# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:08:07 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
#
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
 GJ5  GJ5  4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide  ligand  43  24  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GJ5
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
 GJ5  C4   C  CH2   0  -0.503   5.8924  -1.3213   0.7716
 GJ5  C5   C  CR5   0   0.068   4.9711  -0.2282   0.3537
 GJ5  C6   C  CR5   0   0.365   3.0969   0.8881  -0.0149
 GJ5  C11  C  CR6   0  -0.052  -1.1597   1.2605   0.1368
 GJ5  C7   C  CR15  0  -0.580   3.9713   1.7930  -0.5419
 GJ5  C8   C  CR6   0   0.054   1.6380   1.0277   0.0447
 GJ5  C9   C  CR16  0  -0.319   1.0065   2.2259  -0.2980
 GJ5  C10  C  CR16  0  -0.247  -0.3690   2.3435  -0.2421
 GJ5  C12  C  CR16  0  -0.269  -0.5353   0.0671   0.4892
 GJ5  C13  C  CR16  0  -0.284   0.8447  -0.0459   0.4502
 GJ5  N1   N  N     0  -0.401   3.6861  -0.2457   0.4816
 GJ5  N2   N  NH1   0  -0.658  -3.3731   0.3302  -0.0206
 GJ5  C2   C  CH1   0  -0.244   6.5685  -2.0406  -0.4055
 GJ5  S1   S  S2    0   0.238   5.5716   1.2095  -0.4071
 GJ5  O1   O  O     0  -0.485  -3.1442   2.5342   0.3964
 GJ5  C15  C  CH2   0  -0.261  -4.8184   0.3607  -0.0389
 GJ5  C16  C  CH2   0  -0.681  -5.3465  -1.0633   0.0855
 GJ5  C17  C  CT    0   0.995  -6.8482  -1.1307   0.0935
 GJ5  F1   F  F     0  -0.308  -7.2860  -2.3953   0.1707
 GJ5  F2   F  F     0  -0.313  -7.3838  -0.4713   1.1329
 GJ5  F3   F  F     0  -0.313  -7.3925  -0.6002  -1.0130
 GJ5  H1   H  HCH2  0   0.269   6.6614  -0.9156   1.4345
 GJ5  H2   H  HCH2  0   0.259   5.3098  -2.0394   1.3533
 GJ5  H3   H  HCR5  0   0.306   3.7625   2.7475  -0.9983
 GJ5  H4   H  HCR6  0   0.256   1.5884   3.0855  -0.6044
 GJ5  H5   H  HCR6  0   0.263  -0.8326   3.2845  -0.5065
 GJ5  H6   H  HCR6  0   0.261  -1.1142  -0.7847   0.8240
 GJ5  H7   H  HCR6  0   0.261   1.3096  -0.9777   0.7405
 GJ5  H8   H  HNH1  0   0.410  -2.9194  -0.4853  -0.4008
 GJ5  H9   H  HCH3  0   0.219   6.9839  -3.8604   0.7008
 GJ5  H10  H  HCH3  0   0.233   8.0393  -3.6081  -0.6886
 GJ5  H11  H  HCH3  0   0.229   8.2792  -2.6660   0.7830
 GJ5  H12  H  HCH3  0   0.218   4.8858  -3.3446  -0.8241
 GJ5  H13  H  HCH3  0   0.231   4.9156  -1.8942  -1.8267
 GJ5  H14  H  HCH3  0   0.232   6.0399  -3.2068  -2.1500
 GJ5  H15  H  HCH1  0   0.227   7.1591  -1.3036  -0.9621
 GJ5  H16  H  HCH2  0   0.260  -5.1659   0.9713   0.7940
 GJ5  H17  H  HCH2  0   0.254  -5.1810   0.8259  -0.9599
 GJ5  H18  H  HCH2  0   0.289  -4.9874  -1.6741  -0.7464
