# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:01:12 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CC[Se]c1ccc(cc1)[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
 FQV  FQV  4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide  ligand  26  15  .  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_FQV
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
 FQV  C2   C   CSP   0  -0.010  -5.5927   0.7840  -0.2253
 FQV  C3   C   CSP   0   0.184  -4.4092   0.7590  -0.4411
 FQV  C8   C   CR16  0  -0.207   1.5074   0.5125  -0.9749
 FQV  C14  C   CR16  0  -0.198   1.9426  -0.3046   1.2537
 FQV  C7   C   CR16  0  -0.265   0.1439   0.4788  -0.7200
 FQV  C15  C   CR16  0  -0.281   0.5859  -0.3372   1.5050
 FQV  C9   C   CR6   0  -0.228   2.3984   0.1255   0.0118
 FQV  C6   C   CR6   0  -0.118  -0.3261   0.0580   0.5205
 FQV  C1   C   CH3   0  -0.823  -7.0238   0.8147   0.0290
 FQV  C4   C   CH2   0  -0.814  -2.9790   0.7075  -0.6639
 FQV  N12  N   NC2   0  -0.887   4.5907   1.4780   0.5917
 FQV  O11  O   OS    0  -0.667   4.7690  -0.9827   0.3411
 FQV  O13  O   OS    0  -0.651   4.3310   0.3509  -1.7294
 FQV  S10  S   S     0   1.361   4.1365   0.1627  -0.2977
 FQV  SE5  SE  SE    0   0.192  -2.1639  -0.0197   0.9735
 FQV  H1   H   HCR6  0   0.288   1.8555   0.8417  -1.9442
 FQV  H2   H   HCR6  0   0.289   2.6337  -0.6121   2.0274
 FQV  H3   H   HCR6  0   0.285  -0.5295   0.7826  -1.5085
 FQV  H4   H   HCR6  0   0.281   0.2440  -0.6741   2.4758
 FQV  H5   H   HCH3  0   0.269  -7.2624   1.4964   0.8457
 FQV  H6   H   HCH3  0   0.270  -7.5702   1.1466  -0.8541
 FQV  H7   H   HCH3  0   0.269  -7.3939  -0.1744   0.2987
 FQV  H8   H   HCH2  0   0.312  -2.7377   0.0607  -1.5096
 FQV  H9   H   HCH2  0   0.312  -2.5765   1.7036  -0.8598
 FQV  H10  H   HNC2  0   0.420   5.5857   1.4656   0.7956
 FQV  H11  H   HNC2  0   0.415   4.3314   2.3572   0.1563

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
 FQV  SE5  C4   single    1.968  0.020  1.968
 FQV  SE5  C6   single    1.894  0.020  1.894
 FQV  C4   C3   single    1.448  0.020  1.448
 FQV  C6   C15  aromatic  1.399  0.020  1.399
 FQV  C6   C7   aromatic  1.392  0.020  1.392
 FQV  C3   C2   triple    1.203  0.020  1.203
 FQV  C15  C14  aromatic  1.380  0.020  1.380
 FQV  C7   C8   aromatic  1.388  0.020  1.388
 FQV  C2   C1   single    1.454  0.020  1.454
 FQV  C14  C9   aromatic  1.391  0.020  1.391
 FQV  C8   C9   aromatic  1.385  0.020  1.385
 FQV  C9   S10  single    1.766  0.020  1.766
 FQV  N12  S10  single    1.651  0.020  1.651
 FQV  O13  S10  double    1.457  0.020  1.457
 FQV  S10  O11  double    1.456  0.020  1.456
 FQV  C8   H1   single    0.930  0.020  1.080
 FQV  C14  H2   single    0.930  0.020  1.080
 FQV  C7   H3   single    0.930  0.020  1.080
 FQV  C15  H4   single    0.930  0.020  1.080
 FQV  C1   H5   single    0.970  0.020  1.090
 FQV  C1   H6   single    0.970  0.020  1.090
 FQV  C1   H7   single    0.970  0.020  1.090
 FQV  C4   H8   single    0.970  0.020  1.090
