# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:21:09 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-[(2S)-butan-2-yl]-4,5-dihydro-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)C1=NCCS1
#
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
 ZBT  ZBT  2-[(2S)-butan-2-yl]-4,5-dihydro-1,3-thiazole  ligand  22  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZBT
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
 ZBT  S1   S  S2    0   0.004   1.4626  -1.1567   0.0825
 ZBT  C2   C  CR5   0   0.121   0.1862   0.0932   0.0650
 ZBT  N3   N  N     0  -0.361   0.5637   1.2905   0.1726
 ZBT  C4   C  CH2   0  -0.300   1.9915   1.4289   0.3671
 ZBT  C5   C  CH2   0  -0.590   2.7170   0.1471  -0.0708
 ZBT  C6   C  CH1   0  -0.297  -1.2394  -0.3629  -0.0505
 ZBT  C7   C  CH2   0  -0.405  -2.1889   0.8133  -0.2808
 ZBT  C8   C  CH3   0  -0.674  -3.6175   0.3810  -0.5848
 ZBT  C9   C  CH3   0  -0.665  -1.6147  -1.1878   1.1847
 ZBT  H4   H  HCH2  0   0.253   2.3668   2.2899  -0.1866
 ZBT  H5   H  HCH2  0   0.287   3.5725  -0.0798   0.5614
 ZBT  H6   H  HCH1  0   0.253  -1.2915  -1.0243  -0.9235
 ZBT  H7   H  HCH2  0   0.220  -2.1733   1.4683   0.5936
 ZBT  H7A  H  HCH2  0   0.229  -1.8119   1.4086  -1.1148
 ZBT  H8   H  HCH3  0   0.234  -4.2281   1.2427  -0.8560
 ZBT  H8A  H  HCH3  0   0.219  -3.6507  -0.3203  -1.4212
 ZBT  H8B  H  HCH3  0   0.224  -4.0982  -0.0989   0.2678
 ZBT  H9   H  HCH3  0   0.247  -2.6190  -1.5968   1.0846
 ZBT  H9A  H  HCH3  0   0.238  -0.9386  -2.0296   1.3359
 ZBT  H9B  H  HCH3  0   0.231  -1.5910  -0.5695   2.0841
 ZBT  H12  H  HCH2  0   0.250   2.1709   1.6290   1.4276
 ZBT  H13  H  HCH2  0   0.282   3.0520   0.2017  -1.1061

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
 ZBT  S1  C2   single  1.787  0.020  1.787
 ZBT  S1  C5   single  1.816  0.020  1.816
 ZBT  C2  N3   double  1.260  0.020  1.260
 ZBT  C2  C6   single  1.501  0.020  1.501
 ZBT  N3  C4   single  1.448  0.020  1.448
 ZBT  C4  C5   single  1.537  0.020  1.537
 ZBT  C4  H4   single  0.970  0.020  1.090
 ZBT  C5  H5   single  0.970  0.020  1.090
 ZBT  C6  C7   single  1.529  0.020  1.529
 ZBT  C6  C9   single  1.532  0.020  1.532
 ZBT  C6  H6   single  0.970  0.020  1.090
 ZBT  C7  C8   single  1.523  0.020  1.523
 ZBT  C7  H7   single  0.970  0.020  1.090
 ZBT  C7  H7A  single  0.970  0.020  1.090
 ZBT  C8  H8   single  0.970  0.020  1.090
 ZBT  C8  H8A  single  0.970  0.020  1.090
 ZBT  C8  H8B  single  0.970  0.020  1.090
 ZBT  C9  H9   single  0.970  0.020  1.090
 ZBT  C9  H9A  single  0.970  0.020  1.090
 ZBT  C9  H9B  single  0.970  0.020  1.090
 ZBT  C4  H12  single  0.970  0.020  1.090
 ZBT  C5  H13  single  0.970  0.020  1.090

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
 ZBT  C5   S1  C2    89.45  3.000
 ZBT  C6   C2  N3   125.43  3.000
 ZBT  C6   C2  S1   117.82  3.000
 ZBT  N3   C2  S1   116.74  3.000
 ZBT  C4   N3  C2   113.44  3.000
 ZBT  H12  C4  H4   106.94  3.000
 ZBT  H12  C4  C5   110.57  3.000
 ZBT  H4   C4  C5   110.58  3.000
 ZBT  H12  C4  N3   108.03  3.000
 ZBT  H4   C4  N3   110.29  3.000
 ZBT  C5   C4  N3   110.34  3.000
 ZBT  H13  C5  H5   108.72  3.000
 ZBT  H13  C5  C4   111.98  3.000
 ZBT  H5   C5  C4   112.32  3.000
 ZBT  H13  C5  S1   109.18  3.000
 ZBT  H5   C5  S1   110.15  3.000
 ZBT  C4   C5  S1   104.40  3.000
 ZBT  H6   C6  C9   107.79  3.000
 ZBT  H6   C6  C7   108.33  3.000
 ZBT  C9   C6  C7   112.55  3.000
 ZBT  H6   C6  C2   106.83  3.000
 ZBT  C9   C6  C2   109.53  3.000
 ZBT  C7   C6  C2   111.57  3.000
 ZBT  H7A  C7  H7   106.23  3.000
 ZBT  H7A  C7  C8   109.03  3.000
 ZBT  H7   C7  C8   110.07  3.000
 ZBT  H7A  C7  C6   108.67  3.000
 ZBT  H7   C7  C6   109.37  3.000
 ZBT  C8   C7  C6   113.22  3.000
 ZBT  H8B  C8  H8A  107.63  3.000
 ZBT  H8B  C8  H8   107.19  3.000
 ZBT  H8A  C8  H8   107.45  3.000
 ZBT  H8B  C8  C7   112.48  3.000
 ZBT  H8A  C8  C7   111.32  3.000
 ZBT  H8   C8  C7   110.53  3.000
 ZBT  H9B  C9  H9A  108.04  3.000
 ZBT  H9B  C9  H9   107.97  3.000
 ZBT  H9A  C9  H9   107.14  3.000
 ZBT  H9B  C9  C6   110.73  3.000
 ZBT  H9A  C9  C6   112.06  3.000
 ZBT  H9   C9  C6   110.74  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
 ZBT  Var_01  C4  C5  S1  C2    19.00  30.0  1
 ZBT  Var_02  C5  C4  N3  C2    18.90  30.0  1
 ZBT  Var_03  C6  C2  N3  C4   175.63  30.0  1
 ZBT  Var_04  H8  C8  C7  C6  -173.35  30.0  3

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
 ZBT  chir_01  C6  C2  C7  C9  positiv

