# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:48:32 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
#
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
 L1Q  L1Q  2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide  ligand  26  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 OK
;

data_comp_L1Q
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
 L1Q  C4  C  CR6   0   0.420  16.2813   3.5176  13.6380
 L1Q  C5  C  CR6   0   0.537  15.8642   2.4175  14.3573
 L1Q  C6  C  CR6   0  -0.655  15.2995   2.5578  15.6192
 L1Q  C7  C  CR6   0   0.485  15.1587   3.8430  16.1253
 L1Q  C8  C  CR6   0   0.419  15.5805   4.9326  15.3836
 L1Q  N   N  NC2   0  -0.883  16.2034   0.3242  16.6802
 L1Q  C   C  CH3   0  -0.667  19.1090   5.4778  13.7753
 L1Q  O   O  OS    0  -0.625  14.1900   1.5092  17.7486
 L1Q  C1  C  CH2   0  -0.430  17.9962   6.5106  13.8747
 L1Q  C3  C  CR6   0  -0.275  16.1514   4.8079  14.1289
 L1Q  F   F  F     0  -0.291  16.8279   3.3130  12.4401
 L1Q  F1  F  F     0  -0.279  16.0285   1.2125  13.8288
 L1Q  F2  F  F     0  -0.274  14.6309   4.0787  17.3161
 L1Q  F3  F  F     0  -0.291  15.4244   6.1454  15.9154
 L1Q  O1  O  OS    0  -0.644  13.9728   0.2928  15.5778
 L1Q  S   S  S     0   1.393  14.7690   1.0931  16.4877
 L1Q  H1  H  HNC2  0   0.426  16.7158   0.6185  17.5042
 L1Q  H2  H  HNC2  0   0.429  16.1150  -0.6853  16.6313
 L1Q  H3  H  HCH3  0   0.239  20.0556   5.8999  14.1126
 L1Q  H4  H  HCH3  0   0.222  18.9072   4.6025  14.3950
 L1Q  H5  H  HCH3  0   0.224  19.2478   5.1376  12.7482
 L1Q  H6  H  HCH2  0   0.244  18.2599   7.3914  13.2854
 L1Q  H7  H  HCH2  0   0.232  17.9016   6.8540  14.9072
 L1Q  H8  H  HCH2  0   0.274  15.8991   6.8081  13.4555
 L1Q  H9  H  HCH2  0   0.266  16.7079   5.7700  12.3102
 L1Q  C2  C  CH2   0  -0.493  16.6370   6.0094  13.3710

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
 L1Q  F   C4  single    1.333  0.020  1.333
 L1Q  C2  C1  single    1.534  0.020  1.534
 L1Q  C2  C3  single    1.501  0.020  1.501
 L1Q  C   C1  single    1.521  0.020  1.521
 L1Q  C4  C3  aromatic  1.387  0.020  1.387
 L1Q  C4  C5  aromatic  1.379  0.020  1.379
 L1Q  C3  C8  aromatic  1.384  0.020  1.384
 L1Q  F1  C5  single    1.326  0.020  1.326
 L1Q  C5  C6  aromatic  1.390  0.020  1.390
 L1Q  C8  F3  single    1.333  0.020  1.333
 L1Q  C8  C7  aromatic  1.384  0.020  1.384
 L1Q  C6  C7  aromatic  1.388  0.020  1.388
 L1Q  C6  S   single    1.784  0.020  1.784
 L1Q  C7  F2  single    1.324  0.020  1.324
 L1Q  N   S   single    1.639  0.020  1.639
 L1Q  O1  S   double    1.450  0.020  1.450
 L1Q  S   O   double    1.449  0.020  1.449
 L1Q  N   H1  single    0.890  0.020  1.040
 L1Q  N   H2  single    0.890  0.020  1.040
 L1Q  C   H3  single    0.970  0.020  1.090
 L1Q  C   H4  single    0.970  0.020  1.090
 L1Q  C   H5  single    0.970  0.020  1.090
 L1Q  C1  H6  single    0.970  0.020  1.090
 L1Q  C1  H7  single    0.970  0.020  1.090
 L1Q  C2  H8  single    0.970  0.020  1.090
