# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:20:24 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc([Se]CC=C)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
 EZ1  EZ1  4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide  ligand  25  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EZ1
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
 EZ1  C7   C   CR16  0  -0.193   1.1910   0.3549  -1.0204
 EZ1  C13  C   CR16  0  -0.214   1.6430   0.0199   1.3273
 EZ1  C6   C   CR16  0  -0.265  -0.1495   0.5475  -0.7354
 EZ1  C14  C   CR16  0  -0.275   0.3007   0.2090   1.6084
 EZ1  C8   C   CR6   0  -0.227   2.0808   0.0943   0.0129
 EZ1  C5   C   CR6   0  -0.118  -0.6056   0.4741   0.5811
 EZ1  C1   C   C2    0  -0.505  -5.6365   1.4088  -0.7373
 EZ1  C2   C   C1    0  -0.171  -4.7610   0.4482  -0.4641
 EZ1  C3   C   CH2   0  -0.663  -3.2947   0.5757  -0.7004
 EZ1  N11  N   NC2   0  -0.887   4.3068   1.4007  -0.5649
 EZ1  O10  O   OS    0  -0.652   4.4064  -0.8134   0.7792
 EZ1  O12  O   OS    0  -0.666   3.9090  -0.7852  -1.6718
 EZ1  S9   S   S     0   1.361   3.7878  -0.1561  -0.3645
 EZ1  SE4  SE  SE    0   0.161  -2.4195   0.7542   1.0561
 EZ1  H1   H   HCR6  0   0.288   1.5281   0.4124  -2.0470
 EZ1  H2   H   HCR6  0   0.287   2.3304  -0.1917   2.1347
 EZ1  H3   H   HCR6  0   0.283  -0.8245   0.7571  -1.5538
 EZ1  H4   H   HCR6  0   0.279  -0.0311   0.1370   2.6369
 EZ1  H5   H   H     0   0.246  -5.3276   2.3591  -1.1566
 EZ1  H6   H   H     0   0.248  -6.6945   1.2742  -0.5565
 EZ1  H7   H   H     0   0.265  -5.1031  -0.4911  -0.0417
 EZ1  H8   H   HCH2  0   0.294  -2.8970  -0.3204  -1.1805
 EZ1  H9   H   HCH2  0   0.288  -3.0635   1.4460  -1.3149
 EZ1  H10  H   HNC2  0   0.415   4.3970   1.8970   0.3162
 EZ1  H11  H   HNC2  0   0.419   5.1869   1.4327  -1.0722

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
 EZ1  SE4  C3   single    1.971  0.020  1.971
 EZ1  SE4  C5   single    1.896  0.020  1.896
 EZ1  C3   C2   single    1.491  0.020  1.491
 EZ1  C5   C14  aromatic  1.395  0.020  1.395
 EZ1  C5   C6   aromatic  1.395  0.020  1.395
 EZ1  C14  C13  aromatic  1.384  0.020  1.384
 EZ1  C1   C2   double    1.328  0.020  1.328
 EZ1  C6   C7   aromatic  1.384  0.020  1.384
 EZ1  C13  C8   aromatic  1.387  0.020  1.387
 EZ1  C7   C8   aromatic  1.388  0.020  1.388
 EZ1  C8   S9   single    1.766  0.020  1.766
 EZ1  N11  S9   single    1.653  0.020  1.653
 EZ1  O12  S9   double    1.456  0.020  1.456
 EZ1  S9   O10  double    1.457  0.020  1.457
 EZ1  C7   H1   single    0.930  0.020  1.080
 EZ1  C13  H2   single    0.930  0.020  1.080
 EZ1  C6   H3   single    0.930  0.020  1.080
 EZ1  C14  H4   single    0.930  0.020  1.080
 EZ1  C1   H5   single    0.930  0.020  1.080
 EZ1  C1   H6   single    0.930  0.020  1.080
 EZ1  C2   H7   single    0.930  0.020  1.080
 EZ1  C3   H8   single    0.970  0.020  1.090
 EZ1  C3   H9   single    0.970  0.020  1.090
 EZ1  N11  H10  single    0.890  0.020  1.040
