# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:56:42 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-[(1R)-1-methylpropyl]-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)c1sccn1
#
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
 TZL  TZL  2-[(1R)-1-methylpropyl]-1,3-thiazole  ligand  20  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 PERFECT
;

data_comp_TZL
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
 TZL  S1   S  S2    0   0.218   1.1528   0.0264  -1.4054
 TZL  C2   C  CR5   0   0.080  -0.0806  -0.1114  -0.2024
 TZL  N3   N  N     0  -0.384  -1.2811   0.0171  -0.6708
 TZL  C4   C  CR15  0  -0.029  -1.2731   0.2334  -2.0187
 TZL  C5   C  CR15  0  -0.511  -0.0482   0.2722  -2.6023
 TZL  C6   C  CH1   0  -0.306   0.2526  -0.3460   1.2404
 TZL  C7   C  CH2   0  -0.403  -0.1870   0.8647   2.0759
 TZL  C8   C  CH3   0  -0.673   0.2040   0.7647   3.5437
 TZL  C9   C  CH3   0  -0.650  -0.3723  -1.6571   1.7176
 TZL  H4   H  HCR5  0   0.268  -2.2081   0.3594  -2.5462
 TZL  H5   H  HCR5  0   0.304   0.1971   0.4256  -3.6408
 TZL  H6   H  HCH1  0   0.247   1.3404  -0.4356   1.3282
 TZL  H71  H  HCH2  0   0.225  -1.2695   0.9864   1.9841
 TZL  H72  H  HCH2  0   0.230   0.2616   1.7643   1.6459
 TZL  H81  H  HCH3  0   0.235  -0.0417   1.6875   4.0697
 TZL  H82  H  HCH3  0   0.226  -0.3166  -0.0468   4.0522
 TZL  H83  H  HCH3  0   0.220   1.2765   0.5948   3.6572
 TZL  H91  H  HCH3  0   0.227  -1.4610  -1.6081   1.6775
 TZL  H92  H  HCH3  0   0.237  -0.0477  -2.4935   1.0980
 TZL  H93  H  HCH3  0   0.239  -0.0791  -1.8753   2.7437

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
 TZL  S1  C2   aromatic  1.728  0.020  1.728
 TZL  S1  C5   aromatic  1.713  0.020  1.713
 TZL  C2  N3   aromatic  1.295  0.020  1.295
 TZL  C2  C6   single    1.499  0.020  1.499
 TZL  N3  C4   aromatic  1.365  0.020  1.365
 TZL  C4  C5   aromatic  1.357  0.020  1.357
 TZL  C4  H4   single    0.930  0.020  1.080
 TZL  C5  H5   single    0.930  0.020  1.080
 TZL  C6  C7   single    1.535  0.020  1.535
 TZL  C6  C9   single    1.529  0.020  1.529
 TZL  C6  H6   single    0.970  0.020  1.090
 TZL  C7  C8   single    1.522  0.020  1.522
 TZL  C7  H71  single    0.970  0.020  1.090
 TZL  C7  H72  single    0.970  0.020  1.090
 TZL  C8  H81  single    0.970  0.020  1.090
 TZL  C8  H82  single    0.970  0.020  1.090
 TZL  C8  H83  single    0.970  0.020  1.090
 TZL  C9  H91  single    0.970  0.020  1.090
 TZL  C9  H92  single    0.970  0.020  1.090
 TZL  C9  H93  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
 TZL  C5   S1  C2    89.85  3.000
 TZL  C6   C2  N3   124.72  3.000
 TZL  C6   C2  S1   121.58  3.000
 TZL  N3   C2  S1   113.69  3.000
 TZL  C4   N3  C2   111.56  3.000
 TZL  H4   C4  C5   124.57  3.000
 TZL  H4   C4  N3   119.69  3.000
 TZL  C5   C4  N3   115.74  3.000
 TZL  H5   C5  C4   128.58  3.000
 TZL  H5   C5  S1   122.27  3.000
 TZL  C4   C5  S1   109.15  3.000
 TZL  H6   C6  C9   108.11  3.000
 TZL  H6   C6  C7   107.78  3.000
 TZL  C9   C6  C7   112.92  3.000
 TZL  H6   C6  C2   108.10  3.000
 TZL  C9   C6  C2   110.10  3.000
 TZL  C7   C6  C2   109.67  3.000
 TZL  H72  C7  H71  106.36  3.000
 TZL  H72  C7  C8   109.14  3.000
 TZL  H71  C7  C8   110.03  3.000
 TZL  H72  C7  C6   108.51  3.000
 TZL  H71  C7  C6   109.01  3.000
 TZL  C8   C7  C6   113.54  3.000
 TZL  H83  C8  H82  107.75  3.000
 TZL  H83  C8  H81  107.63  3.000
 TZL  H82  C8  H81  107.30  3.000
 TZL  H83  C8  C7   111.27  3.000
 TZL  H82  C8  C7   112.09  3.000
 TZL  H81  C8  C7   110.59  3.000
 TZL  H93  C9  H92  107.55  3.000
 TZL  H93  C9  H91  108.20  3.000
 TZL  H92  C9  H91  108.11  3.000
 TZL  H93  C9  C6   110.84  3.000
 TZL  H92  C9  C6   111.03  3.000
 TZL  H91  C9  C6   110.98  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
 TZL  CONST_01  C4   N3  C2  S1    0.00   0.0  0
 TZL  CONST_02  N3   C4  C5  S1    0.00   0.0  0
 TZL  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 TZL  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 TZL  CONST_05  C5   S1  C2  N3    0.00   0.0  0
 TZL  CONST_06  C6   C2  N3  C4  180.00   0.0  0
 TZL  CONST_07  C6   C2  S1  C5  180.00   0.0  0
 TZL  CONST_08  H4   C4  C5  S1  180.00   0.0  0
 TZL  CONST_09  H5   C5  S1  C2  180.00   0.0  0
 TZL  Var_01    H81  C8  C7  C6  174.39  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
 TZL  chir_01  C6  C2  C7  C9  negativ

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
 TZL  plan-1  S1  0.020
 TZL  plan-1  C2  0.020
 TZL  plan-1  N3  0.020
 TZL  plan-1  C4  0.020
 TZL  plan-1  C5  0.020
 TZL  plan-1  C6  0.020
 TZL  plan-1  H4  0.020
 TZL  plan-1  H5  0.020