 GJ5  H19  H  HCH2  0   0.292  -4.9791  -1.5195   1.0073
 GJ5  C14  C  C     0   0.533  -2.6403   1.4401   0.1835
 GJ5  C3   C  CH3   0  -0.655   7.5230  -3.1022   0.1281
 GJ5  C1   C  CH3   0  -0.650   5.5434  -2.6506  -1.3535

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
 GJ5  F1   C17  single    1.340  0.020  1.340
 GJ5  O1   C14  double    1.223  0.020  1.223
 GJ5  F2   C17  single    1.342  0.020  1.342
 GJ5  C17  F3   single    1.342  0.020  1.342
 GJ5  C17  C16  single    1.503  0.020  1.503
 GJ5  C12  C13  aromatic  1.385  0.020  1.385
 GJ5  C12  C11  aromatic  1.392  0.020  1.392
 GJ5  C16  C15  single    1.524  0.020  1.524
 GJ5  C14  C11  single    1.492  0.020  1.492
 GJ5  C14  N2   single    1.346  0.020  1.346
 GJ5  C15  N2   single    1.446  0.020  1.446
 GJ5  C13  C8   aromatic  1.395  0.020  1.395
 GJ5  C11  C10  aromatic  1.393  0.020  1.393
 GJ5  C1   C2   single    1.524  0.020  1.524
 GJ5  C4   C2   single    1.536  0.020  1.536
 GJ5  C4   C5   single    1.489  0.020  1.489
 GJ5  N1   C5   aromatic  1.291  0.020  1.291
 GJ5  N1   C6   aromatic  1.371  0.020  1.371
 GJ5  C3   C2   single    1.524  0.020  1.524
 GJ5  C8   C6   single    1.467  0.020  1.467
 GJ5  C8   C9   aromatic  1.397  0.020  1.397
 GJ5  C10  C9   aromatic  1.382  0.020  1.382
 GJ5  C5   S1   aromatic  1.734  0.020  1.734
 GJ5  C6   C7   aromatic  1.364  0.020  1.364
 GJ5  C7   S1   aromatic  1.709  0.020  1.709
 GJ5  C4   H1   single    0.970  0.020  1.090
 GJ5  C4   H2   single    0.970  0.020  1.090
 GJ5  C7   H3   single    0.930  0.020  1.080
 GJ5  C9   H4   single    0.930  0.020  1.080
 GJ5  C10  H5   single    0.930  0.020  1.080
 GJ5  C12  H6   single    0.930  0.020  1.080
 GJ5  C13  H7   single    0.930  0.020  1.080
 GJ5  N2   H8   single    0.860  0.020  1.020
 GJ5  C3   H9   single    0.970  0.020  1.090
 GJ5  C3   H10  single    0.970  0.020  1.090
 GJ5  C3   H11  single    0.970  0.020  1.090
 GJ5  C1   H12  single    0.970  0.020  1.090
 GJ5  C1   H13  single    0.970  0.020  1.090
 GJ5  C1   H14  single    0.970  0.020  1.090
 GJ5  C2   H15  single    0.970  0.020  1.090
 GJ5  C15  H16  single    0.970  0.020  1.090
 GJ5  C15  H17  single    0.970  0.020  1.090
 GJ5  C16  H18  single    0.970  0.020  1.090
 GJ5  C16  H19  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
 GJ5  H2   C4   H1   107.22  3.000
 GJ5  H2   C4   C2   109.57  3.000
 GJ5  H1   C4   C2   109.19  3.000
 GJ5  H2   C4   C5   107.58  3.000
 GJ5  H1   C4   C5   109.44  3.000
 GJ5  C2   C4   C5   113.63  3.000
 GJ5  S1   C5   N1   113.54  3.000
 GJ5  S1   C5   C4   121.16  3.000
 GJ5  N1   C5   C4   125.29  3.000
