# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:10:27 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sccc1
#
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
 EVJ  EVJ  'thiophene-2-sulfonamide  '  ligand  14  9  .  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_EVJ
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
 EVJ  S     S  S     0   1.368  -1.3315  -0.1065   0.0802
 EVJ  O1    O  OS    0  -0.657  -1.9857   0.8552   0.9512
 EVJ  S1    S  S2    0   0.309   1.4965  -1.0777   0.2140
 EVJ  C2    C  CR5   0  -0.452   0.3829   0.2101   0.0143
 EVJ  O2    O  OS    0  -0.655  -1.4554  -1.5260   0.3821
 EVJ  C3    C  CR15  0  -0.142   0.9975   1.4181  -0.1437
 EVJ  C4    C  CR15  0  -0.178   2.4057   1.2927  -0.1081
 EVJ  C5    C  CR15  0  -0.449   2.8094   0.0013   0.0785
 EVJ  NH    N  NC2   0  -0.881  -1.8011   0.2821  -1.4497
 EVJ  H3    H  HCR5  0   0.297   0.4708   2.3511  -0.2847
 EVJ  H4    H  HCR5  0   0.285   3.0893   2.1219  -0.2137
 EVJ  H5    H  HCR5  0   0.315   3.8207  -0.3700   0.1454
 EVJ  HNH   H  HNC2  0   0.418  -1.5135  -0.4038  -2.1404
 EVJ  HNHA  H  HNC2  0   0.423  -2.8022   0.4443  -1.5047

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
 EVJ  C2  S     single    1.745  0.020  1.745
 EVJ  O2  S     double    1.457  0.020  1.457
 EVJ  O1  S     double    1.453  0.020  1.453
 EVJ  S   NH    single    1.647  0.020  1.647
 EVJ  C5  S1    aromatic  1.705  0.020  1.705
 EVJ  C2  S1    aromatic  1.714  0.020  1.714
 EVJ  C3  C2    aromatic  1.365  0.020  1.365
 EVJ  C4  C3    aromatic  1.414  0.020  1.414
 EVJ  C3  H3    single    0.930  0.020  1.080
 EVJ  C4  C5    aromatic  1.366  0.020  1.366
 EVJ  C4  H4    single    0.930  0.020  1.080
 EVJ  C5  H5    single    0.930  0.020  1.080
 EVJ  NH  HNH   single    0.890  0.020  1.040
 EVJ  NH  HNHA  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
 EVJ  NH    S   O2   113.47  3.000
 EVJ  NH    S   C2   101.67  3.000
 EVJ  O2    S   C2   105.56  3.000
 EVJ  NH    S   O1   105.80  3.000
 EVJ  O2    S   O1   118.84  3.000
 EVJ  C2    S   O1   110.18  3.000
 EVJ  C5    S1  C2    90.89  3.000
 EVJ  C3    C2  S1   112.71  3.000
 EVJ  C3    C2  S    127.42  3.000
 EVJ  S1    C2  S    119.84  3.000
 EVJ  H3    C3  C4   124.41  3.000
 EVJ  H3    C3  C2   124.05  3.000
 EVJ  C4    C3  C2   111.53  3.000
 EVJ  H4    C4  C5   123.53  3.000
 EVJ  H4    C4  C3   124.05  3.000
 EVJ  C5    C4  C3   112.43  3.000
 EVJ  H5    C5  C4   127.63  3.000
 EVJ  H5    C5  S1   119.93  3.000
 EVJ  C4    C5  S1   112.44  3.000
 EVJ  HNHA  NH  HNH  110.51  3.000
 EVJ  HNHA  NH  S    111.66  3.000
 EVJ  HNH   NH  S    113.07  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
 EVJ  CONST_01  C3   C4  C5  S1    0.00   0.0  0
 EVJ  CONST_02  C4   C3  C2  S1    0.00   0.0  0
 EVJ  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 EVJ  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 EVJ  CONST_05  C5   S1  C2  C3    0.00   0.0  0
 EVJ  CONST_06  C5   S1  C2  S   180.00   0.0  0
 EVJ  CONST_07  C4   C3  C2  S   180.00   0.0  0
 EVJ  CONST_08  H4   C4  C5  S1  180.00   0.0  0
 EVJ  CONST_09  H3   C3  C2  S1  180.00   0.0  0
 EVJ  CONST_10  H5   C5  S1  C2  180.00   0.0  0
 EVJ  Var_01    S1   C2  S   O1  132.33  30.0  2
 EVJ  Var_02    HNH  NH  S   C2   73.18  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
 EVJ  plan-1  S   0.020
 EVJ  plan-1  S1  0.020
 EVJ  plan-1  C2  0.020
 EVJ  plan-1  C3  0.020
 EVJ  plan-1  C4  0.020
 EVJ  plan-1  C5  0.020
 EVJ  plan-1  H3  0.020
 EVJ  plan-1  H4  0.020
 EVJ  plan-1  H5  0.020

