# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:01:10 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 1,3-thiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sccn1
#
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
 EVI  EVI  1,3-thiazole-2-sulfonamide  ligand  13  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_EVI
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
 EVI  S     S  S     0   1.373   1.3141   0.0706  -0.3097
 EVI  O1    O  OS    0  -0.630   1.6314   0.2417  -1.7132
 EVI  S1    S  S2    0   0.321  -1.3263  -0.6493   0.9676
 EVI  C2    C  CR5   0  -0.174  -0.4325   0.2975  -0.1449
 EVI  O2    O  OS    0  -0.654   1.6227  -1.1707   0.3775
 EVI  N3    N  N     0  -0.326  -1.1021   1.1691  -0.8175
 EVI  C4    C  CR15  0  -0.012  -2.4146   1.1260  -0.4614
 EVI  C5    C  CR15  0  -0.487  -2.7258   0.2029   0.4914
 EVI  NH    N  NC2   0  -0.885   1.8983   1.2893   0.6192
 EVI  H4    H  HCR5  0   0.290  -3.1228   1.7924  -0.9307
 EVI  H5    H  HCR5  0   0.327  -3.6918  -0.0157   0.9183
 EVI  HNH   H  HNC2  0   0.426   2.0036   2.1672   0.1230
 EVI  HNHA  H  HNC2  0   0.431   2.7485   1.0324   1.1100

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
 EVI  C2  S     single    1.769  0.020  1.769
 EVI  O2  S     double    1.452  0.020  1.452
 EVI  S   O1    double    1.449  0.020  1.449
 EVI  S   NH    single    1.640  0.020  1.640
 EVI  C5  S1    aromatic  1.706  0.020  1.706
 EVI  C2  S1    aromatic  1.713  0.020  1.713
 EVI  N3  C2    aromatic  1.289  0.020  1.289
 EVI  C4  N3    aromatic  1.361  0.020  1.361
 EVI  C4  C5    aromatic  1.363  0.020  1.363
 EVI  C4  H4    single    0.930  0.020  1.080
 EVI  C5  H5    single    0.930  0.020  1.080
 EVI  NH  HNH   single    0.890  0.020  1.040
 EVI  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
 EVI  NH    S   O2   106.95  3.000
 EVI  NH    S   C2   101.75  3.000
 EVI  O2    S   C2   105.99  3.000
 EVI  NH    S   O1   112.51  3.000
 EVI  O2    S   O1   120.85  3.000
 EVI  C2    S   O1   106.94  3.000
 EVI  C5    S1  C2    88.31  3.000
 EVI  N3    C2  S1   116.22  3.000
 EVI  N3    C2  S    123.45  3.000
 EVI  S1    C2  S    120.33  3.000
 EVI  C4    N3  C2   110.07  3.000
 EVI  H4    C4  C5   124.91  3.000
 EVI  H4    C4  N3   119.96  3.000
 EVI  C5    C4  N3   115.13  3.000
 EVI  H5    C5  C4   128.21  3.000
 EVI  H5    C5  S1   121.53  3.000
 EVI  C4    C5  S1   110.26  3.000
 EVI  HNHA  NH  HNH  111.65  3.000
 EVI  HNHA  NH  S    112.60  3.000
 EVI  HNH   NH  S    113.78  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
 EVI  CONST_01  N3   C4  C5  S1    0.00   0.0  0
 EVI  CONST_02  C4   N3  C2  S1    0.00   0.0  0
 EVI  CONST_03  C4   C5  S1  C2    0.00   0.0  0
 EVI  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 EVI  CONST_05  C5   S1  C2  N3    0.00   0.0  0
 EVI  CONST_06  C5   S1  C2  S   180.00   0.0  0
 EVI  CONST_07  C4   N3  C2  S   180.00   0.0  0
 EVI  CONST_08  H4   C4  C5  S1  180.00   0.0  0
 EVI  CONST_09  H5   C5  S1  C2  180.00   0.0  0
 EVI  Var_01    S1   C2  S   O1  143.25  30.0  1
 EVI  Var_02    HNH  NH  S   C2  -87.12  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
 EVI  plan-1  S   0.020
 EVI  plan-1  S1  0.020
 EVI  plan-1  C2  0.020
 EVI  plan-1  N3  0.020
 EVI  plan-1  C4  0.020
 EVI  plan-1  C5  0.020
 EVI  plan-1  H4  0.020
 EVI  plan-1  H5  0.020

