# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:38:36 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-(4-methyl-1,3-thiazol-5-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1CCO
#
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
 TZE  TZE  2-(4-methyl-1,3-thiazol-5-yl)ethanol  ligand  18  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TZE
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
 TZE  C1    C  CR15  0  -0.228  -0.3767  -0.3919   2.3346
 TZE  N1    N  N     0  -0.376   0.8886  -0.3479   2.0804
 TZE  C2    C  CR5   0   0.301   1.1295   0.0378   0.7867
 TZE  C3    C  CR5   0  -0.259   0.0130   0.2983   0.0447
 TZE  S1    S  S2    0   0.206  -1.3869   0.0353   1.0173
 TZE  CM    C  CH3   0  -0.729   2.5402   0.1224   0.3057
 TZE  C1'   C  CH2   0  -0.538  -0.0982   0.6793  -1.3941
 TZE  C2'   C  CH2   0  -0.125  -0.3009  -0.5437  -2.2805
 TZE  OXT   O  OH1   0  -0.669  -0.3751  -0.1111  -3.6187
 TZE  H1    H  HCR5  0   0.297  -0.7940  -0.6658   3.2937
 TZE  H1M   H  HCH3  0   0.252   2.9368  -0.8676   0.0716
 TZE  H2M   H  HCH3  0   0.244   2.6284   0.7314  -0.5920
 TZE  H3M   H  HCH3  0   0.251   3.1813   0.5567   1.0724
 TZE  H11'  H  HCH2  0   0.262  -0.9232   1.3800  -1.5425
 TZE  H12'  H  HCH2  0   0.258   0.8135   1.1978  -1.6990
 TZE  H21'  H  HCH2  0   0.201   0.5327  -1.2398  -2.1217
 TZE  H22'  H  HCH2  0   0.196  -1.2159  -1.0649  -1.9711
 TZE  HXT   H  HOH1  0   0.456  -0.5204  -0.8804  -4.1766

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
 TZE  C1   N1    aromatic  1.291  0.020  1.291
 TZE  C1   S1    aromatic  1.714  0.020  1.714
 TZE  C1   H1    single    0.930  0.020  1.080
 TZE  N1   C2    aromatic  1.371  0.020  1.371
 TZE  C2   C3    aromatic  1.366  0.020  1.366
 TZE  C2   CM    single    1.493  0.020  1.493
 TZE  C3   S1    aromatic  1.725  0.020  1.725
 TZE  C3   C1'   single    1.493  0.020  1.493
 TZE  CM   H1M   single    0.970  0.020  1.090
 TZE  CM   H2M   single    0.970  0.020  1.090
 TZE  CM   H3M   single    0.970  0.020  1.090
 TZE  C1'  C2'   single    1.524  0.020  1.524
 TZE  C1'  H11'  single    0.970  0.020  1.090
 TZE  C1'  H12'  single    0.970  0.020  1.090
 TZE  C2'  OXT   single    1.408  0.020  1.408
 TZE  C2'  H21'  single    0.970  0.020  1.090
 TZE  C2'  H22'  single    0.970  0.020  1.090
 TZE  OXT  HXT   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
 TZE  H1    C1   S1    121.16  3.000
 TZE  H1    C1   N1    124.15  3.000
 TZE  S1    C1   N1    114.69  3.000
 TZE  C2    N1   C1    111.56  3.000
 TZE  CM    C2   C3    125.92  3.000
 TZE  CM    C2   N1    119.07  3.000
 TZE  C3    C2   N1    115.00  3.000
 TZE  C1'   C3   S1    121.47  3.000
 TZE  C1'   C3   C2    129.30  3.000
 TZE  S1    C3   C2    109.15  3.000
 TZE  C3    S1   C1     89.60  3.000
 TZE  H3M   CM   H2M   108.04  3.000
 TZE  H3M   CM   H1M   107.38  3.000
 TZE  H2M   CM   H1M   107.52  3.000
 TZE  H3M   CM   C2    110.60  3.000
 TZE  H2M   CM   C2    111.96  3.000
 TZE  H1M   CM   C2    111.16  3.000
 TZE  H12'  C1'  H11'  106.73  3.000
 TZE  H12'  C1'  C2'   109.25  3.000
 TZE  H11'  C1'  C2'   109.59  3.000
 TZE  H12'  C1'  C3    109.15  3.000
 TZE  H11'  C1'  C3    110.54  3.000
 TZE  C2'   C1'  C3    111.45  3.000
 TZE  H22'  C2'  H21'  106.94  3.000
 TZE  H22'  C2'  OXT   111.70  3.000
 TZE  H21'  C2'  OXT   111.85  3.000
 TZE  H22'  C2'  C1'   109.15  3.000
 TZE  H21'  C2'  C1'   108.90  3.000
 TZE  OXT   C2'  C1'   108.25  3.000
 TZE  HXT   OXT  C2'   108.27  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
 TZE  CONST_01  C3   C2   N1   C1     0.00   0.0  0
 TZE  CONST_02  C2   C3   S1   C1     0.00   0.0  0
 TZE  CONST_03  C3   S1   C1   N1     0.00   0.0  0
 TZE  CONST_04  S1   C3   C2   N1     0.00   0.0  0
 TZE  CONST_05  S1   C1   N1   C2     0.00   0.0  0
 TZE  CONST_06  CM   C2   N1   C1   180.00   0.0  0
 TZE  CONST_07  C1'  C3   S1   C1   180.00   0.0  0
 TZE  CONST_08  C1'  C3   C2   N1   180.00   0.0  0
 TZE  CONST_09  CM   C2   C3   S1   180.00   0.0  0
 TZE  CONST_10  H1   C1   N1   C2   180.00   0.0  0
 TZE  Var_01    C2'  C1'  C3   C2    93.19  30.0  2
 TZE  Var_02    H1M  CM   C2   N1    78.37  30.0  2
 TZE  Var_03    OXT  C2'  C1'  C3  -179.07  30.0  3

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
 TZE  plan-1  C1   0.020
 TZE  plan-1  N1   0.020
 TZE  plan-1  C2   0.020
 TZE  plan-1  C3   0.020
 TZE  plan-1  S1   0.020
 TZE  plan-1  CM   0.020
 TZE  plan-1  C1'  0.020
 TZE  plan-1  H1   0.020

