# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:53:06 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1
#
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
 7O8  7O8  5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide  ligand  28  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7O8
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
 7O8  CL   CL  CL    0  -0.124  -7.1835  -0.1777  -0.0915
 7O8  C17  C   CR6   0  -0.048  -5.4537  -0.2665  -0.0504
 7O8  C16  C   CR16  0  -0.196  -4.7383  -0.1491  -1.2326
 7O8  C15  C   CR16  0  -0.282  -3.3550  -0.2210  -1.1908
 7O8  C18  C   CR16  0  -0.196  -4.8105  -0.4561   1.1625
 7O8  C19  C   CR16  0  -0.286  -3.4256  -0.5264   1.1863
 7O8  C14  C   CR6   0   0.109  -2.6859  -0.4155   0.0139
 7O8  C13  C   CH2   0  -0.658  -1.1888  -0.4608   0.0485
 7O8  S12  S   S2    0   0.123  -0.6127   1.2647   0.2008
 7O8  C10  C   CR5   0  -0.323   1.1144   1.1086   0.0822
 7O8  C9   C   CR15  0  -0.185   1.9836   2.1579  -0.0771
 7O8  C8   C   CR15  0  -0.136   3.3310   1.7413  -0.1221
 7O8  S11  S   S2    0   0.314   1.9394  -0.3986   0.1838
 7O8  C7   C   CR5   0  -0.443   3.4584   0.3894   0.0019
 7O8  S1   S   S     0   1.362   4.9385  -0.5238  -0.0654
 7O8  O2   O   OS    0  -0.663   4.7168  -1.7358  -0.8374
 7O8  O3   O   OS    0  -0.644   5.9793   0.4020  -0.4838
 7O8  N4   N   NC2   0  -0.882   5.0989  -1.0173   1.4994
 7O8  H1   H   HCR6  0   0.284  -5.2492  -0.0013  -2.1741
 7O8  H2   H   HCR6  0   0.271  -2.7923  -0.1277  -2.1116
 7O8  H3   H   HCR6  0   0.284  -5.3776  -0.5485   2.0786
 7O8  H4   H   HCR6  0   0.271  -2.9207  -0.6780   2.1323
 7O8  H5   H   HCH2  0   0.310  -0.8332  -1.0384   0.9025
 7O8  H6   H   HCH2  0   0.313  -0.7855  -0.8901  -0.8695
 7O8  H8   H   HCR5  0   0.289   1.6660   3.1865  -0.1674
 7O8  H10  H   HCR5  0   0.298   4.1655   2.4153  -0.2488
 7O8  H13  H   HNC2  0   0.422   5.7173  -1.8196   1.5785
 7O8  H14  H   HNC2  0   0.417   5.4018  -0.2728   2.1191

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
 7O8  C16  C15  aromatic  1.386  0.020  1.386
 7O8  C16  C17  aromatic  1.387  0.020  1.387
 7O8  C15  C14  aromatic  1.392  0.020  1.392
 7O8  C17  CL   single    1.732  0.020  1.732
 7O8  C17  C18  aromatic  1.386  0.020  1.386
 7O8  C14  C13  single    1.498  0.020  1.498
 7O8  C14  C19  aromatic  1.391  0.020  1.391
 7O8  C13  S12  single    1.825  0.020  1.825
 7O8  S12  C10  single    1.738  0.020  1.738
 7O8  C10  C9   aromatic  1.372  0.020  1.372
 7O8  C10  S11  aromatic  1.721  0.020  1.721
 7O8  C18  C19  aromatic  1.387  0.020  1.387
 7O8  C9   C8   aromatic  1.411  0.020  1.411
 7O8  S11  C7   aromatic  1.721  0.020  1.721
 7O8  C8   C7   aromatic  1.364  0.020  1.364
 7O8  C7   S1   single    1.740  0.020  1.740
 7O8  N4   S1   single    1.649  0.020  1.649
 7O8  O3   S1   double    1.455  0.020  1.455
 7O8  S1   O2   double    1.454  0.020  1.454
 7O8  C16  H1   single    0.930  0.020  1.080
 7O8  C15  H2   single    0.930  0.020  1.080
 7O8  C18  H3   single    0.930  0.020  1.080
 7O8  C19  H4   single    0.930  0.020  1.080
 7O8  C13  H5   single    0.970  0.020  1.090
 7O8  C13  H6   single    0.970  0.020  1.090
 7O8  C9   H8   single    0.930  0.020  1.080
 7O8  C8   H10  single    0.930  0.020  1.080
 7O8  N4   H13  single    0.890  0.020  1.040
 7O8  N4   H14  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
 7O8  C18  C17  C16  121.21  3.000
 7O8  C18  C17  CL   119.41  3.000
 7O8  C16  C17  CL   119.37  3.000
 7O8  H1   C16  C15  120.33  3.000
 7O8  H1   C16  C17  120.67  3.000
