# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:35:16 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(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
 KPQ  KPQ  1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide  ligand  19  17  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KPQ
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
 KPQ  C2  C  CT    0   0.527  -0.3754  5.8030  84.7760
 KPQ  F8  F  F     0  -0.288  -1.5174  7.7851  85.4066
 KPQ  C3  C  CT    0   0.975  -0.9116  7.2038  84.3797
 KPQ  F6  F  F     0  -0.285  -1.7622  7.1180  83.3683
 KPQ  F7  F  F     0  -0.289   0.1101  7.9622  84.0061
 KPQ  F4  F  F     0  -0.313   0.0962  5.2206  83.6619
 KPQ  F5  F  F     0  -0.310   0.6383  5.9840  85.6335
 KPQ  C1  C  CT    0   0.597  -1.4174  4.8622  85.4400
 KPQ  F2  F  F     0  -0.306  -1.6409  5.3000  86.6892
 KPQ  F3  F  F     0  -0.302  -2.5671  4.9277  84.7537
 KPQ  C   C  CT    0   0.487  -0.9850  3.3761  85.5088
 KPQ  F   F  F     0  -0.294  -1.1609  2.8112  84.3117
 KPQ  F1  F  F     0  -0.296   0.3031  3.2741  85.8551
 KPQ  S   S  S     0   1.343  -1.9651  2.3915  86.7503
 KPQ  O   O  OS    0  -0.625  -1.4246  2.7426  88.0434
 KPQ  O1  O  OS    0  -0.627  -3.3494  2.6160  86.3981
 KPQ  N   N  NC2   0  -0.888  -1.5289  0.8926  86.3740
 KPQ  H1  H  HNC2  0   0.449  -0.8897  0.4077  86.9885
 KPQ  H2  H  HNC2  0   0.448  -2.1545  0.3272  85.8169

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
 KPQ  F6  C3  single  1.324  0.020  1.324
 KPQ  F4  C2  single  1.343  0.020  1.343
 KPQ  F7  C3  single  1.326  0.020  1.326
 KPQ  F   C   single  1.335  0.020  1.335
 KPQ  C3  C2  single  1.551  0.020  1.551
 KPQ  C3  F8  single  1.326  0.020  1.326
 KPQ  F3  C1  single  1.341  0.020  1.341
 KPQ  C2  C1  single  1.553  0.020  1.553
 KPQ  C2  F5  single  1.340  0.020  1.340
 KPQ  C1  C   single  1.549  0.020  1.549
 KPQ  C1  F2  single  1.342  0.020  1.342
 KPQ  C   F1  single  1.338  0.020  1.338
 KPQ  C   S   single  1.863  0.020  1.863
 KPQ  N   S   single  1.606  0.020  1.606
 KPQ  O1  S   double  1.446  0.020  1.446
 KPQ  S   O   double  1.445  0.020  1.445
 KPQ  N   H1  single  0.890  0.020  1.040
 KPQ  N   H2  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
 KPQ  C1  C2  F5  108.41  3.000
 KPQ  F5  C2  F4  108.89  3.000
 KPQ  C1  C2  F4  109.13  3.000
 KPQ  F5  C2  C3  107.64  3.000
 KPQ  C1  C2  C3  115.11  3.000
 KPQ  F4  C2  C3  107.52  3.000
 KPQ  F7  C3  F6  108.46  3.000
 KPQ  F7  C3  F8  108.62  3.000
 KPQ  F6  C3  F8  109.04  3.000
 KPQ  F8  C3  C2  110.84  3.000
 KPQ  F7  C3  C2  108.79  3.000
 KPQ  F6  C3  C2  111.02  3.000
 KPQ  C   C1  F3  108.00  3.000
 KPQ  C   C1  F2  108.55  3.000
 KPQ  F3  C1  F2  108.52  3.000
 KPQ  F2  C1  C2  108.18  3.000
 KPQ  C   C1  C2  114.38  3.000
 KPQ  F3  C1  C2  109.08  3.000
 KPQ  S   C   F1  107.08  3.000
 KPQ  S   C   F   107.73  3.000
 KPQ  F1  C   F   109.07  3.000
 KPQ  S   C   C1  112.93  3.000
 KPQ  F1  C   C1  110.69  3.000
 KPQ  F   C   C1  109.22  3.000
 KPQ  N   S   O1  110.36  3.000
 KPQ  O1  S   O   122.58  3.000
 KPQ  N   S   O   109.57  3.000
 KPQ  O   S   C   105.73  3.000
 KPQ  O1  S   C   105.03  3.000
 KPQ  N   S   C   101.20  3.000
 KPQ  H2  N   H1  117.28  3.000
 KPQ  H2  N   S   118.89  3.000
 KPQ  H1  N   S   118.50  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
 KPQ  Var_01  F   C   C1  C2  -78.29  30.0  3
 KPQ  Var_02  F4  C2  C3  F8  173.67  30.0  3
 KPQ  Var_03  F3  C1  C2  C3   44.53  30.0  3
 KPQ  Var_04  N   S   C   C1  168.45  30.0  3
 KPQ  Var_05  H1  N   S   C   105.70  30.0  3

