# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:25:22 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-(cyclohexylselanyl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc([Se]C2CCCCC2)cc1
#
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
 FQY  FQY  4-(cyclohexylselanyl)benzene-1-sulfonamide  ligand  34  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FQY
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
 FQY  C4   C   CR16  0  -0.217   2.2313   0.6109  -1.6188
 FQY  C6   C   CR16  0  -0.195   1.7709  -0.2319   0.5968
 FQY  C5   C   CR16  0  -0.273   0.8856   0.8989  -1.7814
 FQY  C7   C   CR16  0  -0.259   0.4322   0.0741   0.4361
 FQY  C3   C   CR6   0  -0.227   2.6647   0.0418  -0.4314
 FQY  C8   C   CR6   0  -0.122  -0.0242   0.6341  -0.7588
 FQY  C13  C   CH2   0  -0.431  -4.8085  -2.2417   0.5947
 FQY  C12  C   CH2   0  -0.432  -5.0620  -0.7833   0.9595
 FQY  C14  C   CH2   0  -0.434  -3.3186  -2.5633   0.6271
 FQY  C11  C   CH2   0  -0.426  -4.2668   0.1668   0.0642
 FQY  C15  C   CH2   0  -0.409  -2.5260  -1.6181  -0.2756
 FQY  C10  C   CH1   0  -0.423  -2.7777  -0.1712   0.1273
 FQY  N16  N   NC2   0  -0.886   4.8338   0.7480   0.8990
 FQY  O1   O   OS    0  -0.667   4.4761  -1.6645   0.4475
 FQY  O17  O   OS    0  -0.652   5.0334  -0.2058  -1.5045
 FQY  S2   S   S     0   1.360   4.3678  -0.3749  -0.2196
 FQY  SE9  SE  SE    0   0.151  -1.8388   1.1080  -1.0444
 FQY  H1   H   HCR6  0   0.287   2.9225   0.8195  -2.4236
 FQY  H2   H   HCR6  0   0.288   2.1081  -0.6707   1.5265
 FQY  H3   H   HCR6  0   0.279   0.5531   1.3223  -2.7207
 FQY  H4   H   HCR6  0   0.281  -0.2457  -0.1235   1.2553
 FQY  H6   H   HCH2  0   0.213  -5.2003  -2.4389  -0.4089
 FQY  H7   H   HCH2  0   0.237  -6.1260  -0.5481   0.8838
 FQY  H8   H   HCH2  0   0.218  -4.7790  -0.6144   2.0037
 FQY  H9   H   HCH2  0   0.216  -2.9487  -2.4817   1.6547
 FQY  H10  H   HCH2  0   0.237  -3.1424  -3.5953   0.3157
 FQY  H11  H   HCH2  0   0.230  -4.6241   0.0739  -0.9672
 FQY  H12  H   HCH2  0   0.249  -4.4426   1.1999   0.3734
 FQY  H13  H   HCH2  0   0.244  -1.4626  -1.8627  -0.2264
 FQY  H14  H   HCH2  0   0.227  -2.8366  -1.7613  -1.3155
 FQY  H15  H   HCH1  0   0.271  -2.4289   0.0009   1.1506
 FQY  H16  H   HNC2  0   0.419   5.7027   0.4807   1.3526
 FQY  H17  H   HNC2  0   0.415   4.9185   1.6798   0.5054
 FQY  H5   H   HCH2  0   0.232  -5.3521  -2.9001   1.2761

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
 FQY  C11  C12  single    1.529  0.020  1.529
 FQY  C11  C10  single    1.528  0.020  1.528
 FQY  SE9  C10  single    1.972  0.020  1.972
 FQY  SE9  C8   single    1.897  0.020  1.897
 FQY  C12  C13  single    1.525  0.020  1.525
 FQY  C10  C15  single    1.523  0.020  1.523
 FQY  C8   C5   aromatic  1.394  0.020  1.394
 FQY  C8   C7   aromatic  1.396  0.020  1.396
 FQY  C5   C4   aromatic  1.386  0.020  1.386
 FQY  C13  C14  single    1.525  0.020  1.525
 FQY  C7   C6   aromatic  1.383  0.020  1.383
 FQY  C15  C14  single    1.529  0.020  1.529
 FQY  C4   C3   aromatic  1.386  0.020  1.386
 FQY  C6   C3   aromatic  1.390  0.020  1.390
 FQY  C3   S2   single    1.766  0.020  1.766
 FQY  N16  S2   single    1.652  0.020  1.652
 FQY  O17  S2   double    1.457  0.020  1.457
 FQY  S2   O1   double    1.456  0.020  1.456
 FQY  C4   H1   single    0.930  0.020  1.080
 FQY  C6   H2   single    0.930  0.020  1.080
 FQY  C5   H3   single    0.930  0.020  1.080
 FQY  C7   H4   single    0.930  0.020  1.080
 FQY  C13  H5   single    0.970  0.020  1.090
 FQY  C13  H6   single    0.970  0.020  1.090
 FQY  C12  H7   single    0.970  0.020  1.090
 FQY  C12  H8   single    0.970  0.020  1.090
 FQY  C14  H9   single    0.970  0.020  1.090
 FQY  C14  H10  single    0.970  0.020  1.090
 FQY  C11  H11  single    0.970  0.020  1.090
 FQY  C11  H12  single    0.970  0.020  1.090
 FQY  C15  H13  single    0.970  0.020  1.090
 FQY  C15  H14  single    0.970  0.020  1.090
