# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 17:50:26 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)[S](=O)(=O)NC[C@@H]1CCCN1
#
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
 9H8  9H8  1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide  ligand  25  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9H8
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
 9H8  C1   C  CH2   0  -0.488   3.8622  -1.0446  -0.1816
 9H8  C2   C  CH2   0  -0.462   3.6221   0.0172  -1.2522
 9H8  C3   C  CH1   0  -0.133   2.5146   0.8657  -0.6295
 9H8  N1   N  NH1   0  -0.624   2.7543   0.8379   0.8134
 9H8  C4   C  CH2   0  -0.269   3.6554  -0.2815   1.1311
 9H8  C5   C  CH2   0  -0.256   1.1349   0.2744  -0.9412
 9H8  N2   N  NC1   0  -0.754   0.1983   0.8748   0.0002
 9H8  S1   S  S     0   1.282  -1.3933   0.7380  -0.0793
 9H8  O1   O  OS    0  -0.639  -1.9890   1.6004   0.9179
 9H8  O2   O  OS    0  -0.638  -1.8208   0.7600  -1.4617
 9H8  C6   C  CT    0   0.834  -1.7862  -0.9724   0.5014
 9H8  F1   F  F     0  -0.279  -3.0971  -1.1150   0.6177
 9H8  F2   F  F     0  -0.281  -1.3276  -1.8648  -0.3653
 9H8  F3   F  F     0  -0.282  -1.2181  -1.1847   1.6798
 9H8  H1   H  HCH2  0   0.233   3.1378  -1.8561  -0.2770
 9H8  H2   H  HCH2  0   0.250   4.8534  -1.4932  -0.2424
 9H8  H3   H  HCH2  0   0.243   4.5167   0.6274  -1.3928
 9H8  H4   H  HCH2  0   0.245   3.3482  -0.4006  -2.2227
 9H8  H5   H  HCH1  0   0.264   2.5271   1.8986  -0.9830
 9H8  H6   H  HNH1  0   0.367   3.1576   1.7119   1.1147
 9H8  H8   H  HCH2  0   0.223   3.2326  -0.9238   1.9064
 9H8  H9   H  HCH2  0   0.225   4.6089   0.0940   1.5096
 9H8  H10  H  HCH2  0   0.271   0.8486   0.5181  -1.9627
 9H8  H11  H  HCH2  0   0.241   1.1554  -0.8151  -0.8431
 9H8  H12  H  HNC1  0   0.427   0.6126   1.0182   0.9237

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
 9H8  O2  S1   double  1.447  0.020  1.447
 9H8  F1  C6   single  1.324  0.020  1.324
 9H8  N2  S1   single  1.600  0.020  1.600
 9H8  N2  C5   single  1.457  0.020  1.457
 9H8  F2  C6   single  1.326  0.020  1.326
 9H8  C3  N1   single  1.463  0.020  1.463
 9H8  C3  C5   single  1.533  0.020  1.533
 9H8  C3  C2   single  1.528  0.020  1.528
 9H8  S1  C6   single  1.849  0.020  1.849
 9H8  S1  O1   double  1.447  0.020  1.447
 9H8  N1  C4   single  1.472  0.020  1.472
 9H8  C6  F3   single  1.325  0.020  1.325
 9H8  C2  C1   single  1.527  0.020  1.527
 9H8  C4  C1   single  1.532  0.020  1.532
 9H8  C1  H1   single  0.970  0.020  1.090
 9H8  C1  H2   single  0.970  0.020  1.090
 9H8  C2  H3   single  0.970  0.020  1.090
 9H8  C2  H4   single  0.970  0.020  1.090
 9H8  C3  H5   single  0.970  0.020  1.090
 9H8  N1  H6   single  0.890  0.020  1.040
 9H8  C4  H8   single  0.970  0.020  1.090
 9H8  C4  H9   single  0.970  0.020  1.090
 9H8  C5  H10  single  0.970  0.020  1.090
 9H8  C5  H11  single  0.970  0.020  1.090
 9H8  N2  H12  single  0.890  0.020  1.040

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
 9H8  H2   C1  H1   107.01  3.000
 9H8  H2   C1  C4   112.06  3.000
 9H8  H1   C1  C4   110.82  3.000
 9H8  H2   C1  C2   112.97  3.000
 9H8  H1   C1  C2   110.57  3.000
 9H8  C4   C1  C2   103.48  3.000
 9H8  H4   C2  H3   107.76  3.000
 9H8  H4   C2  C3   113.14  3.000
 9H8  H3   C2  C3   109.63  3.000
 9H8  H4   C2  C1   113.37  3.000
 9H8  H3   C2  C1   110.50  3.000
 9H8  C3   C2  C1   102.38  3.000
 9H8  H5   C3  C5   108.03  3.000
 9H8  H5   C3  N1   109.60  3.000
 9H8  C5   C3  N1   109.91  3.000
 9H8  H5   C3  C2   112.65  3.000
 9H8  C5   C3  C2   110.81  3.000
 9H8  N1   C3  C2   105.82  3.000
 9H8  H6   N1  C4   110.48  3.000
 9H8  H6   N1  C3   110.10  3.000
 9H8  C4   N1  C3   109.13  3.000
 9H8  H9   C4  H8   107.10  3.000
 9H8  H9   C4  N1   110.35  3.000
 9H8  H8   C4  N1   111.32  3.000
 9H8  H9   C4  C1   110.50  3.000
 9H8  H8   C4  C1   111.57  3.000
 9H8  N1   C4  C1   106.05  3.000
 9H8  H11  C5  H10  108.19  3.000
 9H8  H11  C5  N2   111.37  3.000
 9H8  H10  C5  N2   110.17  3.000
 9H8  H11  C5  C3   110.42  3.000
 9H8  H10  C5  C3   109.94  3.000
 9H8  N2   C5  C3   106.75  3.000
 9H8  H12  N2  S1   117.40  3.000
 9H8  H12  N2  C5   112.39  3.000
 9H8  S1   N2  C5   124.90  3.000
 9H8  C6   S1  O2   104.56  3.000
 9H8  C6   S1  O1   104.33  3.000
 9H8  O2   S1  O1   121.85  3.000
 9H8  O1   S1  N2   108.94  3.000
 9H8  C6   S1  N2   105.96  3.000
 9H8  O2   S1  N2   109.88  3.000
 9H8  F3   C6  F2   108.97  3.000
 9H8  F3   C6  F1   109.22  3.000
 9H8  F2   C6  F1   109.12  3.000
 9H8  F3   C6  S1   109.66  3.000
 9H8  F2   C6  S1   110.12  3.000
 9H8  F1   C6  S1   109.74  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
 9H8  Var_01  C3  N1  C4  C1   -5.42  30.0  1
 9H8  Var_02  N1  C4  C1  C2   25.85  30.0  1
 9H8  Var_03  C4  C1  C2  C3  -35.48  30.0  1
 9H8  Var_04  S1  N2  C5  C3  170.14  30.0  2
 9H8  Var_05  O2  S1  N2  C5  -37.05  30.0  3
 9H8  Var_06  F1  C6  S1  N2  172.60  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9H8  chir_01  C3  N1  C5  C2  positiv

