# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:56:33 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-benzofuran-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1oc2ccccc2c1
#
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
 EVD  EVD  1-benzofuran-2-sulfonamide  ligand  20  13  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EVD
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
 EVD  N    N  NC2   0  -0.873   2.7949   0.3784  -1.4045
 EVD  O    O  O     0  -0.443  -0.1486   0.9136  -0.0780
 EVD  S    S  S     0   1.351   2.3231  -0.0432   0.0988
 EVD  O1   O  OS    0  -0.646   2.6414   1.0756   0.9632
 EVD  C2   C  CR5   0   0.105   0.5765  -0.2178   0.0827
 EVD  O2   O  OS    0  -0.642   2.8376  -1.3707   0.3657
 EVD  C3   C  CR15  0  -0.336  -0.1830  -1.3246   0.1973
 EVD  C4   C  CR16  0  -0.326  -2.7941  -1.4607   0.1473
 EVD  C5   C  CR16  0  -0.258  -3.9064  -0.6514   0.0200
 EVD  C6   C  CR16  0  -0.263  -3.7833   0.7360  -0.1489
 EVD  C7   C  CR16  0  -0.334  -2.5469   1.3568  -0.1950
 EVD  C8   C  CR56  0   0.370  -1.4460   0.5272  -0.0661
 EVD  C9   C  CR56  0   0.065  -1.5357  -0.8563   0.1034
 EVD  HN   H  HNC2  0   0.426   2.5933  -0.3076  -2.1232
 EVD  HNA  H  HNC2  0   0.426   2.5387   1.3188  -1.6825
 EVD  H3   H  HCR5  0   0.294   0.1598  -2.3371   0.3324
 EVD  H4   H  HCR6  0   0.268  -2.8936  -2.5301   0.2762
 EVD  H5   H  HCR6  0   0.265  -4.8942  -1.0915   0.0506
 EVD  H6   H  HCR6  0   0.270  -4.6770   1.3378  -0.2464
 EVD  H7   H  HCR6  0   0.281  -2.4483   2.4262  -0.3222

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
 EVD  S   N    single    1.631  0.020  1.631
 EVD  N   HN   single    0.890  0.020  1.040
 EVD  N   HNA  single    0.890  0.020  1.040
 EVD  C8  O    aromatic  1.354  0.020  1.354
 EVD  O   C2   aromatic  1.353  0.020  1.353
 EVD  C2  S    single    1.755  0.020  1.755
 EVD  O1  S    double    1.449  0.020  1.449
 EVD  S   O2   double    1.449  0.020  1.449
 EVD  C2  C3   aromatic  1.347  0.020  1.347
 EVD  C9  C3   aromatic  1.435  0.020  1.435
 EVD  C3  H3   single    0.930  0.020  1.080
 EVD  C5  C4   aromatic  1.381  0.020  1.381
 EVD  C4  C9   aromatic  1.397  0.020  1.397
 EVD  C4  H4   single    0.930  0.020  1.080
 EVD  C6  C5   aromatic  1.403  0.020  1.403
 EVD  C5  H5   single    0.930  0.020  1.080
 EVD  C6  C7   aromatic  1.384  0.020  1.384
 EVD  C6  H6   single    0.930  0.020  1.080
 EVD  C7  C8   aromatic  1.384  0.020  1.384
 EVD  C7  H7   single    0.930  0.020  1.080
 EVD  C8  C9   aromatic  1.397  0.020  1.397

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
 EVD  HNA  N   HN  112.53  3.000
 EVD  HNA  N   S   114.81  3.000
 EVD  HN   N   S   114.90  3.000