 FQY  C10  H15  single    0.970  0.020  1.090
 FQY  N16  H16  single    0.890  0.020  1.040
 FQY  N16  H17  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
 FQY  H1   C4   C3   121.12  3.000
 FQY  H1   C4   C5   119.57  3.000
 FQY  C3   C4   C5   119.31  3.000
 FQY  H2   C6   C3   121.01  3.000
 FQY  H2   C6   C7   119.43  3.000
 FQY  C3   C6   C7   119.55  3.000
 FQY  H3   C5   C8   120.68  3.000
 FQY  H3   C5   C4   118.77  3.000
 FQY  C8   C5   C4   120.54  3.000
 FQY  H4   C7   C8   121.11  3.000
 FQY  H4   C7   C6   118.58  3.000
 FQY  C8   C7   C6   120.31  3.000
 FQY  S2   C3   C6   119.01  3.000
 FQY  S2   C3   C4   120.08  3.000
 FQY  C6   C3   C4   120.90  3.000
 FQY  SE9  C8   C7   122.79  3.000
 FQY  C7   C8   C5   119.38  3.000
 FQY  SE9  C8   C5   117.79  3.000
 FQY  H6   C13  H5   106.56  3.000
 FQY  H6   C13  C14  109.34  3.000
 FQY  H5   C13  C14  110.24  3.000
 FQY  H6   C13  C12  109.39  3.000
 FQY  H5   C13  C12  110.16  3.000
 FQY  C14  C13  C12  111.05  3.000
 FQY  H8   C12  H7   106.54  3.000
 FQY  H8   C12  C11  109.16  3.000
 FQY  H7   C12  C11  109.41  3.000
 FQY  H8   C12  C13  109.44  3.000
 FQY  H7   C12  C13  110.57  3.000
 FQY  C11  C12  C13  111.59  3.000
 FQY  H10  C14  H9   106.47  3.000
 FQY  H10  C14  C15  109.40  3.000
 FQY  H9   C14  C15  109.45  3.000
 FQY  H10  C14  C13  110.54  3.000
 FQY  H9   C14  C13  109.53  3.000
 FQY  C15  C14  C13  111.33  3.000
 FQY  H12  C11  H11  107.11  3.000
 FQY  H12  C11  C10  110.75  3.000
 FQY  H11  C11  C10  109.75  3.000
 FQY  H12  C11  C12  109.77  3.000
 FQY  H11  C11  C12  109.21  3.000
 FQY  C10  C11  C12  110.20  3.000
 FQY  H14  C15  H13  106.85  3.000
 FQY  H14  C15  C10  109.19  3.000
 FQY  H13  C15  C10  111.21  3.000
 FQY  H14  C15  C14  109.45  3.000
 FQY  H13  C15  C14  109.86  3.000
 FQY  C10  C15  C14  110.21  3.000
 FQY  H15  C10  SE9  107.55  3.000
 FQY  H15  C10  C15  110.12  3.000
 FQY  SE9  C10  C15  112.35  3.000
 FQY  H15  C10  C11  108.31  3.000
 FQY  C15  C10  C11  111.12  3.000
 FQY  SE9  C10  C11  107.21  3.000
 FQY  H17  N16  H16  110.08  3.000
 FQY  H17  N16  S2   112.64  3.000
 FQY  H16  N16  S2   111.39  3.000
 FQY  O17  S2   O1   118.22  3.000
 FQY  O1   S2   N16  105.72  3.000
 FQY  O17  S2   N16  112.92  3.000
 FQY  O1   S2   C3   109.61  3.000
 FQY  O17  S2   C3   107.90  3.000
 FQY  N16  S2   C3   101.12  3.000
 FQY  C10  SE9  C8   101.77  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
 FQY  CONST_01  C7   C8   C5   C4     0.00   0.0  0
 FQY  CONST_02  C7   C6   C3   C4     0.00   0.0  0
 FQY  CONST_03  C5   C8   C7   C6     0.00   0.0  0
 FQY  CONST_04  C5   C4   C3   C6     0.00   0.0  0
 FQY  CONST_05  C8   C5   C4   C3     0.00   0.0  0
 FQY  CONST_06  C8   C7   C6   C3     0.00   0.0  0
 FQY  CONST_07  SE9  C8   C5   C4   180.00   0.0  0
 FQY  CONST_08  SE9  C8   C7   C6   180.00   0.0  0
 FQY  CONST_09  S2   C3   C4   C5   180.00   0.0  0
 FQY  CONST_10  S2   C3   C6   C7   180.00   0.0  0
 FQY  CONST_11  H2   C6   C3   C4   180.00   0.0  0
 FQY  CONST_12  H1   C4   C3   C6   180.00   0.0  0
 FQY  CONST_13  H4   C7   C8   C5   180.00   0.0  0
 FQY  CONST_14  H3   C5   C8   C7   180.00   0.0  0
 FQY  Var_01    C10  C11  C12  C13  -55.78  30.0  1
 FQY  Var_02    C10  C15  C14  C13   56.53  30.0  1
 FQY  Var_03    C15  C14  C13  C12  -55.32  30.0  1
 FQY  Var_04    C11  C12  C13  C14   55.06  30.0  1
 FQY  Var_05    N16  S2   C3   C4   110.14  30.0  2
 FQY  Var_06    H16  N16  S2   C3   162.23  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
 FQY  chir_01  C10  C11  SE9  C15  positiv

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
 FQY  plan-1  C4   0.020
 FQY  plan-1  C6   0.020
 FQY  plan-1  C5   0.020
 FQY  plan-1  C7   0.020
 FQY  plan-1  C3   0.020
 FQY  plan-1  C8   0.020
 FQY  plan-1  S2   0.020
 FQY  plan-1  SE9  0.020
 FQY  plan-1  H1   0.020
 FQY  plan-1  H2   0.020
 FQY  plan-1  H3   0.020
 FQY  plan-1  H4   0.020

