# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:43:12 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1sc(Nc2ccccc2)nc1C
#
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
 P4T  P4T  1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone  ligand  28  16  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P4T
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
 P4T  N7    N  N     0  -0.472  41.7948  69.7139  64.6502
 P4T  C8    C  CR5   0   0.332  40.5184  69.9895  64.7078
 P4T  N9    N  NH1   0  -0.758  39.5636  69.1825  65.2083
 P4T  C5    C  CR5   0   0.409  42.5016  70.7253  64.0861
 P4T  C4    C  CR5   0  -0.415  41.7572  71.8146  63.6991
 P4T  C3    C  C     0   0.377  42.0723  73.0869  63.0795
 P4T  C6    C  CH3   0  -0.760  43.9778  70.5470  63.9500
 P4T  C10   C  CR6   0   0.360  39.6772  67.9138  65.7824
 P4T  C16   C  CR16  0  -0.349  38.4811  67.2947  66.1596
 P4T  C15   C  CR16  0  -0.244  38.4920  66.0419  66.7459
 P4T  C14   C  CR16  0  -0.272  39.6930  65.3791  66.9685
 P4T  C13   C  CR16  0  -0.245  40.8776  65.9934  66.5916
 P4T  C12   C  CR16  0  -0.311  40.8853  67.2511  66.0019
 P4T  S4    S  S2    0   0.214  40.0765  71.5383  64.0682
 P4T  C2    C  CH3   0  -0.797  43.4981  73.4016  62.7276
 P4T  O8    O  O     0  -0.432  41.1670  73.8746  62.8497
 P4T  H9    H  HNH1  0   0.426  38.6195  69.5350  65.1609
 P4T  H6C1  H  HCH3  0   0.261  44.3041  70.6393  62.9142
 P4T  H6C2  H  HCH3  0   0.262  44.5273  71.2869  64.5324
 P4T  H6C3  H  HCH3  0   0.273  44.2593  69.5601  64.3086
 P4T  H2C1  H  HCH3  0   0.269  43.8506  72.7364  61.9376
 P4T  H2C2  H  HCH3  0   0.273  43.5746  74.4272  62.3731
 P4T  H2C3  H  HCH3  0   0.263  44.1644  73.2717  63.5795
 P4T  H16   H  HCR6  0   0.272  37.5369  67.7995  65.9910
 P4T  H12   H  HCR6  0   0.291  41.8200  67.7066  65.7185
 P4T  H15   H  HCR6  0   0.261  37.5535  65.5826  67.0273
 P4T  H14   H  HCR6  0   0.256  39.7033  64.4001  67.4290
 P4T  H13   H  HCR6  0   0.259  41.8226  65.4922  66.7573

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
 P4T  N7   C8    aromatic  1.307  0.020  1.307
 P4T  N7   C5    aromatic  1.357  0.020  1.357
 P4T  C8   N9    single    1.347  0.020  1.347
 P4T  C8   S4    aromatic  1.733  0.020  1.733
 P4T  N9   C10   single    1.397  0.020  1.397
 P4T  C5   C4    aromatic  1.375  0.020  1.375
 P4T  C5   C6    single    1.493  0.020  1.493
 P4T  C4   C3    single    1.450  0.020  1.450
 P4T  C4   S4    aromatic  1.743  0.020  1.743
 P4T  C3   C2    single    1.502  0.020  1.502
 P4T  C3   O8    double    1.222  0.020  1.222
 P4T  C10  C16   aromatic  1.399  0.020  1.399
 P4T  C10  C12   aromatic  1.395  0.020  1.395
 P4T  C16  C15   aromatic  1.383  0.020  1.383
 P4T  C15  C14   aromatic  1.390  0.020  1.390
 P4T  C14  C13   aromatic  1.387  0.020  1.387
 P4T  C13  C12   aromatic  1.389  0.020  1.389
 P4T  N9   H9    single    0.860  0.020  1.020
 P4T  C6   H6C1  single    0.970  0.020  1.090
 P4T  C6   H6C2  single    0.970  0.020  1.090
 P4T  C6   H6C3  single    0.970  0.020  1.090
 P4T  C2   H2C1  single    0.970  0.020  1.090
 P4T  C2   H2C2  single    0.970  0.020  1.090
 P4T  C2   H2C3  single    0.970  0.020  1.090
 P4T  C16  H16   single    0.930  0.020  1.080
 P4T  C12  H12   single    0.930  0.020  1.080
 P4T  C15  H15   single    0.930  0.020  1.080
 P4T  C14  H14   single    0.930  0.020  1.080
 P4T  C13  H13   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
 P4T  C5    N7   C8    111.71  3.000
 P4T  S4    C8   N9    119.47  3.000
 P4T  S4    C8   N7    114.91  3.000
 P4T  N9    C8   N7    125.62  3.000
 P4T  H9    N9   C10   114.37  3.000
 P4T  H9    N9   C8    115.88  3.000
 P4T  C10   N9   C8    129.74  3.000
