13  H13   single    0.930  0.020  1.080
 6XR  C8   H81   single    0.930  0.020  1.080
 6XR  C14  H14   single    0.930  0.020  1.080
 6XR  C15  H15   single    0.930  0.020  1.080
 6XR  C16  H16   single    0.930  0.020  1.080
 6XR  O18  HO18  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
 6XR  H31   C3   H3   108.73  3.000
 6XR  H31   C3   S4   108.55  3.000
 6XR  H3    C3   S4   110.66  3.000
 6XR  H31   C3   C2   112.17  3.000
 6XR  H3    C3   C2   112.25  3.000
 6XR  S4    C3   C2   104.39  3.000
 6XR  C7    C5   N6   124.59  3.000
 6XR  N6    C5   S4   117.89  3.000
 6XR  C7    C5   S4   117.52  3.000
 6XR  O20   C1   O19  127.81  3.000
 6XR  O20   C1   C2   114.38  3.000
 6XR  O19   C1   C2   117.80  3.000
 6XR  H2    C2   N6   109.29  3.000
 6XR  H2    C2   C1   106.91  3.000
 6XR  N6    C2   C1   111.20  3.000
 6XR  H2    C2   C3   108.76  3.000
 6XR  C1    C2   C3   111.71  3.000
 6XR  N6    C2   C3   108.90  3.000
 6XR  C17   C12  C10  122.70  3.000
 6XR  C10   C12  C13  118.97  3.000
 6XR  C17   C12  C13  118.33  3.000
 6XR  H13   C13  C14  119.92  3.000
 6XR  H13   C13  C12  118.71  3.000
 6XR  C14   C13  C12  121.37  3.000
 6XR  C5    S4   C3    88.20  3.000
 6XR  C2    N6   C5   112.42  3.000
 6XR  N11   C7   C8   115.22  3.000
 6XR  C8    C7   C5   125.59  3.000
 6XR  N11   C7   C5   119.19  3.000
 6XR  H81   C8   S9   122.08  3.000
 6XR  H81   C8   C7   128.14  3.000
 6XR  S9    C8   C7   109.78  3.000
 6XR  C10   S9   C8    89.82  3.000
 6XR  N11   C10  S9   112.94  3.000
 6XR  S9    C10  C12  124.69  3.000
 6XR  N11   C10  C12  122.37  3.000
 6XR  C10   N11  C7   112.25  3.000
 6XR  H14   C14  C15  120.47  3.000
 6XR  H14   C14  C13  120.01  3.000
 6XR  C15   C14  C13  119.52  3.000
 6XR  H15   C15  C16  119.43  3.000
 6XR  H15   C15  C14  120.32  3.000
 6XR  C16   C15  C14  120.26  3.000
 6XR  H16   C16  C17  119.59  3.000
 6XR  H16   C16  C15  120.27  3.000
 6XR  C17   C16  C15  120.15  3.000
 6XR  O18   C17  C16  122.11  3.000
 6XR  O18   C17  C12  117.53  3.000
 6XR  C16   C17  C12  120.36  3.000
 6XR  HO18  O18  C17  111.23  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
 6XR  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 6XR  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 6XR  CONST_03  C7   N11  C10  C12   180.00   0.0  0
 6XR  CONST_04  C8   S9   C10  C12   180.00   0.0  0
 6XR  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 6XR  CONST_06  C16  C17  C12  C13     0.00   0.0  0
 6XR  CONST_07  N11  C10  C12  C13     0.00   0.0  0
 6XR  CONST_08  S9   C10  C12  C13   180.00   0.0  0
 6XR  CONST_09  S9   C10  N11  C7      0.00   0.0  0
 6XR  CONST_10  C10  S9   C8   C7      0.00   0.0  0
 6XR  CONST_11  C10  N11  C7   C8      0.00   0.0  0
 6XR  CONST_12  N11  C10  S9   C8      0.00   0.0  0
 6XR  CONST_13  C17  C12  C10  S9      0.00   0.0  0
 6XR  CONST_14  N11  C7   C8   S9      0.00   0.0  0
 6XR  CONST_15  C16  C17  C12  C10   180.00   0.0  0
 6XR  CONST_16  C14  C13  C12  C10   180.00   0.0  0
 6XR  CONST_17  C17  C12  C10  N11   180.00   0.0  0
 6XR  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 6XR  CONST_19  C17  C12  C13  C14     0.00   0.0  0
 6XR  CONST_20  C10  N11  C7   C5    180.00   0.0  0
 6XR  CONST_21  S9   C8   C7   C5    180.00   0.0  0
 6XR  CONST_22  O18  C17  C12  C13   180.00   0.0  0
 6XR  CONST_23  O18  C17  C12  C10     0.00   0.0  0
 6XR  CONST_24  O18  C17  C16  C15   180.00   0.0  0
 6XR  CONST_25  H81  C8   C7   C5      0.00   0.0  0
 6XR  CONST_26  H16  C16  C17  C12   180.00   0.0  0
 6XR  CONST_27  H14  C14  C13  C12   180.00   0.0  0
 6XR  CONST_28  H15  C15  C14  C13   180.00   0.0  0
 6XR  CONST_29  H13  C13  C12  C10     0.00   0.0  0
 6XR  Var_01    C7   C5   S4   C3   -169.48  30.0  1
 6XR  Var_02    C2   C3   S4   C5    -22.22  30.0  1
 6XR  Var_03    S4   C5   N6   C2      5.73  30.0  1
 6XR  Var_04    N11  C7   C5   S4      3.77  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6XR  chir_01  C2  C3  N6  C1  positiv

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
 6XR  plan-1  C5   0.020
 6XR  plan-1  C12  0.020
 6XR  plan-1  C7   0.020
 6XR  plan-1  C8   0.020
 6XR  plan-1  S9   0.020
 6XR  plan-1  C10  0.020
 6XR  plan-1  N11  0.020
 6XR  plan-1  H81  0.020
 6XR  plan-2  C12  0.020
 6XR  plan-2  C13  0.020
 6XR  plan-2  C10  0.020
 6XR  plan-2  C14  0.020
 6XR  plan-2  C15  0.020
 6XR  plan-2  C16  0.020
 6XR  plan-2  C17  0.020
 6XR  plan-2  O18  0.020
 6XR  plan-2  H13  0.020
 6XR  plan-2  H14  0.020
 6XR  plan-2  H15  0.020
 6XR  plan-2  H16  0.020
 6XR  plan-3  C1   0.020
 6XR  plan-3  C2   0.020
 6XR  plan-3  O19  0.020
 6XR  plan-3  O20  0.020