 EVD  C8   O   C2  105.89  3.000
 EVD  O2   S   C2  105.30  3.000
 EVD  O2   S   O1  121.31  3.000
 EVD  C2   S   O1  107.51  3.000
 EVD  O2   S   N   107.70  3.000
 EVD  O1   S   N   106.66  3.000
 EVD  C2   S   N   107.76  3.000
 EVD  C3   C2  S   129.93  3.000
 EVD  C3   C2  O   113.26  3.000
 EVD  S    C2  O   116.81  3.000
 EVD  H3   C3  C9  127.96  3.000
 EVD  H3   C3  C2  127.11  3.000
 EVD  C9   C3  C2  104.94  3.000
 EVD  H4   C4  C9  120.96  3.000
 EVD  H4   C4  C5  121.07  3.000
 EVD  C9   C4  C5  117.97  3.000
 EVD  H5   C5  C6  119.06  3.000
 EVD  H5   C5  C4  119.62  3.000
 EVD  C6   C5  C4  121.32  3.000
 EVD  H6   C6  C7  119.04  3.000
 EVD  H6   C6  C5  119.24  3.000
 EVD  C7   C6  C5  121.72  3.000
 EVD  H7   C7  C8  122.07  3.000
 EVD  H7   C7  C6  121.92  3.000
 EVD  C8   C7  C6  116.00  3.000
 EVD  C9   C8  C7  123.63  3.000
 EVD  C9   C8  O   110.20  3.000
 EVD  C7   C8  O   126.17  3.000
 EVD  C8   C9  C4  119.36  3.000
 EVD  C8   C9  C3  105.71  3.000
 EVD  C4   C9  C3  134.93  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
 EVD  CONST_01  C6  C7  C8  O   180.00   0.0  0
 EVD  CONST_02  C3  C9  C8  O     0.00   0.0  0
 EVD  CONST_03  C4  C9  C8  O   180.00   0.0  0
 EVD  CONST_04  C9  C3  C2  O     0.00   0.0  0
 EVD  CONST_05  C7  C8  O   C2  180.00   0.0  0
 EVD  CONST_06  C9  C8  O   C2    0.00   0.0  0
 EVD  CONST_07  C4  C9  C3  C2  180.00   0.0  0
 EVD  CONST_08  C8  C9  C3  C2    0.00   0.0  0
 EVD  CONST_09  C8  O   C2  C3    0.00   0.0  0
 EVD  CONST_10  C5  C4  C9  C3  180.00   0.0  0
 EVD  CONST_11  C7  C8  C9  C3  180.00   0.0  0
 EVD  CONST_12  C7  C6  C5  C4    0.00   0.0  0
 EVD  CONST_13  C7  C8  C9  C4    0.00   0.0  0
 EVD  CONST_14  C8  C9  C4  C5    0.00   0.0  0
 EVD  CONST_15  C8  C7  C6  C5    0.00   0.0  0
 EVD  CONST_16  C9  C4  C5  C6    0.00   0.0  0
 EVD  CONST_17  C9  C8  C7  C6    0.00   0.0  0
 EVD  CONST_18  C8  O   C2  S   180.00   0.0  0
 EVD  CONST_19  C9  C3  C2  S   180.00   0.0  0
 EVD  CONST_20  H7  C7  C8  O     0.00   0.0  0
 EVD  CONST_21  H3  C3  C2  O   180.00   0.0  0
 EVD  CONST_22  H4  C4  C9  C3    0.00   0.0  0
 EVD  CONST_23  H6  C6  C5  C4  180.00   0.0  0
 EVD  CONST_24  H5  C5  C6  C7  180.00   0.0  0
 EVD  Var_01    O   C2  S   N   -68.74  30.0  2
 EVD  Var_02    HN  N   S   C2  -62.41  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
 EVD  plan-1  O   0.020
 EVD  plan-1  S   0.020
 EVD  plan-1  C2  0.020
 EVD  plan-1  C3  0.020
 EVD  plan-1  C4  0.020
 EVD  plan-1  C5  0.020
 EVD  plan-1  C6  0.020
 EVD  plan-1  C7  0.020
 EVD  plan-1  C8  0.020
 EVD  plan-1  C9  0.020
 EVD  plan-1  H3  0.020
 EVD  plan-1  H4  0.020
 EVD  plan-1  H5  0.020
 EVD  plan-1  H6  0.020
 EVD  plan-1  H7  0.020

