# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 07:08:38 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-methyl-4-phenyl-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(N)nc1c2ccccc2
#
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
 PTZ  PTZ  5-methyl-4-phenyl-1,3-thiazol-2-amine  ligand  23  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PTZ
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
 PTZ  S01   S  S2    0   0.165  15.3050   0.8602  21.9388
 PTZ  C02   C  CR5   0   0.257  14.7360  -0.0402  23.3160
 PTZ  N02   N  NH2   0  -0.821  15.4228  -1.1105  23.7860
 PTZ  N03   N  N     0  -0.451  13.6064   0.3742  23.7886
 PTZ  C04   C  CR5   0   0.329  13.1260   1.4529  23.0793
 PTZ  C05   C  CR5   0  -0.275  13.8877   1.8655  22.0284
 PTZ  C06   C  CH3   0  -0.737  13.6698   2.9339  21.0112
 PTZ  C11   C  CR6   0   0.052  11.8403   2.0339  23.4942
 PTZ  C12   C  CR16  0  -0.319  11.5973   3.4069  23.4260
 PTZ  C13   C  CR16  0  -0.238  10.3735   3.9315  23.8182
 PTZ  C14   C  CR16  0  -0.265   9.3739   3.0951  24.2949
 PTZ  C15   C  CR16  0  -0.239   9.6111   1.7287  24.3847
 PTZ  C16   C  CR16  0  -0.295  10.8328   1.2039  23.9931
 PTZ  HN02  H  HNH2  0   0.402  16.4079  -1.1697  23.5871
 PTZ  HN0A  H  HNH2  0   0.396  15.1761  -1.4091  24.7168
 PTZ  H06   H  HCH3  0   0.258  14.0465   2.6318  20.0339
 PTZ  H06A  H  HCH3  0   0.257  12.6080   3.1487  20.8994
 PTZ  H06B  H  HCH3  0   0.254  14.1699   3.8669  21.2785
 PTZ  H12   H  HCR6  0   0.260  12.3761   4.0796  23.0913
 PTZ  H13   H  HCR6  0   0.255  10.2070   4.9995  23.7608
 PTZ  H14   H  HCR6  0   0.254   8.4208   3.5047  24.6030
 PTZ  H15   H  HCR6  0   0.254   8.8406   1.0684  24.7616
 PTZ  H16   H  HCR6  0   0.247  11.0079   0.1385  24.0683

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
 PTZ  S01  C05   aromatic  1.740  0.020  1.740
 PTZ  S01  C02   aromatic  1.741  0.020  1.741
 PTZ  C02  N03   aromatic  1.293  0.020  1.293
 PTZ  C02  N02   single    1.356  0.020  1.356
 PTZ  N02  HN02  single    0.890  0.020  1.040
 PTZ  N02  HN0A  single    0.890  0.020  1.040
 PTZ  C04  N03   aromatic  1.377  0.020  1.377
 PTZ  C05  C04   aromatic  1.362  0.020  1.362
 PTZ  C04  C11   single    1.471  0.020  1.471
 PTZ  C06  C05   single    1.491  0.020  1.491
 PTZ  C06  H06   single    0.970  0.020  1.090
 PTZ  C06  H06A  single    0.970  0.020  1.090
 PTZ  C06  H06B  single    0.970  0.020  1.090
 PTZ  C11  C12   aromatic  1.396  0.020  1.396
 PTZ  C11  C16   aromatic  1.397  0.020  1.397
 PTZ  C12  C13   aromatic  1.388  0.020  1.388
 PTZ  C12  H12   single    0.930  0.020  1.080
 PTZ  C13  C14   aromatic  1.388  0.020  1.388
 PTZ  C13  H13   single    0.930  0.020  1.080
 PTZ  C15  C14   aromatic  1.390  0.020  1.390
 PTZ  C14  H14   single    0.930  0.020  1.080
 PTZ  C16  C15   aromatic  1.386  0.020  1.386
 PTZ  C15  H15   single    0.930  0.020  1.080
 PTZ  C16  H16   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
 PTZ  C05   S01  C02    89.53  3.000
 PTZ  N03   C02  N02   124.68  3.000
 PTZ  N02   C02  S01   121.13  3.000
 PTZ  N03   C02  S01   114.14  3.000
 PTZ  HN0A  N02  HN02  113.85  3.000
 PTZ  HN0A  N02  C02   115.46  3.000
 PTZ  HN02  N02  C02   118.27  3.000
