# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:53:55 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-[2-(4-methylpentyl)-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)CCCc1scc(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
 GFQ  GFQ  4-[2-(4-methylpentyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide  ligand  49  26  .  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_GFQ
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
 GFQ  C4   C  CH2   0  -0.401   7.0267  -1.9011   0.5265
 GFQ  C14  C  CR16  0  -0.274  -1.2660   0.1590   0.3846
 GFQ  C5   C  CH2   0  -0.432   6.0242  -0.9461  -0.1082
 GFQ  C6   C  CH2   0  -0.514   5.2738  -0.1359   0.9526
 GFQ  C11  C  CR16  0  -0.320  -0.0555   2.3649  -0.7631
 GFQ  C7   C  CR5   0   0.067   4.2169   0.7389   0.3709
 GFQ  C8   C  CR5   0   0.370   2.2075   1.4684  -0.1997
 GFQ  C9   C  CR15  0  -0.582   2.9492   2.4375  -0.8098
 GFQ  C10  C  CR6   0   0.053   0.7440   1.3692  -0.1963
 GFQ  C12  C  CR16  0  -0.248  -1.4326   2.2546  -0.7634
 GFQ  C13  C  CR6   0  -0.044  -2.0590   1.1556  -0.1775
 GFQ  N1   N  N     0  -0.404   2.9471   0.5198   0.4576
 GFQ  N2   N  NH1   0  -0.652  -4.1426   0.3464   0.7351
 GFQ  C3   C  CH3   0  -0.653   8.8964  -3.5454   0.2819
 GFQ  C1   C  CH3   0  -0.660   6.9872  -3.6148  -1.3414
 GFQ  C2   C  CH1   0  -0.233   7.8570  -2.7166  -0.4667
 GFQ  S1   S  S2    0   0.240   4.6136   2.1533  -0.5485
 GFQ  C15  C  CR16  0  -0.282   0.1151   0.2624   0.3739
 GFQ  C16  C  C     0   0.535  -3.5500   1.0851  -0.2191
 GFQ  O1   O  O     0  -0.486  -4.1870   1.6837  -1.0760
 GFQ  C17  C  CH2   0  -0.305  -5.5711   0.1489   0.7863
 GFQ  C18  C  CH2   0  -0.648  -6.0133  -0.9643  -0.1666
 GFQ  C19  C  CT    0   0.990  -7.4949  -1.2116  -0.1336
 GFQ  F1   F  F     0  -0.309  -7.8610  -2.1793  -0.9867
 GFQ  F2   F  F     0  -0.315  -7.9229  -1.5877   1.0831
 GFQ  F3   F  F     0  -0.314  -8.2038  -0.1191  -0.4634
 GFQ  H1   H  HCH2  0   0.221   7.7069  -1.3259   1.1642
 GFQ  H2   H  HCH2  0   0.210   6.4958  -2.5908   1.1939
 GFQ  H3   H  HCR6  0   0.260  -1.7088  -0.7300   0.8157
 GFQ  H4   H  HCH2  0   0.224   6.5440  -0.2669  -0.7915
 GFQ  H5   H  HCH2  0   0.239   5.2976  -1.4972  -0.7104
 GFQ  H6   H  HCH2  0   0.262   4.7850  -0.8127   1.6559
 GFQ  H7   H  HCH2  0   0.262   5.9831   0.4663   1.5259
 GFQ  H8   H  HCR6  0   0.256   0.3961   3.2411  -1.2096
 GFQ  H9   H  HCR5  0   0.306   2.6140   3.2858  -1.3853
 GFQ  H10  H  HCR6  0   0.262  -2.0266   3.0380  -1.2144
 GFQ  H11  H  HNH1  0   0.414  -3.5892  -0.0833   1.4572
 GFQ  H12  H  HCH3  0   0.212   8.4125  -4.2600   0.9530
 GFQ  H13  H  HCH3  0   0.225   9.5257  -4.1125  -0.4057
 GFQ  H14  H  HCH3  0   0.224   9.5502  -2.9143   0.8864
 GFQ  H15  H  HCH3  0   0.212   6.3835  -4.2875  -0.7268
 GFQ  H16  H  HCH3  0   0.228   6.3071  -3.0431  -1.9733
 GFQ  H17  H  HCH3  0   0.226   7.6007  -4.2311  -2.0007