 GJ5  N1   C6   C8   119.44  3.000
 GJ5  C8   C6   C7   126.16  3.000
 GJ5  N1   C6   C7   114.40  3.000
 GJ5  C12  C11  C10  118.72  3.000
 GJ5  C10  C11  C14  118.55  3.000
 GJ5  C12  C11  C14  122.71  3.000
 GJ5  H3   C7   S1   121.13  3.000
 GJ5  H3   C7   C6   128.79  3.000
 GJ5  S1   C7   C6   110.08  3.000
 GJ5  C13  C8   C9   118.31  3.000
 GJ5  C9   C8   C6   121.41  3.000
 GJ5  C13  C8   C6   120.28  3.000
 GJ5  H4   C9   C10  118.63  3.000
 GJ5  H4   C9   C8   120.50  3.000
 GJ5  C10  C9   C8   120.87  3.000
 GJ5  H5   C10  C9   119.39  3.000
 GJ5  H5   C10  C11  119.96  3.000
 GJ5  C9   C10  C11  120.65  3.000
 GJ5  H6   C12  C13  118.50  3.000
 GJ5  H6   C12  C11  120.84  3.000
 GJ5  C13  C12  C11  120.64  3.000
 GJ5  H7   C13  C12  119.42  3.000
 GJ5  H7   C13  C8   119.79  3.000
 GJ5  C12  C13  C8   120.79  3.000
 GJ5  C6   N1   C5   112.36  3.000
 GJ5  H8   N2   C15  117.54  3.000
 GJ5  H8   N2   C14  118.66  3.000
 GJ5  C15  N2   C14  121.94  3.000
 GJ5  H15  C2   C1   108.41  3.000
 GJ5  H15  C2   C3   107.97  3.000
 GJ5  C1   C2   C3   111.12  3.000
 GJ5  H15  C2   C4   108.14  3.000
 GJ5  C3   C2   C4   109.48  3.000
 GJ5  C1   C2   C4   111.60  3.000
 GJ5  C7   S1   C5    89.62  3.000
 GJ5  H17  C15  H16  107.44  3.000
 GJ5  H17  C15  C16  110.57  3.000
 GJ5  H16  C15  C16  110.53  3.000
 GJ5  H17  C15  N2   110.56  3.000
 GJ5  H16  C15  N2   108.72  3.000
 GJ5  C16  C15  N2   109.01  3.000
 GJ5  H19  C16  H18  107.37  3.000
 GJ5  H19  C16  C17  108.23  3.000
 GJ5  H18  C16  C17  107.90  3.000
 GJ5  H19  C16  C15  110.04  3.000
 GJ5  H18  C16  C15  110.26  3.000
 GJ5  C17  C16  C15  112.86  3.000
 GJ5  F3   C17  F2   106.40  3.000
 GJ5  F3   C17  F1   106.73  3.000
 GJ5  F2   C17  F1   106.77  3.000
 GJ5  F3   C17  C16  112.51  3.000
 GJ5  F2   C17  C16  112.38  3.000
 GJ5  F1   C17  C16  111.65  3.000
 GJ5  O1   C14  N2   122.67  3.000
 GJ5  N2   C14  C11  115.87  3.000
 GJ5  O1   C14  C11  121.46  3.000
 GJ5  H11  C3   H10  107.87  3.000
 GJ5  H11  C3   H9   107.74  3.000
 GJ5  H10  C3   H9   107.71  3.000
 GJ5  H11  C3   C2   111.45  3.000
 GJ5  H10  C3   C2   110.95  3.000
 GJ5  H9   C3   C2   110.97  3.000
 GJ5  H14  C1   H13  107.38  3.000
 GJ5  H14  C1   H12  107.69  3.000
 GJ5  H13  C1   H12  107.70  3.000
 GJ5  H14  C1   C2   110.62  3.000
 GJ5  H13  C1   C2   112.30  3.000
 GJ5  H12  C1   C2   110.96  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
 GJ5  CONST_01  C8   C6   N1   C5    180.00   0.0  0
 GJ5  CONST_02  C7   C6   N1   C5      0.00   0.0  0
 GJ5  CONST_03  C6   C7   S1   C5      0.00   0.0  0