 FQV  C4   H9   single    0.970  0.020  1.090
 FQV  N12  H10  single    0.890  0.020  1.040
 FQV  N12  H11  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
 FQV  C1   C2   C3   180.00  3.000
 FQV  C4   C3   C2   180.00  3.000
 FQV  H1   C8   C9   121.11  3.000
 FQV  H1   C8   C7   119.25  3.000
 FQV  C9   C8   C7   119.64  3.000
 FQV  H2   C14  C9   121.13  3.000
 FQV  H2   C14  C15  119.40  3.000
 FQV  C9   C14  C15  119.47  3.000
 FQV  H3   C7   C6   121.67  3.000
 FQV  H3   C7   C8   118.13  3.000
 FQV  C6   C7   C8   120.20  3.000
 FQV  H4   C15  C6   120.86  3.000
 FQV  H4   C15  C14  118.74  3.000
 FQV  C6   C15  C14  120.40  3.000
 FQV  S10  C9   C14  119.04  3.000
 FQV  S10  C9   C8   120.17  3.000
 FQV  C14  C9   C8   120.78  3.000
 FQV  SE5  C6   C15  116.91  3.000
 FQV  C15  C6   C7   119.50  3.000
 FQV  SE5  C6   C7   123.59  3.000
 FQV  H7   C1   H6   107.84  3.000
 FQV  H7   C1   H5   107.93  3.000
 FQV  H6   C1   H5   107.86  3.000
 FQV  H7   C1   C2   111.00  3.000
 FQV  H6   C1   C2   110.98  3.000
 FQV  H5   C1   C2   111.08  3.000
 FQV  H9   C4   H8   108.67  3.000
 FQV  H9   C4   SE5  109.49  3.000
 FQV  H8   C4   SE5  109.51  3.000
 FQV  H9   C4   C3   111.05  3.000
 FQV  H8   C4   C3   111.01  3.000
 FQV  SE5  C4   C3   107.10  3.000
 FQV  H11  N12  H10  110.30  3.000
 FQV  H11  N12  S10  112.87  3.000
 FQV  H10  N12  S10  111.58  3.000
 FQV  O13  S10  O11  118.34  3.000
 FQV  O11  S10  N12  105.71  3.000
 FQV  O13  S10  N12  112.93  3.000
 FQV  O11  S10  C9   109.52  3.000
 FQV  O13  S10  C9   107.83  3.000
 FQV  N12  S10  C9   101.13  3.000
 FQV  C4   SE5  C6   100.82  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
 FQV  CONST_01  C15  C6   C7   C8      0.00   0.0  0
 FQV  CONST_02  C15  C14  C9   C8      0.00   0.0  0
 FQV  CONST_03  C7   C6   C15  C14     0.00   0.0  0
 FQV  CONST_04  C7   C8   C9   C14     0.00   0.0  0
 FQV  CONST_05  C6   C15  C14  C9      0.00   0.0  0
 FQV  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 FQV  CONST_07  SE5  C6   C7   C8    180.00   0.0  0
 FQV  CONST_08  SE5  C6   C15  C14   180.00   0.0  0
 FQV  CONST_09  S10  C9   C8   C7    180.00   0.0  0
 FQV  CONST_10  S10  C9   C14  C15   180.00   0.0  0
 FQV  CONST_11  H2   C14  C9   C8    180.00   0.0  0
 FQV  CONST_12  H1   C8   C9   C14   180.00   0.0  0
 FQV  CONST_13  H4   C15  C6   C7    180.00   0.0  0
 FQV  CONST_14  H3   C7   C6   C15   180.00   0.0  0
 FQV  Var_01    N12  S10  C9   C8    106.51  30.0  2
 FQV  Var_02    H10  N12  S10  C9    160.07  30.0  3
 FQV  Var_03    H8   C4   SE5  C6     61.76  30.0  3
 FQV  Var_04    SE5  C4   C3   C2     -7.77  30.0  1
 FQV  Var_05    H5   C1   C2   C3   -133.32  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
 FQV  plan-1  C8   0.020
 FQV  plan-1  C14  0.020
 FQV  plan-1  C7   0.020
 FQV  plan-1  C15  0.020
 FQV  plan-1  C9   0.020
 FQV  plan-1  C6   0.020
 FQV  plan-1  S10  0.020
 FQV  plan-1  SE5  0.020
 FQV  plan-1  H1   0.020
 FQV  plan-1  H2   0.020
 FQV  plan-1  H3   0.020
 FQV  plan-1  H4   0.020