 PTZ  C04   N03  C02   111.57  3.000
 PTZ  C11   C04  C05   125.94  3.000
 PTZ  C11   C04  N03   117.97  3.000
 PTZ  C05   C04  N03   116.07  3.000
 PTZ  C06   C05  C04   131.43  3.000
 PTZ  C06   C05  S01   119.86  3.000
 PTZ  C04   C05  S01   108.68  3.000
 PTZ  H06B  C06  H06A  107.65  3.000
 PTZ  H06B  C06  H06   107.34  3.000
 PTZ  H06A  C06  H06   107.43  3.000
 PTZ  H06B  C06  C05   112.23  3.000
 PTZ  H06A  C06  C05   110.72  3.000
 PTZ  H06   C06  C05   111.25  3.000
 PTZ  C16   C11  C12   118.43  3.000
 PTZ  C16   C11  C04   119.76  3.000
 PTZ  C12   C11  C04   121.80  3.000
 PTZ  H12   C12  C13   119.14  3.000
 PTZ  H12   C12  C11   120.08  3.000
 PTZ  C13   C12  C11   120.75  3.000
 PTZ  H13   C13  C14   120.14  3.000
 PTZ  H13   C13  C12   119.57  3.000
 PTZ  C14   C13  C12   120.29  3.000
 PTZ  H14   C14  C15   120.27  3.000
 PTZ  H14   C14  C13   120.27  3.000
 PTZ  C15   C14  C13   119.46  3.000
 PTZ  H15   C15  C16   119.66  3.000
 PTZ  H15   C15  C14   120.05  3.000
 PTZ  C16   C15  C14   120.29  3.000
 PTZ  H16   C16  C15   119.71  3.000
 PTZ  H16   C16  C11   119.53  3.000
 PTZ  C15   C16  C11   120.76  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
 PTZ  CONST_01  N03  C04  C05  S01    0.00   0.0  0
 PTZ  CONST_02  C11  C04  C05  S01  180.00   0.0  0
 PTZ  CONST_03  C04  N03  C02  S01    0.00   0.0  0
 PTZ  CONST_04  C04  C05  S01  C02    0.00   0.0  0
 PTZ  CONST_05  C05  C04  N03  C02    0.00   0.0  0
 PTZ  CONST_06  C11  C04  N03  C02  180.00   0.0  0
 PTZ  CONST_07  C05  S01  C02  N03    0.00   0.0  0
 PTZ  CONST_10  C13  C12  C11  C04  180.00   0.0  0
 PTZ  CONST_11  C15  C16  C11  C04  180.00   0.0  0
 PTZ  CONST_14  C14  C13  C12  C11    0.00   0.0  0
 PTZ  CONST_15  C14  C15  C16  C11    0.00   0.0  0
 PTZ  CONST_16  C15  C16  C11  C12    0.00   0.0  0
 PTZ  CONST_17  C15  C14  C13  C12    0.00   0.0  0
 PTZ  CONST_18  C16  C11  C12  C13    0.00   0.0  0
 PTZ  CONST_19  C16  C15  C14  C13    0.00   0.0  0
 PTZ  CONST_20  C06  C05  S01  C02  180.00   0.0  0
 PTZ  CONST_21  C05  S01  C02  N02  180.00   0.0  0
 PTZ  CONST_22  C04  N03  C02  N02  180.00   0.0  0
 PTZ  CONST_23  C06  C05  C04  N03  180.00   0.0  0
 PTZ  CONST_24  C11  C04  C05  C06    0.00   0.0  0
 PTZ  CONST_25  H12  C12  C11  C04    0.00   0.0  0
 PTZ  CONST_26  H16  C16  C11  C04    0.00   0.0  0
 PTZ  CONST_27  H13  C13  C12  C11  180.00   0.0  0
 PTZ  CONST_28  H15  C15  C16  C11  180.00   0.0  0
 PTZ  CONST_29  H14  C14  C13  C12  180.00   0.0  0
 PTZ  Var_01    H06  C06  C05  S01   34.23  30.0  2

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
 PTZ  plan-1  S01   0.020
 PTZ  plan-1  C02   0.020
 PTZ  plan-1  N02   0.020
 PTZ  plan-1  N03   0.020
 PTZ  plan-1  C04   0.020
 PTZ  plan-1  C05   0.020
 PTZ  plan-1  C06   0.020
 PTZ  plan-1  C11   0.020
 PTZ  plan-2  C04   0.020
 PTZ  plan-2  C11   0.020
 PTZ  plan-2  C12   0.020
 PTZ  plan-2  C13   0.020
 PTZ  plan-2  C14   0.020
 PTZ  plan-2  C15   0.020
 PTZ  plan-2  C16   0.020
 PTZ  plan-2  H12   0.020
 PTZ  plan-2  H13   0.020
 PTZ  plan-2  H14   0.020
 PTZ  plan-2  H15   0.020
 PTZ  plan-2  H16   0.020
 PTZ  plan-3  C02   0.020
 PTZ  plan-3  N02   0.020
 PTZ  plan-3  HN02  0.020
 PTZ  plan-3  HN0A  0.020

