# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:25:29 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: ~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCNC(=O)c1ccccc1
#
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
 GHQ  GHQ  ~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide  ligand  25  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GHQ
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
 GHQ  C4   C  C     0   0.530   1.0112  -0.5324   0.2115
 GHQ  C5   C  CR6   0  -0.027   2.4171  -0.0350   0.1108
 GHQ  C6   C  CR16  0  -0.270   3.4456  -0.8736   0.5352
 GHQ  C7   C  CR16  0  -0.242   4.7651  -0.4553   0.4623
 GHQ  C8   C  CR16  0  -0.251   5.0684   0.8140  -0.0145
 GHQ  C9   C  CR16  0  -0.240   4.0469   1.6628  -0.4182
 GHQ  C10  C  CR16  0  -0.294   2.7266   1.2400  -0.3589
 GHQ  N1   N  NH1   0  -0.648   0.1379  -0.0185  -0.6720
 GHQ  C3   C  CH2   0  -0.304  -1.2609  -0.3723  -0.6814
 GHQ  F1   F  F     0  -0.314  -3.7871  -1.1640   0.5802
 GHQ  C1   C  CT    0   0.990  -3.5203   0.1302   0.3392
 GHQ  F2   F  F     0  -0.315  -4.0817   0.4186  -0.8465
 GHQ  F3   F  F     0  -0.309  -4.1864   0.8392   1.2623
 GHQ  C2   C  CH2   0  -0.648  -2.0466   0.4241   0.3626
 GHQ  O1   O  O     0  -0.487   0.6896  -1.3697   1.0437
 GHQ  H1   H  HCR6  0   0.261   3.2117  -1.8598   0.9135
 GHQ  H2   H  HCR6  0   0.263   5.5585  -1.1196   0.7792
 GHQ  H3   H  HCR6  0   0.265   6.0982   1.1422  -0.0672
 GHQ  H4   H  HCR6  0   0.265   4.2768   2.6577  -0.7755
 GHQ  H5   H  HCR6  0   0.260   1.9443   1.9265  -0.6587
 GHQ  H6   H  HNH1  0   0.414   0.4616   0.6125  -1.3857
 GHQ  H7   H  HCH2  0   0.273  -1.6366  -0.1683  -1.6824
 GHQ  H8   H  HCH2  0   0.261  -1.3631  -1.4432  -0.5054
 GHQ  H9   H  HCH2  0   0.285  -1.6717   0.1989   1.3628
 GHQ  H10  H  HCH2  0   0.284  -1.9089   1.4937   0.1930

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
 GHQ  F1   C1   single    1.343  0.020  1.343
 GHQ  O1   C4   double    1.224  0.020  1.224
 GHQ  C1   F2   single    1.343  0.020  1.343
 GHQ  C1   F3   single    1.341  0.020  1.341
 GHQ  C1   C2   single    1.503  0.020  1.503
 GHQ  C3   C2   single    1.530  0.020  1.530
 GHQ  C3   N1   single    1.443  0.020  1.443
 GHQ  C4   N1   single    1.344  0.020  1.344
 GHQ  C4   C5   single    1.495  0.020  1.495
 GHQ  C10  C5   aromatic  1.394  0.020  1.394
 GHQ  C10  C9   aromatic  1.388  0.020  1.388
 GHQ  C5   C6   aromatic  1.393  0.020  1.393
 GHQ  C9   C8   aromatic  1.388  0.020  1.388
 GHQ  C6   C7   aromatic  1.386  0.020  1.386
 GHQ  C8   C7   aromatic  1.389  0.020  1.389
 GHQ  C6   H1   single    0.930  0.020  1.080
 GHQ  C7   H2   single    0.930  0.020  1.080
 GHQ  C8   H3   single    0.930  0.020  1.080
 GHQ  C9   H4   single    0.930  0.020  1.080
 GHQ  C10  H5   single    0.930  0.020  1.080
 GHQ  N1   H6   single    0.860  0.020  1.020
 GHQ  C3   H7   single    0.970  0.020  1.090
 GHQ  C3   H8   single    0.970  0.020  1.090
 GHQ  C2   H9   single    0.970  0.020  1.090
 GHQ  C2   H10  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