 GFQ  H18  H  HCH1  0   0.212   8.3877  -2.0137  -1.1203
 GFQ  H19  H  HCR6  0   0.261   0.7089  -0.5300   0.8077
 GFQ  H20  H  HCH2  0   0.274  -5.8272  -0.1014   1.8142
 GFQ  H21  H  HCH2  0   0.261  -6.0723   1.0854   0.5425
 GFQ  H22  H  HCH2  0   0.285  -5.7329  -0.7108  -1.1905
 GFQ  H23  H  HCH2  0   0.285  -5.5054  -1.8956   0.0915

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
 GFQ  F2   C19  single    1.343  0.020  1.343
 GFQ  F1   C19  single    1.341  0.020  1.341
 GFQ  O1   C16  double    1.224  0.020  1.224
 GFQ  C19  F3   single    1.343  0.020  1.343
 GFQ  C19  C18  single    1.503  0.020  1.503
 GFQ  C12  C11  aromatic  1.381  0.020  1.381
 GFQ  C12  C13  aromatic  1.394  0.020  1.394
 GFQ  C18  C17  single    1.531  0.020  1.531
 GFQ  C16  C13  single    1.493  0.020  1.493
 GFQ  C16  N2   single    1.344  0.020  1.344
 GFQ  C17  N2   single    1.443  0.020  1.443
 GFQ  C11  C10  aromatic  1.397  0.020  1.397
 GFQ  C13  C14  aromatic  1.392  0.020  1.392
 GFQ  C3   C2   single    1.526  0.020  1.526
 GFQ  C6   C7   single    1.490  0.020  1.490
 GFQ  C6   C5   single    1.531  0.020  1.531
 GFQ  N1   C7   aromatic  1.292  0.020  1.292
 GFQ  N1   C8   aromatic  1.371  0.020  1.371
 GFQ  C4   C2   single    1.530  0.020  1.530
 GFQ  C4   C5   single    1.523  0.020  1.523
 GFQ  C10  C8   single    1.467  0.020  1.467
 GFQ  C10  C15  aromatic  1.395  0.020  1.395
 GFQ  C14  C15  aromatic  1.385  0.020  1.385
 GFQ  C2   C1   single    1.526  0.020  1.526
 GFQ  C7   S1   aromatic  1.733  0.020  1.733
 GFQ  C8   C9   aromatic  1.364  0.020  1.364
 GFQ  C9   S1   aromatic  1.709  0.020  1.709
 GFQ  C4   H1   single    0.970  0.020  1.090
 GFQ  C4   H2   single    0.970  0.020  1.090
 GFQ  C14  H3   single    0.930  0.020  1.080
 GFQ  C5   H4   single    0.970  0.020  1.090
 GFQ  C5   H5   single    0.970  0.020  1.090
 GFQ  C6   H6   single    0.970  0.020  1.090
 GFQ  C6   H7   single    0.970  0.020  1.090
 GFQ  C11  H8   single    0.930  0.020  1.080
 GFQ  C9   H9   single    0.930  0.020  1.080
 GFQ  C12  H10  single    0.930  0.020  1.080
 GFQ  N2   H11  single    0.860  0.020  1.020
 GFQ  C3   H12  single    0.970  0.020  1.090
 GFQ  C3   H13  single    0.970  0.020  1.090
 GFQ  C3   H14  single    0.970  0.020  1.090
 GFQ  C1   H15  single    0.970  0.020  1.090
 GFQ  C1   H16  single    0.970  0.020  1.090
 GFQ  C1   H17  single    0.970  0.020  1.090
 GFQ  C2   H18  single    0.970  0.020  1.090
 GFQ  C15  H19  single    0.930  0.020  1.080
 GFQ  C17  H20  single    0.970  0.020  1.090
 GFQ  C17  H21  single    0.970  0.020  1.090
 GFQ  C18  H22  single    0.970  0.020  1.090
 GFQ  C18  H23  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
 GFQ  H2   C4   H1   106.06  3.000
 GFQ  H2   C4   C2   108.81  3.000
 GFQ  H1   C4   C2   108.71  3.000
 GFQ  H2   C4   C5   109.22  3.000
 GFQ  H1   C4   C5   108.79  3.000
 GFQ  C2   C4   C5   114.89  3.000
