# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:51:43 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1H-imidazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1[nH]ccn1
#
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
 EVH  EVH  1H-imidazole-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_EVH
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
 EVH  S     S  S     0   1.359   1.1945   0.0274  -0.2852
 EVH  N1    N  NR15  0  -0.569  -1.3225   0.9202   0.3152
 EVH  O1    O  OS    0  -0.656   1.5336   1.3971   0.0544
 EVH  C2    C  CR5   0   0.208  -0.5604  -0.0688  -0.1895
 EVH  O2    O  OS    0  -0.645   1.5904  -0.5548  -1.5508
 EVH  N3    N  N     0  -0.403  -1.2646  -1.1066  -0.5510
 EVH  C4    C  CR15  0  -0.206  -2.5523  -0.7710  -0.2728
 EVH  C5    C  CR15  0  -0.072  -2.6077   0.4896   0.2656
 EVH  NH    N  NC2   0  -0.872   1.8141  -0.9276   0.8866
 EVH  H4    H  HCR5  0   0.268  -3.3725  -1.4416  -0.4731
 EVH  H5    H  HCR5  0   0.304  -3.4308   1.0976   0.5993
 EVH  HNH   H  HNC2  0   0.424   1.5950  -0.6293   1.8303
 EVH  HNHA  H  HNC2  0   0.424   1.6428  -1.9178   0.7523
 EVH  HN1   H  HNR5  0   0.437  -1.0065   1.8185   0.6504

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
 EVH  C2  S     single    1.760  0.020  1.760
 EVH  NH  S     single    1.634  0.020  1.634
 EVH  O1  S     double    1.451  0.020  1.451
 EVH  S   O2    double    1.448  0.020  1.448
 EVH  C5  N1    aromatic  1.356  0.020  1.356
 EVH  N1  C2    aromatic  1.347  0.020  1.347
 EVH  N3  C2    aromatic  1.305  0.020  1.305
 EVH  C4  N3    aromatic  1.359  0.020  1.359
 EVH  C4  C5    aromatic  1.372  0.020  1.372
 EVH  C4  H4    single    0.930  0.020  1.080
 EVH  C5  H5    single    0.930  0.020  1.080
 EVH  NH  HNH   single    0.890  0.020  1.040
 EVH  NH  HNHA  single    0.890  0.020  1.040
 EVH  N1  HN1   single    0.860  0.020  1.020

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
 EVH  NH    S   O2   106.75  3.000
 EVH  O2    S   C2   107.34  3.000
 EVH  NH    S   C2   107.89  3.000
 EVH  O2    S   O1   121.33  3.000
 EVH  NH    S   O1   107.18  3.000
 EVH  C2    S   O1   105.77  3.000
 EVH  HN1   N1  C5   126.24  3.000
 EVH  HN1   N1  C2   126.93  3.000
 EVH  C5    N1  C2   106.82  3.000
 EVH  N3    C2  N1   112.49  3.000
 EVH  N3    C2  S    124.49  3.000
 EVH  N1    C2  S    122.98  3.000
 EVH  C4    N3  C2   104.95  3.000
 EVH  H4    C4  C5   127.86  3.000
 EVH  H4    C4  N3   121.93  3.000
 EVH  C5    C4  N3   110.21  3.000
 EVH  H5    C5  C4   132.19  3.000
 EVH  H5    C5  N1   122.27  3.000
 EVH  C4    C5  N1   105.53  3.000
 EVH  HNHA  NH  HNH  111.98  3.000
 EVH  HNHA  NH  S    114.32  3.000
 EVH  HNH   NH  S    114.44  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
 EVH  CONST_01  N3   C4  C5  N1    0.00   0.0  0
 EVH  CONST_02  C4   N3  C2  N1    0.00   0.0  0
 EVH  CONST_03  C4   C5  N1  C2    0.00   0.0  0
 EVH  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 EVH  CONST_05  C5   N1  C2  N3    0.00   0.0  0
 EVH  CONST_06  C5   N1  C2  S   180.00   0.0  0
 EVH  CONST_07  C4   N3  C2  S   180.00   0.0  0
 EVH  CONST_08  H4   C4  C5  N1  180.00   0.0  0
 EVH  CONST_09  H5   C5  N1  C2  180.00   0.0  0
 EVH  CONST_10  HN1  N1  C2  N3  180.00   0.0  0
 EVH  Var_01    NH   S   C2  N1  105.09  30.0  2
 EVH  Var_02    HNH  NH  S   C2  -64.20  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
 EVH  plan-1  S    0.020
 EVH  plan-1  N1   0.020
 EVH  plan-1  C2   0.020
 EVH  plan-1  N3   0.020
 EVH  plan-1  C4   0.020
 EVH  plan-1  C5   0.020
 EVH  plan-1  H4   0.020
 EVH  plan-1  H5   0.020
 EVH  plan-1  HN1  0.020

