# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:28:52 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CC(=O)N1CCNCC1
#
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
 S7A  S7A  3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one  ligand  24  13  .  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_S7A
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
 S7A  N1   N  NH1   0  -0.580  38.6180  -0.4167  74.9422
 S7A  C4   C  CH2   0  -0.315  39.9770   0.0873  74.8464
 S7A  C5   C  CH2   0  -0.308  37.6818   0.4547  74.2559
 S7A  C6   C  CH2   0  -0.326  37.7976   1.9199  74.6700
 S7A  N    N  NT    0  -0.460  39.1730   2.3699  74.5254
 S7A  C    C  CT    0   1.027  39.0691   5.2768  72.1605
 S7A  O    O  O     0  -0.495  40.7776   3.6817  73.6298
 S7A  C1   C  CH2   0  -0.831  38.5225   4.1415  72.9862
 S7A  C2   C  C     0   0.572  39.5987   3.3764  73.7419
 S7A  C3   C  CH2   0  -0.318  40.1194   1.5473  75.2651
 S7A  F    F  F     0  -0.314  38.0653   5.9074  71.5255
 S7A  F1   F  F     0  -0.309  39.6946   6.2049  72.8933
 S7A  F2   F  F     0  -0.308  39.9224   4.8741  71.2127
 S7A  H1   H  HNH1  0   0.346  38.3543  -0.4865  75.9187
 S7A  H3   H  HCH2  0   0.246  40.6335  -0.5308  75.4608
 S7A  H4   H  HCH2  0   0.228  40.3140  -0.0180  73.8100
 S7A  H5   H  HCH2  0   0.229  37.8561   0.3765  73.1777
 S7A  H6   H  HCH2  0   0.247  36.6638   0.1096  74.4440
 S7A  H7   H  HCH2  0   0.275  37.1147   2.5280  74.0833
 S7A  H8   H  HCH2  0   0.249  37.5026   2.0311  75.7190
 S7A  H9   H  HCH2  0   0.319  37.7853   4.5559  73.6785
 S7A  H10  H  HCH2  0   0.317  37.9783   3.4734  72.3141
 S7A  H11  H  HCH2  0   0.264  41.1309   1.9038  75.0894
 S7A  H12  H  HCH2  0   0.243  39.9107   1.6518  76.3357

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
 S7A  F2  C    single  1.337  0.020  1.337
 S7A  F   C    single  1.345  0.020  1.345
 S7A  C   F1   single  1.338  0.020  1.338
 S7A  C   C1   single  1.506  0.020  1.506
 S7A  C1  C2   single  1.521  0.020  1.521
 S7A  O   C2   double  1.223  0.020  1.223
 S7A  C2  N    single  1.345  0.020  1.345
 S7A  C5  N1   single  1.452  0.020  1.452
 S7A  C5  C6   single  1.527  0.020  1.527
 S7A  N   C6   single  1.454  0.020  1.454
 S7A  N   C3   single  1.456  0.020  1.456
 S7A  N1  C4   single  1.453  0.020  1.453
 S7A  C4  C3   single  1.526  0.020  1.526
 S7A  N1  H1   single  0.890  0.020  1.040
 S7A  C4  H3   single  0.970  0.020  1.090
 S7A  C4  H4   single  0.970  0.020  1.090
 S7A  C5  H5   single  0.970  0.020  1.090
 S7A  C5  H6   single  0.970  0.020  1.090
 S7A  C6  H7   single  0.970  0.020  1.090
 S7A  C6  H8   single  0.970  0.020  1.090
 S7A  C1  H9   single  0.970  0.020  1.090
 S7A  C1  H10  single  0.970  0.020  1.090
 S7A  C3  H11  single  0.970  0.020  1.090
 S7A  C3  H12  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
 S7A  H1   N1  C5   109.21  3.000
 S7A  H1   N1  C4   109.31  3.000
 S7A  C5   N1  C4   111.34  3.000
 S7A  H4   C4  H3   107.06  3.000
 S7A  H4   C4  C3   108.85  3.000
 S7A  H3   C4  C3   109.36  3.000
 S7A  H4   C4  N1   108.48  3.000
 S7A  H3   C4  N1   109.22  3.000
 S7A  C3   C4  N1   113.66  3.000
 S7A  H6   C5  H5   107.20  3.000
 S7A  H6   C5  C6   109.12  3.000
 S7A  H5   C5  C6   108.88  3.000
 S7A  H6   C5  N1   109.28  3.000
 S7A  H5   C5  N1   108.66  3.000
 S7A  C6   C5  N1   113.51  3.000
 S7A  H8   C6  H7   106.92  3.000
 S7A  H8   C6  N    108.57  3.000
 S7A  H7   C6  N    111.57  3.000
 S7A  H8   C6  C5   109.68  3.000
 S7A  H7   C6  C5   110.06  3.000
 S7A  N    C6  C5   109.98  3.000
 S7A  C3   N   C2   120.87  3.000
 S7A  C3   N   C6   112.92  3.000
 S7A  C2   N   C6   126.08  3.000
 S7A  F2   C   F1   107.38  3.000
 S7A  F1   C   F    106.40  3.000
 S7A  F2   C   F    106.43  3.000
 S7A  F1   C   C1   113.09  3.000
 S7A  F    C   C1   109.96  3.000
 S7A  F2   C   C1   113.14  3.000
 S7A  H10  C1  H9   106.59  3.000
 S7A  H10  C1  C2   110.50  3.000
 S7A  H9   C1  C2   110.68  3.000
 S7A  H10  C1  C    107.72  3.000
 S7A  H9   C1  C    107.83  3.000
 S7A  C2   C1  C    113.24  3.000
 S7A  C1   C2  O    120.72  3.000
 S7A  O    C2  N    123.06  3.000
 S7A  C1   C2  N    116.22  3.000
 S7A  H12  C3  H11  107.69  3.000
 S7A  H12  C3  N    108.59  3.000
 S7A  H11  C3  N    109.73  3.000
 S7A  H12  C3  C4   109.98  3.000
 S7A  H11  C3  C4   110.88  3.000
 S7A  N    C3  C4   109.91  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
 S7A  CONST_01  C1  C2  N   C6    0.00   0.0  0
 S7A  CONST_02  O   C2  N   C6  180.00   0.0  0
 S7A  CONST_03  C3  N   C2  O     0.00   0.0  0
 S7A  CONST_04  C3  N   C2  C1  180.00   0.0  0
 S7A  Var_01    N   C6  C5  N1   53.43  30.0  1
 S7A  Var_02    N   C3  C4  N1  -53.25  30.0  1
 S7A  Var_03    C6  C5  N1  C4  -51.55  30.0  1
 S7A  Var_04    C6  N   C3  C4   55.56  30.0  1
 S7A  Var_05    C3  C4  N1  C5   51.54  30.0  1
 S7A  Var_06    C   C1  C2  N   178.40  30.0  1
 S7A  Var_07    F2  C   C1  C2   61.29  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
 S7A  plan-1  C6  0.020
 S7A  plan-1  N   0.020
 S7A  plan-1  O   0.020
 S7A  plan-1  C1  0.020
 S7A  plan-1  C2  0.020
 S7A  plan-1  C3  0.020