 GFQ  H3   C14  C15  118.17  3.000
 GFQ  H3   C14  C13  121.04  3.000
 GFQ  C15  C14  C13  120.76  3.000
 GFQ  H5   C5   H4   106.54  3.000
 GFQ  H5   C5   C6   108.83  3.000
 GFQ  H4   C5   C6   109.69  3.000
 GFQ  H5   C5   C4   110.55  3.000
 GFQ  H4   C5   C4   109.66  3.000
 GFQ  C6   C5   C4   111.44  3.000
 GFQ  H7   C6   H6   107.12  3.000
 GFQ  H7   C6   C7   109.97  3.000
 GFQ  H6   C6   C7   107.33  3.000
 GFQ  H7   C6   C5   109.69  3.000
 GFQ  H6   C6   C5   109.74  3.000
 GFQ  C7   C6   C5   112.81  3.000
 GFQ  H8   C11  C12  118.72  3.000
 GFQ  H8   C11  C10  120.37  3.000
 GFQ  C12  C11  C10  120.91  3.000
 GFQ  S1   C7   N1   113.52  3.000
 GFQ  S1   C7   C6   121.60  3.000
 GFQ  N1   C7   C6   124.86  3.000
 GFQ  N1   C8   C10  119.37  3.000
 GFQ  C10  C8   C9   126.26  3.000
 GFQ  N1   C8   C9   114.37  3.000
 GFQ  H9   C9   S1   121.01  3.000
 GFQ  H9   C9   C8   128.92  3.000
 GFQ  S1   C9   C8   110.06  3.000
 GFQ  C15  C10  C8   120.29  3.000
 GFQ  C15  C10  C11  118.25  3.000
 GFQ  C8   C10  C11  121.46  3.000
 GFQ  H10  C12  C13  119.96  3.000
 GFQ  H10  C12  C11  119.32  3.000
 GFQ  C13  C12  C11  120.71  3.000
 GFQ  C16  C13  C12  118.31  3.000
 GFQ  C16  C13  C14  123.10  3.000
 GFQ  C12  C13  C14  118.56  3.000
 GFQ  C8   N1   C7   112.39  3.000
 GFQ  H11  N2   C17  117.43  3.000
 GFQ  H11  N2   C16  120.11  3.000
 GFQ  C17  N2   C16  122.46  3.000
 GFQ  H14  C3   H13  107.70  3.000
 GFQ  H14  C3   H12  107.65  3.000
 GFQ  H13  C3   H12  107.60  3.000
 GFQ  H14  C3   C2   111.45  3.000
 GFQ  H13  C3   C2   111.47  3.000
 GFQ  H12  C3   C2   110.78  3.000
 GFQ  H17  C1   H16  107.26  3.000
 GFQ  H17  C1   H15  107.62  3.000
 GFQ  H16  C1   H15  107.70  3.000
 GFQ  H17  C1   C2   110.99  3.000
 GFQ  H16  C1   C2   112.29  3.000
 GFQ  H15  C1   C2   110.78  3.000
 GFQ  H18  C2   C1   108.14  3.000
 GFQ  H18  C2   C3   108.12  3.000
 GFQ  C1   C2   C3   110.48  3.000
 GFQ  H18  C2   C4   107.92  3.000
 GFQ  C1   C2   C4   112.12  3.000
 GFQ  C3   C2   C4   109.92  3.000
 GFQ  C9   S1   C7    89.65  3.000
 GFQ  H19  C15  C10  119.87  3.000
 GFQ  H19  C15  C14  119.34  3.000
 GFQ  C10  C15  C14  120.80  3.000
 GFQ  O1   C16  N2   122.43  3.000
 GFQ  N2   C16  C13  116.50  3.000
 GFQ  O1   C16  C13  121.06  3.000
 GFQ  H21  C17  H20  107.50  3.000
 GFQ  H21  C17  C18  110.66  3.000
 GFQ  H20  C17  C18  110.65  3.000
 GFQ  H21  C17  N2   109.25  3.000
 GFQ  H20  C17  N2   107.33  3.000
 GFQ  C18  C17  N2   111.31  3.000
 GFQ  H23  C18  H22  107.48  3.000
 GFQ  H23  C18  C19  108.25  3.000
 GFQ  H22  C18  C19  108.19  3.000
 GFQ  H23  C18  C17  109.81  3.000
 GFQ  H22  C18  C17  109.93  3.000
 GFQ  C19  C18  C17  113.01  3.000
 GFQ  F3   C19  F2   106.37  3.000
 GFQ  F3   C19  F1   106.66  3.000
 GFQ  F2   C19  F1   106.69  3.000
 GFQ  F3   C19  C18  112.40  3.000
 GFQ  F1   C19  C18  111.96  3.000
 GFQ  F2   C19  C18  112.34  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
