# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:49:39 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: furan-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1occc1
#
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
 EVG  EVG  'furan-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_EVG
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
 EVG  O     O  O     0  -0.383   1.2861   0.9320   0.2840
 EVG  S     S  S     0   1.350  -1.1640  -0.0282  -0.0986
 EVG  O1    O  OS    0  -0.643  -1.6284  -1.3464  -0.4954
 EVG  C2    C  CR5   0   0.100   0.5707  -0.1699  -0.0017
 EVG  O2    O  OS    0  -0.659  -1.5170   1.1251  -0.9081
 EVG  C3    C  CR15  0  -0.302   1.3747  -1.2405  -0.2068
 EVG  C4    C  CR15  0  -0.324   2.6996  -0.7518  -0.0310
 EVG  C5    C  CR15  0   0.025   2.5796   0.5663   0.2636
 EVG  NH    N  NC2   0  -0.886  -1.5539   0.3700   1.4473
 EVG  H3    H  HCR5  0   0.293   1.0697  -2.2443  -0.4506
 EVG  H4    H  HCR5  0   0.282   3.6173  -1.3095  -0.1164
 EVG  H5    H  HCR5  0   0.299   3.3018   1.3381   0.4747
 EVG  HNH   H  HNC2  0   0.421  -1.5264  -0.4171   2.0864
 EVG  HNHA  H  HNC2  0   0.425  -2.4431   0.8567   1.5051

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
 EVG  C5  O     aromatic  1.344  0.020  1.344
 EVG  C2  O     aromatic  1.344  0.020  1.344
 EVG  C2  S     single    1.743  0.020  1.743
 EVG  O2  S     double    1.453  0.020  1.453
 EVG  S   O1    double    1.453  0.020  1.453
 EVG  S   NH    single    1.643  0.020  1.643
 EVG  C3  C2    aromatic  1.355  0.020  1.355
 EVG  C4  C3    aromatic  1.423  0.020  1.423
 EVG  C3  H3    single    0.930  0.020  1.080
 EVG  C4  C5    aromatic  1.356  0.020  1.356
 EVG  C4  H4    single    0.930  0.020  1.080
 EVG  C5  H5    single    0.930  0.020  1.080
 EVG  NH  HNH   single    0.890  0.020  1.040
 EVG  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
 EVG  C5    O   C2   106.61  3.000
 EVG  NH    S   O2   105.92  3.000
 EVG  NH    S   C2   101.75  3.000
 EVG  O2    S   C2   109.72  3.000
 EVG  NH    S   O1   113.64  3.000
 EVG  O2    S   O1   119.37  3.000
 EVG  C2    S   O1   105.04  3.000
 EVG  C3    C2  S    130.28  3.000
 EVG  C3    C2  O    111.35  3.000
 EVG  S     C2  O    118.34  3.000
 EVG  H3    C3  C4   127.71  3.000
 EVG  H3    C3  C2   127.07  3.000
 EVG  C4    C3  C2   105.22  3.000
 EVG  H4    C4  C5   126.58  3.000
 EVG  H4    C4  C3   127.27  3.000
 EVG  C5    C4  C3   106.16  3.000
 EVG  H5    C5  C4   132.79  3.000
 EVG  H5    C5  O    116.55  3.000
 EVG  C4    C5  O    110.67  3.000
 EVG  HNHA  NH  HNH  111.09  3.000
 EVG  HNHA  NH  S    112.18  3.000
 EVG  HNH   NH  S    113.48  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
 EVG  CONST_01  C3   C4  C5  O     0.00   0.0  0
 EVG  CONST_02  C4   C3  C2  O     0.00   0.0  0
 EVG  CONST_03  C4   C5  O   C2    0.00   0.0  0
 EVG  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 EVG  CONST_05  C5   O   C2  C3    0.00   0.0  0
 EVG  CONST_06  C5   O   C2  S   180.00   0.0  0
 EVG  CONST_07  C4   C3  C2  S   180.00   0.0  0
 EVG  CONST_08  H4   C4  C5  O   180.00   0.0  0
 EVG  CONST_09  H3   C3  C2  O   180.00   0.0  0
 EVG  CONST_10  H5   C5  O   C2  180.00   0.0  0
 EVG  Var_01    O2   S   C2  O    47.19  30.0  2
 EVG  Var_02    HNH  NH  S   C2  -76.73  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
 EVG  plan-1  O   0.020
 EVG  plan-1  S   0.020
 EVG  plan-1  C2  0.020
 EVG  plan-1  C3  0.020
 EVG  plan-1  C4  0.020
 EVG  plan-1  C5  0.020
 EVG  plan-1  H3  0.020
 EVG  plan-1  H4  0.020
 EVG  plan-1  H5  0.020