 P4T  C6    C5   C4    127.17  3.000
 P4T  C6    C5   N7    117.64  3.000
 P4T  C4    C5   N7    115.18  3.000
 P4T  S4    C4   C3    116.06  3.000
 P4T  S4    C4   C5    109.69  3.000
 P4T  C3    C4   C5    134.25  3.000
 P4T  O8    C3   C2    121.62  3.000
 P4T  O8    C3   C4    119.02  3.000
 P4T  C2    C3   C4    119.36  3.000
 P4T  H6C3  C6   H6C2  108.02  3.000
 P4T  H6C3  C6   H6C1  108.23  3.000
 P4T  H6C2  C6   H6C1  107.41  3.000
 P4T  H6C3  C6   C5    109.53  3.000
 P4T  H6C2  C6   C5    111.63  3.000
 P4T  H6C1  C6   C5    111.87  3.000
 P4T  C12   C10  C16   119.20  3.000
 P4T  C12   C10  N9    124.49  3.000
 P4T  C16   C10  N9    116.31  3.000
 P4T  H16   C16  C15   119.64  3.000
 P4T  H16   C16  C10   119.79  3.000
 P4T  C15   C16  C10   120.56  3.000
 P4T  H15   C15  C14   120.36  3.000
 P4T  H15   C15  C16   119.19  3.000
 P4T  C14   C15  C16   120.44  3.000
 P4T  H14   C14  C13   120.56  3.000
 P4T  H14   C14  C15   120.53  3.000
 P4T  C13   C14  C15   118.91  3.000
 P4T  H13   C13  C12   118.64  3.000
 P4T  H13   C13  C14   119.94  3.000
 P4T  C12   C13  C14   121.42  3.000
 P4T  H12   C12  C13   119.94  3.000
 P4T  H12   C12  C10   120.59  3.000
 P4T  C13   C12  C10   119.47  3.000
 P4T  C4    S4   C8     88.51  3.000
 P4T  H2C3  C2   H2C2  108.92  3.000
 P4T  H2C3  C2   H2C1  107.21  3.000
 P4T  H2C2  C2   H2C1  108.43  3.000
 P4T  H2C3  C2   C3    111.87  3.000
 P4T  H2C2  C2   C3    109.92  3.000
 P4T  H2C1  C2   C3    110.39  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
 P4T  CONST_01  C4    S4   C8   N7      0.00   0.0  0
 P4T  CONST_02  S4    C4   C5   N7      0.00   0.0  0
 P4T  CONST_03  C4    C5   N7   C8      0.00   0.0  0
 P4T  CONST_04  C5    C4   S4   C8      0.00   0.0  0
 P4T  CONST_05  S4    C8   N7   C5      0.00   0.0  0
 P4T  CONST_06  C14   C15  C16  C10     0.00   0.0  0
 P4T  CONST_07  C14   C13  C12  C10     0.00   0.0  0
 P4T  CONST_08  C13   C12  C10  C16     0.00   0.0  0
 P4T  CONST_09  C13   C14  C15  C16     0.00   0.0  0
 P4T  CONST_10  C12   C10  C16  C15     0.00   0.0  0
 P4T  CONST_11  C12   C13  C14  C15     0.00   0.0  0
 P4T  CONST_12  C3    C4   C5   N7    180.00   0.0  0
 P4T  CONST_13  C6    C5   N7   C8    180.00   0.0  0
 P4T  CONST_14  C3    C4   S4   C8    180.00   0.0  0
 P4T  CONST_15  C5    N7   C8   N9    180.00   0.0  0
 P4T  CONST_16  C4    S4   C8   N9    180.00   0.0  0
 P4T  CONST_17  C15   C16  C10  N9    180.00   0.0  0
 P4T  CONST_18  C13   C12  C10  N9    180.00   0.0  0
 P4T  CONST_19  S4    C4   C5   C6    180.00   0.0  0
 P4T  CONST_20  H15   C15  C16  C10   180.00   0.0  0
 P4T  CONST_21  H13   C13  C12  C10   180.00   0.0  0
 P4T  CONST_22  H12   C12  C10  C16   180.00   0.0  0
 P4T  CONST_23  H14   C14  C15  C16   180.00   0.0  0
 P4T  CONST_24  H16   C16  C15  C14   180.00   0.0  0
 P4T  Var_01    C10   N9   C8   N7      0.84  30.0  2
 P4T  Var_02    C16   C10  N9   C8   -177.20  30.0  2
 P4T  Var_03    C2    C3   C4   C5      0.31  30.0  2
 P4T  Var_04    H6C1  C6   C5   N7    122.48  30.0  2
 P4T  Var_05    H2C1  C2   C3   C4     66.46  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
 P4T  plan-1  N7   0.020
 P4T  plan-1  C8   0.020
 P4T  plan-1  N9   0.020
 P4T  plan-1  C5   0.020
 P4T  plan-1  C4   0.020
 P4T  plan-1  C3   0.020
 P4T  plan-1  C6   0.020
 P4T  plan-1  S4   0.020
 P4T  plan-2  N9   0.020
 P4T  plan-2  C10  0.020
 P4T  plan-2  C16  0.020
 P4T  plan-2  C15  0.020
 P4T  plan-2  C14  0.020
 P4T  plan-2  C13  0.020
 P4T  plan-2  C12  0.020
 P4T  plan-2  H16  0.020
 P4T  plan-2  H12  0.020
 P4T  plan-2  H15  0.020
 P4T  plan-2  H14  0.020
 P4T  plan-2  H13  0.020
 P4T  plan-3  C4   0.020
 P4T  plan-3  C3   0.020
 P4T  plan-3  C2   0.020
 P4T  plan-3  O8   0.020

