# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:56:08 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-[(2R)-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
 XBT  XBT  2-[(2R)-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_XBT
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
 XBT  S1   S  S2    0   0.009   1.4468  -1.0143   0.5421
 XBT  C2   C  CR5   0   0.117   0.1788   0.1455   0.0659
 XBT  N3   N  N     0  -0.361   0.5600   1.2898  -0.2987
 XBT  C4   C  CH2   0  -0.301   1.9936   1.4740  -0.2091
 XBT  C5   C  CH2   0  -0.591   2.7048   0.1135  -0.1241
 XBT  C6   C  CH1   0  -0.296  -1.2460  -0.3236   0.1211
 XBT  C7   C  CH2   0  -0.404  -2.2235   0.8465   0.2266
 XBT  C8   C  CH3   0  -0.674  -3.6657   0.4043   0.4371
 XBT  C9   C  CH3   0  -0.655  -1.5253  -1.2186  -1.0905
 XBT  H4   H  HCH2  0   0.253   2.3551   2.0398  -1.0686
 XBT  H5   H  HCH2  0   0.287   3.5708   0.1395   0.5335
 XBT  H6   H  HCH1  0   0.249  -1.3477  -0.9391   1.0231
 XBT  H7   H  HCH2  0   0.228  -1.9219   1.4835   1.0614
 XBT  H7A  H  HCH2  0   0.221  -2.1482   1.4647  -0.6711
 XBT  H8   H  HCH3  0   0.234  -4.3085   1.2662   0.6175
 XBT  H8A  H  HCH3  0   0.224  -4.0686  -0.1234  -0.4276
 XBT  H8B  H  HCH3  0   0.219  -3.7544  -0.2592   1.3001
 XBT  H9   H  HCH3  0   0.237  -0.7947  -2.0234  -1.1703
 XBT  H9A  H  HCH3  0   0.244  -2.5109  -1.6763  -1.0167
 XBT  H9B  H  HCH3  0   0.228  -1.4919  -0.6373  -2.0136
 XBT  H12  H  HCH2  0   0.250   2.2040   2.0776   0.6788
 XBT  H13  H  HCH2  0   0.282   3.0193  -0.2438  -1.1040

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
 XBT  S1  C2   single  1.783  0.020  1.783
 XBT  S1  C5   single  1.816  0.020  1.816
 XBT  C2  N3   double  1.260  0.020  1.260
 XBT  C2  C6   single  1.501  0.020  1.501
 XBT  N3  C4   single  1.448  0.020  1.448
 XBT  C4  C5   single  1.538  0.020  1.538
 XBT  C4  H4   single  0.970  0.020  1.090
 XBT  C5  H5   single  0.970  0.020  1.090
 XBT  C6  C7   single  1.528  0.020  1.528
 XBT  C6  C9   single  1.532  0.020  1.532
 XBT  C6  H6   single  0.970  0.020  1.090
 XBT  C7  C8   single  1.523  0.020  1.523
 XBT  C7  H7   single  0.970  0.020  1.090
 XBT  C7  H7A  single  0.970  0.020  1.090
 XBT  C8  H8   single  0.970  0.020  1.090
 XBT  C8  H8A  single  0.970  0.020  1.090
 XBT  C8  H8B  single  0.970  0.020  1.090
 XBT  C9  H9   single  0.970  0.020  1.090
 XBT  C9  H9A  single  0.970  0.020  1.090
 XBT  C9  H9B  single  0.970  0.020  1.090
 XBT  C4  H12  single  0.970  0.020  1.090
 XBT  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
 XBT  C5   S1  C2    89.47  3.000
 XBT  C6   C2  N3   125.56  3.000
 XBT  C6   C2  S1   117.51  3.000
 XBT  N3   C2  S1   116.93  3.000
 XBT  C4   N3  C2   113.40  3.000
 XBT  H12  C4  H4   106.84  3.000
 XBT  H12  C4  C5   110.75  3.000
 XBT  H4   C4  C5   110.44  3.000
 XBT  H12  C4  N3   108.11  3.000
 XBT  H4   C4  N3   110.20  3.000
 XBT  C5   C4  N3   110.41  3.000
 XBT  H13  C5  H5   108.78  3.000
 XBT  H13  C5  C4   111.96  3.000
 XBT  H5   C5  C4   112.37  3.000
 XBT  H13  C5  S1   109.04  3.000
 XBT  H5   C5  S1   110.16  3.000
 XBT  C4   C5  S1   104.44  3.000
 XBT  H6   C6  C9   107.80  3.000
 XBT  H6   C6  C7   108.27  3.000
 XBT  C9   C6  C7   112.66  3.000
 XBT  H6   C6  C2   107.08  3.000
 XBT  C9   C6  C2   109.06  3.000
 XBT  C7   C6  C2   111.74  3.000
 XBT  H7A  C7  H7   106.19  3.000
 XBT  H7A  C7  C8   110.07  3.000
 XBT  H7   C7  C8   108.98  3.000
 XBT  H7A  C7  C6   109.41  3.000
 XBT  H7   C7  C6   108.82  3.000
 XBT  C8   C7  C6   113.14  3.000
 XBT  H8B  C8  H8A  107.62  3.000
 XBT  H8B  C8  H8   107.56  3.000
 XBT  H8A  C8  H8   107.22  3.000
 XBT  H8B  C8  C7   111.25  3.000
 XBT  H8A  C8  C7   112.38  3.000
 XBT  H8   C8  C7   110.59  3.000
 XBT  H9B  C9  H9A  107.98  3.000
 XBT  H9B  C9  H9   108.11  3.000
 XBT  H9A  C9  H9   107.53  3.000
 XBT  H9B  C9  C6   110.62  3.000
 XBT  H9A  C9  C6   110.91  3.000
 XBT  H9   C9  C6   111.54  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
 XBT  Var_01  C4  C5  S1  C2   18.76  30.0  1
 XBT  Var_02  C5  C4  N3  C2   17.98  30.0  1
 XBT  Var_03  C6  C2  N3  C4  178.12  30.0  1
 XBT  Var_04  H8  C8  C7  C6  173.68  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
 XBT  chir_01  C6  C2  C7  C9  negativ

