# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:05:11 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (4~{R})-4-(2-azanyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3
#
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
 8G5  8G5  (4~{R})-4-(2-azanyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one  ligand  33  17  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8G5
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
 8G5  C4   C  CH2   0  -0.622  -0.7930  -2.1984   0.0469
 8G5  C5   C  CR5   0   0.551  -2.2634  -1.9080   0.1767
 8G5  C6   C  CR5   0   0.223  -1.2589   0.1298  -0.2410
 8G5  N1   N  NH2   0  -0.817   3.7693   1.4578  -1.5340
 8G5  C7   C  CH2   0  -0.436  -0.8756   0.7920   1.0793
 8G5  C8   C  CH2   0  -0.432  -1.8993   1.8326   1.5223
 8G5  C9   C  CH2   0  -0.435  -2.1150   2.8828   0.4384
 8G5  C10  C  CH2   0  -0.438  -2.5284   2.2345  -0.8782
 8G5  C11  C  CH2   0  -0.442  -1.5284   1.1690  -1.3171
 8G5  O    O  O     0  -0.436  -3.1553  -2.6728   0.4306
 8G5  O1   O  O     0  -0.453  -2.4899  -0.6145  -0.0301
 8G5  C3   C  CR15  0  -0.339  -0.2684  -0.9753  -0.6863
 8G5  C1   C  CR5   0   0.392   1.1728  -0.6485  -0.4801
 8G5  N    N  N     0  -0.441   1.7143   0.3749  -1.2177
 8G5  C2   C  CR5   0   0.266   2.9659   0.5545  -0.9285
 8G5  S    S  S2    0   0.163   3.5880  -0.5400   0.2772
 8G5  C    C  CR15  0  -0.597   2.0203  -1.2674   0.3750
 8G5  H4   H  HCH2  0   0.289  -0.3787  -2.3038   1.0544
 8G5  H5   H  HCH2  0   0.303  -0.6197  -3.1391  -0.4731
 8G5  H3   H  HNH2  0   0.401   3.2998   2.1983  -2.0310
 8G5  H2   H  HNH2  0   0.405   4.6118   1.7458  -1.0652
 8G5  H7   H  HCH2  0   0.243  -0.7318   0.0363   1.8580
 8G5  H6   H  HCH2  0   0.240   0.0941   1.2792   0.9449
 8G5  H8   H  HCH2  0   0.221  -2.8502   1.3484   1.7627
 8G5  H9   H  HCH2  0   0.234  -1.5534   2.3036   2.4449
 8G5  H11  H  HCH2  0   0.232  -2.8695   3.6062   0.7557
 8G5  H10  H  HCH2  0   0.212  -1.1867   3.4459   0.2917
 8G5  H13  H  HCH2  0   0.219  -3.5232   1.7912  -0.7735
 8G5  H12  H  HCH2  0   0.233  -2.6129   2.9901  -1.6626
 8G5  H14  H  HCH2  0   0.244  -0.5700   1.6337  -1.5637
 8G5  H15  H  HCH2  0   0.240  -1.8725   0.6686  -2.2267
 8G5  H    H  HCR5  0   0.283  -0.4193  -1.1302  -1.7614
 8G5  H1   H  HCR5  0   0.294   1.8390  -2.0882   1.0497

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
 8G5  C9   C10  single    1.525  0.020  1.525
 8G5  C9   C8   single    1.525  0.020  1.525
 8G5  C10  C11  single    1.526  0.020  1.526
 8G5  C11  C6   single    1.520  0.020  1.520
 8G5  C8   C7   single    1.525  0.020  1.525
 8G5  C7   C6   single    1.526  0.020  1.526
 8G5  C6   C3   single    1.549  0.020  1.549
 8G5  C6   O1   single    1.454  0.020  1.454
 8G5  C3   C4   single    1.519  0.020  1.519
 8G5  C3   C1   single    1.492  0.020  1.492
 8G5  C    C1   aromatic  1.354  0.020  1.354
 8G5  C    S    aromatic  1.731  0.020  1.731
 8G5  O1   C5   single    1.329  0.020  1.329
 8G5  C4   C5   single    1.504  0.020  1.504
 8G5  C1   N    aromatic  1.373  0.020  1.373
 8G5  C5   O    double    1.202  0.020  1.202
 8G5  S    C2   aromatic  1.743  0.020  1.743
 8G5  N    C2   aromatic  1.297  0.020  1.297
 8G5  C2   N1   single    1.352  0.020  1.352
 8G5  C4   H4   single    0.970  0.020  1.090
 8G5  C4   H5   single    0.970  0.020  1.090
 8G5  N1   H3   single    0.890  0.020  1.040
 8G5  N1   H2   single    0.890  0.020  1.040
 8G5  C7   H7   single    0.970  0.020  1.090
 8G5  C7   H6   single    0.970  0.020  1.090
 8G5  C8   H8   single    0.970  0.020  1.090
 8G5  C8   H9   single    0.970  0.020  1.090
 8G5  C9   H11  single    0.970  0.020  1.090
 8G5  C9   H10  single    0.970  0.020  1.090
 8G5  C10  H13  single    0.970  0.020  1.090
 8G5  C10  H12  single    0.970  0.020  1.090
 8G5  C11  H14  single    0.970  0.020  1.090
 8G5  C11  H15  single    0.970  0.020  1.090
