# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:31:52 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-ethynylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cccc(c1)C#C
#
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
 DA4  DA4  3-ethynylbenzenesulfonamide  ligand  19  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DA4
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
 DA4  N1    N  NC2   0  -0.888  -2.1361   0.6942  -1.5001
 DA4  S2    S  S     0   1.364  -1.8915   0.3598   0.0974
 DA4  O3    O  OS    0  -0.662  -1.8647   1.6455   0.7779
 DA4  O4    O  OS    0  -0.647  -2.7823  -0.6775   0.5965
 DA4  C5    C  CR6   0  -0.191  -0.2509  -0.3128   0.0574
 DA4  C6    C  CR16  0  -0.255   0.8234   0.5622   0.0635
 DA4  C7    C  CR6   0  -0.044   2.1177   0.0470   0.0282
 DA4  C8    C  CR16  0  -0.258   2.3076  -1.3376  -0.0199
 DA4  C9    C  CR16  0  -0.235   1.2198  -2.1932  -0.0250
 DA4  C10   C  CR16  0  -0.230  -0.0723  -1.6877   0.0194
 DA4  C11   C  CSP   0   0.316   3.2390   0.9285   0.0476
 DA4  C12   C  CSP1  0  -0.541   4.1898   1.6651   0.0635
 DA4  HN1   H  HNC2  0   0.418  -2.3580  -0.1327  -2.0453
 DA4  HN1A  H  HNC2  0   0.422  -2.8520   1.4037  -1.6275
 DA4  H6    H  HCR6  0   0.292   0.6733   1.6327   0.0998
 DA4  H8    H  HCR6  0   0.279   3.3124  -1.7370  -0.0498
 DA4  H9    H  HCR6  0   0.282   1.3755  -3.2625  -0.0585
 DA4  H10   H  HCR6  0   0.291  -0.9171  -2.3620   0.0244
 DA4  H12   H  H     0   0.286   5.0350   2.3153   0.0792

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
 DA4  N1   S2    single    1.650  0.020  1.650
 DA4  S2   O3    double    1.455  0.020  1.455
 DA4  S2   O4    double    1.456  0.020  1.456
 DA4  S2   C5    single    1.773  0.020  1.773
 DA4  C5   C6    aromatic  1.386  0.020  1.386
 DA4  C5   C10   aromatic  1.387  0.020  1.387
 DA4  C6   C7    aromatic  1.394  0.020  1.394
 DA4  C7   C8    aromatic  1.398  0.020  1.398
 DA4  C7   C11   single    1.426  0.020  1.426
 DA4  C8   C9    aromatic  1.384  0.020  1.384
 DA4  C9   C10   aromatic  1.388  0.020  1.388
 DA4  C11  C12   triple    1.203  0.020  1.203
 DA4  N1   HN1   single    0.868  0.020  1.013
 DA4  N1   HN1A  single    0.868  0.020  1.013
 DA4  C6   H6    single    0.929  0.020  1.085
 DA4  C8   H8    single    0.929  0.020  1.085
 DA4  C9   H9    single    0.929  0.020  1.085
 DA4  C10  H10   single    0.929  0.020  1.085
 DA4  C12  H12   single    0.913  0.020  1.066

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
 DA4  HN1A  N1   HN1  110.34  3.000
 DA4  HN1A  N1   S2   111.55  3.000
 DA4  HN1   N1   S2   112.78  3.000
 DA4  C5    S2   O4   107.68  3.000
 DA4  C5    S2   O3   109.19  3.000
 DA4  O4    S2   O3   118.72  3.000
 DA4  C5    S2   N1   101.08  3.000
 DA4  O4    S2   N1   112.68  3.000
 DA4  O3    S2   N1   106.04  3.000
 DA4  C10   C5   C6   121.76  3.000
 DA4  C10   C5   S2   119.72  3.000
 DA4  C6    C5   S2   118.53  3.000
 DA4  H6    C6   C7   119.71  3.000
 DA4  H6    C6   C5   121.17  3.000
 DA4  C7    C6   C5   119.11  3.000
 DA4  C11   C7   C8   120.37  3.000
 DA4  C11   C7   C6   120.09  3.000
 DA4  C8    C7   C6   119.54  3.000
 DA4  H8    C8   C9   120.11  3.000
 DA4  H8    C8   C7   119.52  3.000
 DA4  C9    C8   C7   120.37  3.000
 DA4  H9    C9   C10  119.69  3.000
 DA4  H9    C9   C8   119.89  3.000
 DA4  C10   C9   C8   120.42  3.000
 DA4  H10   C10  C9   120.03  3.000
 DA4  H10   C10  C5   121.17  3.000
 DA4  C9    C10  C5   118.80  3.000
 DA4  C12   C11  C7   180.00  3.000
 DA4  H12   C12  C11  180.00  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
 DA4  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 DA4  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 DA4  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 DA4  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 DA4  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 DA4  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 DA4  CONST_07  C7   C6   C5   S2  180.00   0.0  0
 DA4  CONST_08  C9   C10  C5   S2  180.00   0.0  0
 DA4  CONST_09  C11  C7   C6   C5  180.00   0.0  0
 DA4  CONST_10  C11  C7   C8   C9  180.00   0.0  0
 DA4  CONST_11  H9   C9   C10  C5  180.00   0.0  0
 DA4  CONST_12  H10  C10  C5   C6  180.00   0.0  0
 DA4  CONST_13  H8   C8   C7   C6  180.00   0.0  0
 DA4  CONST_14  H6   C6   C7   C8  180.00   0.0  0
 DA4  Var_01    C6   C5   S2   N1   83.30  30.0  2
 DA4  Var_02    HN1  N1   S2   C5   77.66  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
 DA4  plan-1  S2   0.020
 DA4  plan-1  C5   0.020
 DA4  plan-1  C6   0.020
 DA4  plan-1  C7   0.020
 DA4  plan-1  C8   0.020
 DA4  plan-1  C9   0.020
 DA4  plan-1  C10  0.020
 DA4  plan-1  C11  0.020
 DA4  plan-1  C12  0.020
 DA4  plan-1  H6   0.020
 DA4  plan-1  H8   0.020
 DA4  plan-1  H9   0.020
 DA4  plan-1  H10  0.020

