# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:22:37 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(NC(=O)C(F)(F)F)c1
#
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
 SSY  SSY  ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide  ligand  24  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SSY
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
 SSY  C4  C  CR16  0  -0.227  44.4030  94.0558   8.7792
 SSY  C5  C  CR16  0  -0.302  43.0763  94.1608   9.1691
 SSY  C6  C  CR6   0   0.410  42.2939  95.1936   8.6507
 SSY  C7  C  CR16  0  -0.372  42.8561  96.0983   7.7573
 SSY  N   N  NH1   0  -0.749  40.9420  95.3951   8.9700
 SSY  C   C  CH3   0  -0.800  46.1737  96.8595   5.9928
 SSY  O   O  O     0  -0.390  44.0312  97.8826   5.9866
 SSY  C2  C  CR6   0  -0.012  44.1873  95.9890   7.3715
 SSY  C3  C  CR16  0  -0.297  44.9650  94.9552   7.8883
 SSY  C9  C  CT    0   0.972  38.7067  95.1565   9.8889
 SSY  F   F  F     0  -0.296  38.4801  96.3165   9.2697
 SSY  F1  F  F     0  -0.296  38.3626  95.2980  11.1646
 SSY  F2  F  F     0  -0.300  37.9067  94.2406   9.3457
 SSY  O1  O  O     0  -0.436  40.4806  93.7123  10.4540
 SSY  H1  H  HCR6  0   0.273  45.0053  93.2541   9.1847
 SSY  H2  H  HCR6  0   0.295  42.6724  93.4448   9.8655
 SSY  H3  H  HCR6  0   0.284  42.2496  96.9003   7.3532
 SSY  H4  H  HNH1  0   0.436  40.5170  96.1839   8.5045
 SSY  H5  H  HCH3  0   0.273  46.4378  97.6462   5.2904
 SSY  H6  H  HCH3  0   0.271  46.8358  96.9213   6.8580
 SSY  H7  H  HCH3  0   0.270  46.3536  95.8922   5.5210
 SSY  H8  H  HCR6  0   0.269  46.0022  94.8400   7.6061
 SSY  C1  C  C     0   0.372  44.7366  96.9917   6.4099
 SSY  C8  C  C     0   0.353  40.1678  94.6798   9.7969

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
 SSY  C   C1  single    1.502  0.020  1.502
 SSY  O   C1  double    1.213  0.020  1.213
 SSY  C1  C2  single    1.494  0.020  1.494
 SSY  C2  C7  aromatic  1.390  0.020  1.390
 SSY  C2  C3  aromatic  1.393  0.020  1.393
 SSY  C7  C6  aromatic  1.390  0.020  1.390
 SSY  C3  C4  aromatic  1.385  0.020  1.385
 SSY  C6  N   single    1.404  0.020  1.404
 SSY  C6  C5  aromatic  1.396  0.020  1.396
 SSY  C4  C5  aromatic  1.387  0.020  1.387
 SSY  N   C8  single    1.340  0.020  1.340
 SSY  F2  C9  single    1.332  0.020  1.332
 SSY  F   C9  single    1.334  0.020  1.334
 SSY  C8  O1  double    1.211  0.020  1.211
 SSY  C8  C9  single    1.540  0.020  1.540
 SSY  C9  F1  single    1.329  0.020  1.329
 SSY  C4  H1  single    0.930  0.020  1.080
 SSY  C5  H2  single    0.930  0.020  1.080
 SSY  C7  H3  single    0.930  0.020  1.080
 SSY  N   H4  single    0.860  0.020  1.020
 SSY  C   H5  single    0.970  0.020  1.090
 SSY  C   H6  single    0.970  0.020  1.090
 SSY  C   H7  single    0.970  0.020  1.090
 SSY  C3  H8  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
 SSY  H1  C4  C3  119.77  3.000
 SSY  H1  C4  C5  118.91  3.000