 7O8  C15  C16  C17  119.00  3.000
 7O8  H2   C15  C14  119.88  3.000
 7O8  H2   C15  C16  119.24  3.000
 7O8  C14  C15  C16  120.88  3.000
 7O8  H3   C18  C19  120.31  3.000
 7O8  H3   C18  C17  120.65  3.000
 7O8  C19  C18  C17  119.04  3.000
 7O8  H4   C19  C14  119.97  3.000
 7O8  H4   C19  C18  119.19  3.000
 7O8  C14  C19  C18  120.84  3.000
 7O8  C13  C14  C19  120.64  3.000
 7O8  C19  C14  C15  119.02  3.000
 7O8  C13  C14  C15  120.31  3.000
 7O8  H6   C13  H5   109.27  3.000
 7O8  H6   C13  S12  109.00  3.000
 7O8  H5   C13  S12  109.41  3.000
 7O8  H6   C13  C14  111.22  3.000
 7O8  H5   C13  C14  111.10  3.000
 7O8  S12  C13  C14  106.78  3.000
 7O8  C10  S12  C13  102.88  3.000
 7O8  S11  C10  C9   111.90  3.000
 7O8  S11  C10  S12  123.42  3.000
 7O8  C9   C10  S12  124.66  3.000
 7O8  H8   C9   C8   124.00  3.000
 7O8  H8   C9   C10  123.49  3.000
 7O8  C8   C9   C10  112.51  3.000
 7O8  H10  C8   C7   123.86  3.000
 7O8  H10  C8   C9   123.86  3.000
 7O8  C7   C8   C9   112.28  3.000
 7O8  C7   S11  C10   90.91  3.000
 7O8  S1   C7   S11  120.96  3.000
 7O8  S1   C7   C8   126.60  3.000
 7O8  S11  C7   C8   112.40  3.000
 7O8  N4   S1   O3   113.20  3.000
 7O8  O3   S1   O2   119.14  3.000
 7O8  N4   S1   O2   105.62  3.000
 7O8  O2   S1   C7   109.16  3.000
 7O8  O3   S1   C7   106.60  3.000
 7O8  N4   S1   C7   101.72  3.000
 7O8  H14  N4   H13  110.50  3.000
 7O8  H14  N4   S1   112.89  3.000
 7O8  H13  N4   S1   111.69  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
 7O8  CONST_01  C14  C15  C16  C17    0.00   0.0  0
 7O8  CONST_02  C14  C19  C18  C17    0.00   0.0  0
 7O8  CONST_03  C19  C14  C15  C16    0.00   0.0  0
 7O8  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 7O8  CONST_05  C18  C17  C16  C15    0.00   0.0  0
 7O8  CONST_06  C18  C19  C14  C15    0.00   0.0  0
 7O8  CONST_07  C7   C8   C9   C10    0.00   0.0  0
 7O8  CONST_08  C8   C7   S11  C10    0.00   0.0  0
 7O8  CONST_09  C7   S11  C10  C9     0.00   0.0  0
 7O8  CONST_10  S11  C7   C8   C9     0.00   0.0  0
 7O8  CONST_11  S11  C10  C9   C8     0.00   0.0  0
 7O8  CONST_12  C15  C16  C17  CL   180.00   0.0  0
 7O8  CONST_13  C19  C18  C17  CL   180.00   0.0  0
 7O8  CONST_14  C13  C14  C15  C16  180.00   0.0  0
 7O8  CONST_15  C13  C14  C19  C18  180.00   0.0  0
 7O8  CONST_16  C8   C9   C10  S12  180.00   0.0  0
 7O8  CONST_17  C7   S11  C10  S12  180.00   0.0  0
 7O8  CONST_18  S1   C7   S11  C10  180.00   0.0  0
 7O8  CONST_19  S1   C7   C8   C9   180.00   0.0  0
 7O8  CONST_20  H2   C15  C16  C17  180.00   0.0  0
 7O8  CONST_21  H4   C19  C18  C17  180.00   0.0  0
 7O8  CONST_22  H3   C18  C17  C16  180.00   0.0  0
 7O8  CONST_23  H1   C16  C17  C18  180.00   0.0  0
 7O8  CONST_24  H10  C8   C9   C10  180.00   0.0  0
 7O8  CONST_25  H8   C9   C10  S11  180.00   0.0  0
 7O8  Var_01    S12  C13  C14  C15   86.27  30.0  2
 7O8  Var_02    C9   C10  S12  C13  168.77  30.0  2
 7O8  Var_03    N4   S1   C7   C8   110.17  30.0  2
 7O8  Var_04    H13  N4   S1   C7   159.78  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
 7O8  plan-1  S12  0.020
 7O8  plan-1  C10  0.020
 7O8  plan-1  C9   0.020
 7O8  plan-1  C8   0.020
 7O8  plan-1  S11  0.020
 7O8  plan-1  C7   0.020
 7O8  plan-1  S1   0.020
 7O8  plan-1  H8   0.020
 7O8  plan-1  H10  0.020
 7O8  plan-2  CL   0.020
 7O8  plan-2  C17  0.020
 7O8  plan-2  C16  0.020
 7O8  plan-2  C15  0.020
 7O8  plan-2  C18  0.020
 7O8  plan-2  C19  0.020
 7O8  plan-2  C14  0.020
 7O8  plan-2  C13  0.020
 7O8  plan-2  H1   0.020
 7O8  plan-2  H2   0.020
 7O8  plan-2  H3   0.020
 7O8  plan-2  H4   0.020