 GFQ  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 GFQ  CONST_02  C11  C10  C15  C14     0.00   0.0  0
 GFQ  CONST_03  C8   C10  C15  C14   180.00   0.0  0
 GFQ  CONST_04  N1   C8   C10  C11   180.00   0.0  0
 GFQ  CONST_05  C9   C8   C10  C11     0.00   0.0  0
 GFQ  CONST_06  C10  C8   N1   C7    180.00   0.0  0
 GFQ  CONST_07  C9   C8   N1   C7      0.00   0.0  0
 GFQ  CONST_08  C8   C9   S1   C7      0.00   0.0  0
 GFQ  CONST_09  S1   C7   N1   C8      0.00   0.0  0
 GFQ  CONST_10  C12  C11  C10  C8    180.00   0.0  0
 GFQ  CONST_11  C15  C10  C8   C9    180.00   0.0  0
 GFQ  CONST_12  N1   C7   S1   C9      0.00   0.0  0
 GFQ  CONST_13  C13  C12  C11  C10     0.00   0.0  0
 GFQ  CONST_14  S1   C9   C8   C10   180.00   0.0  0
 GFQ  CONST_15  C13  C14  C15  C10     0.00   0.0  0
 GFQ  CONST_16  C15  C10  C11  C12     0.00   0.0  0
 GFQ  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 GFQ  CONST_18  C15  C10  C8   N1      0.00   0.0  0
 GFQ  CONST_19  S1   C9   C8   N1      0.00   0.0  0
 GFQ  CONST_20  C8   N1   C7   C6    180.00   0.0  0
 GFQ  CONST_21  C9   S1   C7   C6    180.00   0.0  0
 GFQ  CONST_22  C16  C13  C12  C11   180.00   0.0  0
 GFQ  CONST_23  C16  C13  C14  C15   180.00   0.0  0
 GFQ  CONST_24  H10  C12  C13  C14   180.00   0.0  0
 GFQ  CONST_25  H19  C15  C10  C11   180.00   0.0  0
 GFQ  CONST_26  H9   C9   S1   C7    180.00   0.0  0
 GFQ  CONST_27  H8   C11  C10  C8      0.00   0.0  0
 GFQ  CONST_28  H3   C14  C15  C10   180.00   0.0  0
 GFQ  CONST_29  C17  N2   C16  C13   180.00   0.0  0
 GFQ  CONST_30  H11  N2   C16  C13     0.00   0.0  0
 GFQ  CONST_31  C17  N2   C16  O1      0.00   0.0  0
 GFQ  Var_01    O1   C16  C13  C14  -154.45  30.0  2
 GFQ  Var_02    N1   C7   C6   C5    106.67  30.0  2
 GFQ  Var_03    C7   C6   C5   C4   -175.93  30.0  2
 GFQ  Var_04    C3   C2   C4   C5    175.39  30.0  3
 GFQ  Var_05    C2   C4   C5   C6   -177.96  30.0  2
 GFQ  Var_06    C19  C18  C17  N2    179.42  30.0  2
 GFQ  Var_07    C18  C17  N2   C16    81.95  30.0  2
 GFQ  Var_08    F2   C19  C18  C17   -60.69  30.0  3
 GFQ  Var_09    H12  C3   C2   C4     62.11  30.0  3
 GFQ  Var_10    H15  C1   C2   C4    -57.11  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
 GFQ  plan-1  C6   0.020
 GFQ  plan-1  C7   0.020
 GFQ  plan-1  C8   0.020
 GFQ  plan-1  C9   0.020
 GFQ  plan-1  C10  0.020
 GFQ  plan-1  N1   0.020
 GFQ  plan-1  S1   0.020
 GFQ  plan-1  H9   0.020
 GFQ  plan-2  C14  0.020
 GFQ  plan-2  C11  0.020
 GFQ  plan-2  C8   0.020
 GFQ  plan-2  C10  0.020
 GFQ  plan-2  C12  0.020
 GFQ  plan-2  C13  0.020
 GFQ  plan-2  C15  0.020
 GFQ  plan-2  C16  0.020
 GFQ  plan-2  H3   0.020
 GFQ  plan-2  H8   0.020
 GFQ  plan-2  H10  0.020
 GFQ  plan-2  H19  0.020
 GFQ  plan-3  C13  0.020
 GFQ  plan-3  N2   0.020
 GFQ  plan-3  C16  0.020
 GFQ  plan-3  O1   0.020
 GFQ  plan-3  C17  0.020
 GFQ  plan-3  H11  0.020