 EZ1  N11  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
 EZ1  H1   C7   C8   121.09  3.000
 EZ1  H1   C7   C6   119.32  3.000
 EZ1  C8   C7   C6   119.58  3.000
 EZ1  H2   C13  C8   121.16  3.000
 EZ1  H2   C13  C14  119.44  3.000
 EZ1  C8   C13  C14  119.41  3.000
 EZ1  H3   C6   C5   121.35  3.000
 EZ1  H3   C6   C7   118.41  3.000
 EZ1  C5   C6   C7   120.24  3.000
 EZ1  H4   C14  C5   120.85  3.000
 EZ1  H4   C14  C13  118.74  3.000
 EZ1  C5   C14  C13  120.41  3.000
 EZ1  S9   C8   C13  119.99  3.000
 EZ1  S9   C8   C7   119.15  3.000
 EZ1  C13  C8   C7   120.86  3.000
 EZ1  SE4  C5   C14  117.71  3.000
 EZ1  C14  C5   C6   119.50  3.000
 EZ1  SE4  C5   C6   122.78  3.000
 EZ1  H6   C1   H5   116.91  3.000
 EZ1  H6   C1   C2   121.36  3.000
 EZ1  H5   C1   C2   121.73  3.000
 EZ1  H7   C2   C3   116.48  3.000
 EZ1  H7   C2   C1   119.88  3.000
 EZ1  C3   C2   C1   123.64  3.000
 EZ1  H9   C3   H8   109.28  3.000
 EZ1  H9   C3   SE4  109.63  3.000
 EZ1  H8   C3   SE4  107.73  3.000
 EZ1  H9   C3   C2   111.48  3.000
 EZ1  H8   C3   C2   110.97  3.000
 EZ1  SE4  C3   C2   107.65  3.000
 EZ1  H11  N11  H10  109.93  3.000
 EZ1  H11  N11  S9   111.22  3.000
 EZ1  H10  N11  S9   112.52  3.000
 EZ1  O12  S9   O10  118.34  3.000
 EZ1  O10  S9   N11  112.75  3.000
 EZ1  O12  S9   N11  105.78  3.000
 EZ1  O10  S9   C8   107.85  3.000
 EZ1  O12  S9   C8   109.49  3.000
 EZ1  N11  S9   C8   101.29  3.000
 EZ1  C3   SE4  C5   100.85  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
 EZ1  CONST_01  C14  C5   C6   C7     0.00   0.0  0
 EZ1  CONST_02  C14  C13  C8   C7     0.00   0.0  0
 EZ1  CONST_03  C6   C5   C14  C13    0.00   0.0  0
 EZ1  CONST_04  C6   C7   C8   C13    0.00   0.0  0
 EZ1  CONST_05  C5   C14  C13  C8     0.00   0.0  0
 EZ1  CONST_06  C5   C6   C7   C8     0.00   0.0  0
 EZ1  CONST_07  SE4  C5   C6   C7   180.00   0.0  0
 EZ1  CONST_08  SE4  C5   C14  C13  180.00   0.0  0
 EZ1  CONST_09  S9   C8   C7   C6   180.00   0.0  0
 EZ1  CONST_10  S9   C8   C13  C14  180.00   0.0  0
 EZ1  CONST_11  H2   C13  C8   C7   180.00   0.0  0
 EZ1  CONST_12  H1   C7   C8   C13  180.00   0.0  0
 EZ1  CONST_13  H4   C14  C5   C6   180.00   0.0  0
 EZ1  CONST_14  H3   C6   C5   C14  180.00   0.0  0
 EZ1  Var_01    N11  S9   C8   C7    79.15  30.0  2
 EZ1  Var_02    C2   C3   SE4  C5   166.79  30.0  3
 EZ1  Var_03    H10  N11  S9   C8    74.38  30.0  3
 EZ1  Var_04    SE4  C3   C2   C1   107.81  30.0  1
 EZ1  Var_05    H5   C1   C2   C3     0.03   0.0  2

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
 EZ1  plan-1  C7   0.020
 EZ1  plan-1  C13  0.020
 EZ1  plan-1  C6   0.020
 EZ1  plan-1  C14  0.020
 EZ1  plan-1  C8   0.020
 EZ1  plan-1  C5   0.020
 EZ1  plan-1  S9   0.020
 EZ1  plan-1  SE4  0.020
 EZ1  plan-1  H1   0.020
 EZ1  plan-1  H2   0.020
 EZ1  plan-1  H3   0.020
 EZ1  plan-1  H4   0.020
 EZ1  plan-2  C1   0.020
 EZ1  plan-2  C2   0.020
 EZ1  plan-2  C3   0.020
 EZ1  plan-2  H5   0.020
 EZ1  plan-2  H6   0.020
 EZ1  plan-2  H7   0.020