 GHQ  O1   C4   N1   122.54  3.000
 GHQ  N1   C4   C5   116.07  3.000
 GHQ  O1   C4   C5   121.38  3.000
 GHQ  C10  C5   C6   119.30  3.000
 GHQ  C6   C5   C4   118.27  3.000
 GHQ  C10  C5   C4   122.42  3.000
 GHQ  H1   C6   C7   119.95  3.000
 GHQ  H1   C6   C5   119.71  3.000
 GHQ  C7   C6   C5   120.34  3.000
 GHQ  H2   C7   C8   120.08  3.000
 GHQ  H2   C7   C6   119.82  3.000
 GHQ  C8   C7   C6   120.10  3.000
 GHQ  H3   C8   C9   120.05  3.000
 GHQ  H3   C8   C7   120.09  3.000
 GHQ  C9   C8   C7   119.85  3.000
 GHQ  H4   C9   C10  119.77  3.000
 GHQ  H4   C9   C8   120.13  3.000
 GHQ  C10  C9   C8   120.10  3.000
 GHQ  H5   C10  C9   118.84  3.000
 GHQ  H5   C10  C5   120.85  3.000
 GHQ  C9   C10  C5   120.30  3.000
 GHQ  H6   N1   C3   117.45  3.000
 GHQ  H6   N1   C4   119.80  3.000
 GHQ  C3   N1   C4   122.70  3.000
 GHQ  H8   C3   H7   107.47  3.000
 GHQ  H8   C3   C2   110.67  3.000
 GHQ  H7   C3   C2   110.65  3.000
 GHQ  H8   C3   N1   109.31  3.000
 GHQ  H7   C3   N1   107.14  3.000
 GHQ  C2   C3   N1   111.45  3.000
 GHQ  C2   C1   F3   111.89  3.000
 GHQ  C2   C1   F2   112.43  3.000
 GHQ  F3   C1   F2   106.64  3.000
 GHQ  C2   C1   F1   112.36  3.000
 GHQ  F3   C1   F1   106.69  3.000
 GHQ  F2   C1   F1   106.39  3.000
 GHQ  H10  C2   H9   107.52  3.000
 GHQ  H10  C2   C1   108.24  3.000
 GHQ  H9   C2   C1   108.10  3.000
 GHQ  H10  C2   C3   109.83  3.000
 GHQ  H9   C2   C3   109.96  3.000
 GHQ  C1   C2   C3   113.02  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
 GHQ  CONST_01  C8   C9   C10  C5    0.00   0.0  0
 GHQ  CONST_02  C8   C7   C6   C5    0.00   0.0  0
 GHQ  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 GHQ  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 GHQ  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 GHQ  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 GHQ  CONST_07  C9   C10  C5   C4  180.00   0.0  0
 GHQ  CONST_08  C7   C6   C5   C4  180.00   0.0  0
 GHQ  CONST_09  H4   C9   C10  C5  180.00   0.0  0
 GHQ  CONST_10  H2   C7   C6   C5  180.00   0.0  0
 GHQ  CONST_11  H5   C10  C5   C6  180.00   0.0  0
 GHQ  CONST_12  H3   C8   C7   C6  180.00   0.0  0
 GHQ  CONST_13  H1   C6   C7   C8  180.00   0.0  0
 GHQ  CONST_14  C3   N1   C4   C5  180.00   0.0  0
 GHQ  CONST_15  H6   N1   C4   C5    0.00   0.0  0
 GHQ  CONST_16  O1   C4   N1   C3    0.00   0.0  0
 GHQ  Var_01    O1   C4   C5   C6   26.71  30.0  2
 GHQ  Var_02    C2   C3   N1   C4   81.67  30.0  1
 GHQ  Var_03    C1   C2   C3   N1  177.29  30.0  3
 GHQ  Var_04    F1   C1   C2   C3   59.98  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
 GHQ  plan-1  C4   0.020
 GHQ  plan-1  C5   0.020
 GHQ  plan-1  C6   0.020
 GHQ  plan-1  C7   0.020
 GHQ  plan-1  C8   0.020
 GHQ  plan-1  C9   0.020
 GHQ  plan-1  C10  0.020
 GHQ  plan-1  H1   0.020
 GHQ  plan-1  H2   0.020
 GHQ  plan-1  H3   0.020
 GHQ  plan-1  H4   0.020
 GHQ  plan-1  H5   0.020
 GHQ  plan-2  C4   0.020
 GHQ  plan-2  C5   0.020
 GHQ  plan-2  N1   0.020
 GHQ  plan-2  C3   0.020
 GHQ  plan-2  O1   0.020
 GHQ  plan-2  H6   0.020