 8G5  C3   H    single    0.970  0.020  1.090
 8G5  C    H1   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
 8G5  H5   C4   H4   107.22  3.000
 8G5  H5   C4   C3   114.21  3.000
 8G5  H4   C4   C3   113.02  3.000
 8G5  H5   C4   C5   111.32  3.000
 8G5  H4   C4   C5   108.01  3.000
 8G5  C3   C4   C5   102.93  3.000
 8G5  O1   C5   O    121.70  3.000
 8G5  O    C5   C4   128.36  3.000
 8G5  O1   C5   C4   109.93  3.000
 8G5  C3   C6   O1   102.58  3.000
 8G5  O1   C6   C11  107.61  3.000
 8G5  C3   C6   C11  113.42  3.000
 8G5  O1   C6   C7   108.02  3.000
 8G5  C3   C6   C7   113.42  3.000
 8G5  C11  C6   C7   111.13  3.000
 8G5  H2   N1   H3   114.17  3.000
 8G5  H2   N1   C2   118.69  3.000
 8G5  H3   N1   C2   115.78  3.000
 8G5  H6   C7   H7   106.17  3.000
 8G5  H6   C7   C8   109.07  3.000
 8G5  H7   C7   C8   110.64  3.000
 8G5  H6   C7   C6   108.04  3.000
 8G5  H7   C7   C6   110.43  3.000
 8G5  C8   C7   C6   112.25  3.000
 8G5  H9   C8   H8   106.30  3.000
 8G5  H9   C8   C9   110.39  3.000
 8G5  H8   C8   C9   109.77  3.000
 8G5  H9   C8   C7   109.09  3.000
 8G5  H8   C8   C7   110.19  3.000
 8G5  C9   C8   C7   111.00  3.000
 8G5  H10  C9   H11  106.49  3.000
 8G5  H10  C9   C10  109.43  3.000
 8G5  H11  C9   C10  110.19  3.000
 8G5  H10  C9   C8   109.23  3.000
 8G5  H11  C9   C8   110.33  3.000
 8G5  C10  C9   C8   111.06  3.000
 8G5  H12  C10  H13  106.18  3.000
 8G5  H12  C10  C11  109.10  3.000
 8G5  H13  C10  C11  109.91  3.000
 8G5  H12  C10  C9   110.30  3.000
 8G5  H13  C10  C9   109.64  3.000
 8G5  C11  C10  C9   111.57  3.000
 8G5  H15  C11  H14  106.42  3.000
 8G5  H15  C11  C10  110.65  3.000
 8G5  H14  C11  C10  110.03  3.000
 8G5  H15  C11  C6   109.37  3.000
 8G5  H14  C11  C6   107.15  3.000
 8G5  C10  C11  C6   112.95  3.000
 8G5  C6   O1   C5   112.11  3.000
 8G5  H    C3   C1   107.42  3.000
 8G5  H    C3   C6   107.13  3.000
 8G5  C1   C3   C6   114.93  3.000
 8G5  H    C3   C4   108.18  3.000
 8G5  C1   C3   C4   116.30  3.000
 8G5  C6   C3   C4   102.40  3.000
 8G5  C    C1   N    115.67  3.000
 8G5  N    C1   C3   118.03  3.000
 8G5  C    C1   C3   126.29  3.000
 8G5  C2   N    C1   111.35  3.000
 8G5  S    C2   N    114.31  3.000
 8G5  N    C2   N1   124.48  3.000
 8G5  S    C2   N1   121.14  3.000
 8G5  C    S    C2    88.84  3.000
 8G5  H1   C    S    120.51  3.000
 8G5  H1   C    C1   129.66  3.000
 8G5  S    C    C1   109.83  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
 8G5  CONST_01  C2   S    C    C1    0.00   0.0  0
 8G5  CONST_02  S    C2   N    C1    0.00   0.0  0
 8G5  CONST_03  S    C    C1   N     0.00   0.0  0
 8G5  CONST_04  C    S    C2   N     0.00   0.0  0
 8G5  CONST_05  C    C1   N    C2    0.00   0.0  0
 8G5  CONST_06  S    C    C1   C3  180.00   0.0  0
 8G5  CONST_07  C2   N    C1   C3  180.00   0.0  0
 8G5  CONST_08  C    S    C2   N1  180.00   0.0  0
 8G5  CONST_09  C1   N    C2   N1  180.00   0.0  0
 8G5  CONST_10  H1   C    C1   C3    0.00   0.0  0
 8G5  Var_01    C11  C6   O1   C5  141.56  30.0  3
 8G5  Var_02    C9   C10  C11  C6   53.27  30.0  1
 8G5  Var_03    C9   C8   C7   C6  -55.65  30.0  1
 8G5  Var_04    C10  C9   C8   C7   55.96  30.0  1
 8G5  Var_05    C10  C11  C6   C7  -52.08  30.0  1
 8G5  Var_06    C11  C10  C9   C8  -54.71  30.0  1
 8G5  Var_07    C3   C4   C5   O1  -17.11  30.0  1
 8G5  Var_08    O    C5   O1   C6  176.56  30.0  1

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
 8G5  chir_01  C3  C6  C4  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
 8G5  plan-1  N1  0.020
 8G5  plan-1  C3  0.020
 8G5  plan-1  C1  0.020
 8G5  plan-1  N   0.020
 8G5  plan-1  C2  0.020
 8G5  plan-1  S   0.020
 8G5  plan-1  C   0.020
 8G5  plan-1  H1  0.020
 8G5  plan-2  N1  0.020
 8G5  plan-2  C2  0.020
 8G5  plan-2  H3  0.020
 8G5  plan-2  H2  0.020
 8G5  plan-3  C4  0.020
 8G5  plan-3  C5  0.020
 8G5  plan-3  O   0.020
 8G5  plan-3  O1  0.020