 SSY  C3  C4  C5  121.32  3.000
 SSY  H2  C5  C6  121.45  3.000
 SSY  H2  C5  C4  119.34  3.000
 SSY  C6  C5  C4  119.21  3.000
 SSY  N   C6  C7  116.25  3.000
 SSY  N   C6  C5  124.18  3.000
 SSY  C7  C6  C5  119.57  3.000
 SSY  H3  C7  C2  119.38  3.000
 SSY  H3  C7  C6  119.66  3.000
 SSY  C2  C7  C6  120.96  3.000
 SSY  H4  N   C8  117.28  3.000
 SSY  H4  N   C6  114.37  3.000
 SSY  C8  N   C6  128.34  3.000
 SSY  H7  C   H6  107.04  3.000
 SSY  H7  C   H5  108.79  3.000
 SSY  H6  C   H5  108.89  3.000
 SSY  H7  C   C1  110.85  3.000
 SSY  H6  C   C1  110.81  3.000
 SSY  H5  C   C1  110.37  3.000
 SSY  C3  C2  C1  122.11  3.000
 SSY  C3  C2  C7  119.34  3.000
 SSY  C1  C2  C7  118.55  3.000
 SSY  H8  C3  C2  121.19  3.000
 SSY  H8  C3  C4  119.21  3.000
 SSY  C2  C3  C4  119.60  3.000
 SSY  F2  C9  F1  108.01  3.000
 SSY  F1  C9  F   108.00  3.000
 SSY  F2  C9  F   107.85  3.000
 SSY  F1  C9  C8  109.64  3.000
 SSY  F   C9  C8  113.74  3.000
 SSY  F2  C9  C8  109.43  3.000
 SSY  C2  C1  O   120.26  3.000
 SSY  C2  C1  C   118.12  3.000
 SSY  O   C1  C   121.62  3.000
 SSY  O1  C8  C9  117.40  3.000
 SSY  C9  C8  N   114.83  3.000
 SSY  O1  C8  N   127.77  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
 SSY  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 SSY  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 SSY  CONST_03  C2  C7  C6  C5     0.00   0.0  0
 SSY  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 SSY  CONST_05  C3  C2  C7  C6     0.00   0.0  0
 SSY  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 SSY  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 SSY  CONST_08  N   C6  C5  C4   180.00   0.0  0
 SSY  CONST_09  C1  C2  C7  C6   180.00   0.0  0
 SSY  CONST_10  C2  C7  C6  N    180.00   0.0  0
 SSY  CONST_11  H3  C7  C6  C5   180.00   0.0  0
 SSY  CONST_12  H8  C3  C4  C5   180.00   0.0  0
 SSY  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 SSY  CONST_14  H2  C5  C6  C7   180.00   0.0  0
 SSY  CONST_15  C8  N   C6  C5     0.00   0.0  0
 SSY  CONST_16  C8  N   C6  C7   180.00   0.0  0
 SSY  CONST_17  H4  N   C6  C5   180.00   0.0  0
 SSY  CONST_18  O1  C8  N   C6     0.00   0.0  0
 SSY  CONST_19  C9  C8  N   C6   180.00   0.0  0
 SSY  Var_01    C   C1  C2  C7  -179.62  30.0  2
 SSY  Var_02    H5  C   C1  C2   179.65  30.0  3
 SSY  Var_03    F2  C9  C8  N    112.16  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
 SSY  plan-1  C4  0.020
 SSY  plan-1  C5  0.020
 SSY  plan-1  C6  0.020
 SSY  plan-1  C7  0.020
 SSY  plan-1  N   0.020
 SSY  plan-1  C2  0.020
 SSY  plan-1  C3  0.020
 SSY  plan-1  H1  0.020
 SSY  plan-1  H2  0.020
 SSY  plan-1  H3  0.020
 SSY  plan-1  H8  0.020
 SSY  plan-1  C1  0.020
 SSY  plan-2  C6  0.020
 SSY  plan-2  N   0.020
 SSY  plan-2  C9  0.020
 SSY  plan-2  O1  0.020
 SSY  plan-2  H4  0.020
 SSY  plan-2  C8  0.020
 SSY  plan-3  C   0.020
 SSY  plan-3  O   0.020
 SSY  plan-3  C2  0.020
 SSY  plan-3  C1  0.020