 GJ5  CONST_04  S1   C5   N1   C6      0.00   0.0  0
 GJ5  CONST_05  C12  C13  C8   C6    180.00   0.0  0
 GJ5  CONST_06  C10  C9   C8   C6    180.00   0.0  0
 GJ5  CONST_07  C8   C13  C12  C11     0.00   0.0  0
 GJ5  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 GJ5  CONST_09  C13  C8   C6   C7    180.00   0.0  0
 GJ5  CONST_10  C9   C8   C6   C7      0.00   0.0  0
 GJ5  CONST_11  N1   C5   S1   C7      0.00   0.0  0
 GJ5  CONST_12  S1   C7   C6   C8    180.00   0.0  0
 GJ5  CONST_13  C12  C13  C8   C9      0.00   0.0  0
 GJ5  CONST_14  N1   C6   C8   C9    180.00   0.0  0
 GJ5  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 GJ5  CONST_16  C13  C12  C11  C10     0.00   0.0  0
 GJ5  CONST_17  C13  C8   C9   C10     0.00   0.0  0
 GJ5  CONST_18  N1   C6   C8   C13     0.00   0.0  0
 GJ5  CONST_19  S1   C7   C6   N1      0.00   0.0  0
 GJ5  CONST_20  C6   N1   C5   C4    180.00   0.0  0
 GJ5  CONST_21  C7   S1   C5   C4    180.00   0.0  0
 GJ5  CONST_22  C13  C12  C11  C14   180.00   0.0  0
 GJ5  CONST_23  C9   C10  C11  C14   180.00   0.0  0
 GJ5  CONST_24  H3   C7   S1   C5    180.00   0.0  0
 GJ5  CONST_25  H7   C13  C8   C6      0.00   0.0  0
 GJ5  CONST_26  H4   C9   C8   C6      0.00   0.0  0
 GJ5  CONST_27  H6   C12  C13  C8    180.00   0.0  0
 GJ5  CONST_28  H5   C10  C9   C8    180.00   0.0  0
 GJ5  CONST_29  C15  N2   C14  C11   180.00   0.0  0
 GJ5  CONST_30  H8   N2   C14  C11     0.00   0.0  0
 GJ5  CONST_31  C15  N2   C14  O1      0.00   0.0  0
 GJ5  Var_01    O1   C14  C11  C10   -27.67  30.0  2
 GJ5  Var_02    C2   C4   C5   N1    111.65  30.0  1
 GJ5  Var_03    C1   C2   C4   C5    -58.55  30.0  3
 GJ5  Var_04    C16  C15  N2   C14  -164.96  30.0  1
 GJ5  Var_05    C17  C16  C15  N2    179.26  30.0  2
 GJ5  Var_06    F1   C17  C16  C15   178.47  30.0  2
 GJ5  Var_07    H12  C1   C2   C4    -57.20  30.0  3
 GJ5  Var_08    H9   C3   C2   C4     62.00  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
 GJ5  plan-1  C4   0.020
 GJ5  plan-1  C5   0.020
 GJ5  plan-1  C6   0.020
 GJ5  plan-1  C7   0.020
 GJ5  plan-1  C8   0.020
 GJ5  plan-1  N1   0.020
 GJ5  plan-1  S1   0.020
 GJ5  plan-1  H3   0.020
 GJ5  plan-2  C6   0.020
 GJ5  plan-2  C11  0.020
 GJ5  plan-2  C8   0.020
 GJ5  plan-2  C9   0.020
 GJ5  plan-2  C10  0.020
 GJ5  plan-2  C12  0.020
 GJ5  plan-2  C13  0.020
 GJ5  plan-2  H4   0.020
 GJ5  plan-2  H5   0.020
 GJ5  plan-2  H6   0.020
 GJ5  plan-2  H7   0.020
 GJ5  plan-2  C14  0.020
 GJ5  plan-3  C11  0.020
 GJ5  plan-3  N2   0.020
 GJ5  plan-3  O1   0.020
 GJ5  plan-3  C15  0.020
 GJ5  plan-3  H8   0.020
 GJ5  plan-3  C14  0.020