 L1Q  C2  H9  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
 L1Q  F   C4  C3  119.97  3.000
 L1Q  C3  C4  C5  121.96  3.000
 L1Q  F   C4  C5  118.07  3.000
 L1Q  F1  C5  C6  120.27  3.000
 L1Q  C6  C5  C4  121.07  3.000
 L1Q  F1  C5  C4  118.66  3.000
 L1Q  S   C6  C7  123.54  3.000
 L1Q  S   C6  C5  118.69  3.000
 L1Q  C7  C6  C5  117.76  3.000
 L1Q  F2  C7  C8  117.62  3.000
 L1Q  F2  C7  C6  122.22  3.000
 L1Q  C8  C7  C6  120.16  3.000
 L1Q  F3  C8  C3  119.45  3.000
 L1Q  F3  C8  C7  117.82  3.000
 L1Q  C3  C8  C7  122.73  3.000
 L1Q  H2  N   H1  111.84  3.000
 L1Q  H2  N   S   112.64  3.000
 L1Q  H1  N   S   113.68  3.000
 L1Q  H5  C   H4  107.94  3.000
 L1Q  H5  C   H3  107.56  3.000
 L1Q  H4  C   H3  107.19  3.000
 L1Q  H5  C   C1  111.49  3.000
 L1Q  H4  C   C1  111.85  3.000
 L1Q  H3  C   C1  110.62  3.000
 L1Q  H7  C1  H6  106.11  3.000
 L1Q  H7  C1  C2  109.66  3.000
 L1Q  H6  C1  C2  107.48  3.000
 L1Q  H7  C1  C   109.79  3.000
 L1Q  H6  C1  C   109.61  3.000
 L1Q  C2  C1  C   113.88  3.000
 L1Q  C2  C3  C8  121.26  3.000
 L1Q  C8  C3  C4  116.32  3.000
 L1Q  C2  C3  C4  122.39  3.000
 L1Q  O1  S   O   119.03  3.000
 L1Q  O   S   N   112.48  3.000
 L1Q  O1  S   N   107.18  3.000
 L1Q  O   S   C6  107.87  3.000
 L1Q  O1  S   C6  108.12  3.000
 L1Q  N   S   C6  100.50  3.000
 L1Q  H9  C2  H8  106.28  3.000
 L1Q  H9  C2  C3  109.67  3.000
 L1Q  H8  C2  C3  109.15  3.000
 L1Q  H9  C2  C1  109.50  3.000
 L1Q  H8  C2  C1  109.56  3.000
 L1Q  C3  C2  C1  112.48  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
 L1Q  CONST_01  C7  C8  C3  C4    0.00   0.0  0
 L1Q  CONST_02  C7  C6  C5  C4    0.00   0.0  0
 L1Q  CONST_03  C8  C3  C4  C5    0.00   0.0  0
 L1Q  CONST_04  C8  C7  C6  C5    0.00   0.0  0
 L1Q  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 L1Q  CONST_06  C3  C8  C7  C6    0.00   0.0  0
 L1Q  CONST_07  F3  C8  C3  C4  180.00   0.0  0
 L1Q  CONST_08  S   C6  C5  C4  180.00   0.0  0
 L1Q  CONST_09  C2  C3  C4  C5  180.00   0.0  0
 L1Q  CONST_10  F2  C7  C6  C5  180.00   0.0  0
 L1Q  CONST_11  F   C4  C5  C6  180.00   0.0  0
 L1Q  CONST_12  F3  C8  C7  C6  180.00   0.0  0
 L1Q  CONST_13  C2  C3  C8  C7  180.00   0.0  0
 L1Q  CONST_14  F1  C5  C6  C7  180.00   0.0  0
 L1Q  CONST_15  F   C4  C3  C8  180.00   0.0  0
 L1Q  CONST_16  S   C6  C7  C8  180.00   0.0  0
 L1Q  CONST_17  F1  C5  C4  C3  180.00   0.0  0
 L1Q  CONST_18  F2  C7  C8  C3  180.00   0.0  0
 L1Q  Var_01    C1  C2  C3  C4  -99.78  30.0  2
 L1Q  Var_02    N   S   C6  C5   63.57  30.0  2
 L1Q  Var_03    C3  C2  C1  C    59.52  30.0  1
 L1Q  Var_04    H1  N   S   C6   85.80  30.0  3
 L1Q  Var_05    H3  C   C1  C2  177.96  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
 L1Q  plan-1  C4  0.020
 L1Q  plan-1  C5  0.020
 L1Q  plan-1  C6  0.020
 L1Q  plan-1  C7  0.020
 L1Q  plan-1  C8  0.020
 L1Q  plan-1  C3  0.020
 L1Q  plan-1  F   0.020
 L1Q  plan-1  F1  0.020
 L1Q  plan-1  F2  0.020
 L1Q  plan-1  F3  0.020
 L1Q  plan-1  S   0.020
 L1Q  plan-1  C2  0.020

