# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 08:52:18 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23
#
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
 OQT  OQT  2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide  ligand  37  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OQT
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
 OQT  O24  O  OS    0  -0.542  -3.4630   0.8697  13.7022
 OQT  S2   S  S     0   1.343  -3.6147   1.2141  15.1063
 OQT  O1   O  OS    0  -0.566  -2.5019   1.8092  15.8154
 OQT  N3   N  NC2   0  -0.863  -4.0007  -0.1786  15.8674
 OQT  C4   C  CR6   0  -0.494  -5.0017   2.3418  15.2675
 OQT  C12  C  CR6   0   0.072  -5.6991   2.8912  14.1719
 OQT  C10  C  CR6   0   0.537  -6.7044   3.8154  14.4950
 OQT  F11  F  F     0  -0.357  -7.4290   4.3308  13.4956
 OQT  C9   C  CR16  0  -0.554  -7.0130   4.2019  15.7734
 OQT  C7   C  CR6   0   0.472  -6.3212   3.6315  16.8231
 OQT  F8   F  F     0  -0.217  -6.6199   3.9587  18.0791
 OQT  C5   C  CR6   0   0.518  -5.3345   2.7095  16.5704
 OQT  F6   F  F     0  -0.375  -4.6987   2.1548  17.6031
 OQT  N13  N  NH1   0  -0.689  -5.5067   2.5448  12.8495
 OQT  C14  C  CR16  0  -0.138  -5.0771   3.5715  11.8778
 OQT  C23  C  CR16  0  -0.303  -3.6866   4.0414  12.1791
 OQT  C22  C  CR16  0  -0.232  -2.6453   3.8322  11.3842
 OQT  C21  C  C     0  -0.587  -2.7347   3.1423  10.0677
 OQT  C20  C  CR66  0   0.248  -4.1307   2.7590   9.6657
 OQT  C15  C  CR66  0   0.047  -5.2246   2.9808  10.4962
 OQT  C19  C  CR16  0  -0.375  -4.3402   2.1776   8.4129
 OQT  C18  C  CR16  0  -0.270  -5.6078   1.8265   7.9883
 OQT  C17  C  CR16  0  -0.221  -6.7021   2.0595   8.8167
 OQT  C16  C  CR16  0  -0.312  -6.5034   2.6280  10.0608
 OQT  H1   H  HNC2  0   0.425  -4.0672  -0.1225  16.8768
 OQT  H2   H  HNC2  0   0.432  -4.7850  -0.6751  15.4585
 OQT  H3   H  HCR6  0   0.324  -7.8087   4.9131  15.9569
 OQT  H4   H  HNH1  0   0.380  -4.9086   1.7345  12.7598
 OQT  H5   H  HCR6  0   0.280  -5.7578   4.4207  11.9548
 OQT  H6   H  HCR6  0   0.252  -3.5492   4.5560  13.1245
 OQT  H7   H  HCR6  0   0.263  -1.6632   4.1777  11.6866
 OQT  H8   H  H     0   0.243  -2.0967   2.2513  10.0807
 OQT  H9   H  H     0   0.265  -2.2975   3.7827   9.2942
 OQT  H10  H  HCR6  0   0.261  -3.4887   2.0007   7.7657
 OQT  H11  H  HCR6  0   0.254  -5.7471   1.3771   7.0135
 OQT  H12  H  HCR6  0   0.255  -7.7007   1.7975   8.4917
 OQT  H13  H  HCR6  0   0.226  -7.3501   2.8040  10.7140

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
 OQT  C18  C19  aromatic  1.382  0.020  1.382
 OQT  C18  C17  aromatic  1.392  0.020  1.392
 OQT  C19  C20  aromatic  1.397  0.020  1.397
 OQT  C17  C16  aromatic  1.382  0.020  1.382
 OQT  C20  C21  single    1.502  0.020  1.502
 OQT  C20  C15  aromatic  1.391  0.020  1.391
 OQT  C21  C22  single    1.489  0.020  1.489
 OQT  C16  C15  aromatic  1.396  0.020  1.396
 OQT  C15  C14  single    1.510  0.020  1.510
 OQT  C22  C23  double    1.327  0.020  1.327
 OQT  C14  C23  single    1.498  0.020  1.498
 OQT  C14  N13  single    1.477  0.020  1.477
 OQT  N13  C12  single    1.380  0.020  1.380
 OQT  F11  C10  single    1.338  0.020  1.338
 OQT  O24  S2   double    1.454  0.020  1.454
 OQT  C12  C10  aromatic  1.403  0.020  1.403
 OQT  C12  C4   aromatic  1.410  0.020  1.410
 OQT  C10  C9   aromatic  1.371  0.020  1.371
 OQT  S2   C4   single    1.795  0.020  1.795
 OQT  S2   N3   single    1.633  0.020  1.633
 OQT  S2   O1   double    1.448  0.020  1.448
 OQT  C4   C5   aromatic  1.394  0.020  1.394
 OQT  C9   C7   aromatic  1.381  0.020  1.381
 OQT  C5   C7   aromatic  1.374  0.020  1.374
 OQT  C5   F6   single    1.334  0.020  1.334
 OQT  C7   F8   single    1.332  0.020  1.332
 OQT  N3   H1   single    0.890  0.020  1.040
 OQT  N3   H2   single    0.890  0.020  1.040
 OQT  C9   H3   single    0.930  0.020  1.080
 OQT  N13  H4   single    0.890  0.020  1.040
 OQT  C14  H5   single    0.970  0.020  1.090
 OQT  C23  H6   single    0.930  0.020  1.080
 OQT  C22  H7   single    0.930  0.020  1.080
 OQT  C21  H8   single    0.970  0.020  1.090
 OQT  C21  H9   single    0.970  0.020  1.090
 OQT  C19  H10  single    0.930  0.020  1.080
 OQT  C18  H11  single    0.930  0.020  1.080
 OQT  C17  H12  single    0.930  0.020  1.080
 OQT  C16  H13  single    0.930  0.020  1.080

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
 OQT  C4   S2   N3   108.14  3.000
 OQT  N3   S2   O1   107.69  3.000
 OQT  C4   S2   O1   106.96  3.000
 OQT  O1   S2   O24  119.36  3.000
 OQT  N3   S2   O24  105.83  3.000
 OQT  C4   S2   O24  108.44  3.000
 OQT  H2   N3   H1   112.21  3.000
 OQT  H2   N3   S2   114.34  3.000
 OQT  H1   N3   S2   115.63  3.000
 OQT  C5   C4   C12  120.35  3.000
 OQT  C5   C4   S2   115.73  3.000
 OQT  C12  C4   S2   123.86  3.000
 OQT  N13  C12  C10  119.06  3.000
 OQT  C10  C12  C4   115.59  3.000
 OQT  N13  C12  C4   125.28  3.000
 OQT  C9   C10  F11  117.79  3.000
 OQT  C9   C10  C12  124.18  3.000
 OQT  F11  C10  C12  118.02  3.000
 OQT  H3   C9   C7   120.72  3.000
 OQT  H3   C9   C10  120.57  3.000
 OQT  C7   C9   C10  118.67  3.000
 OQT  C5   C7   F8   119.96  3.000
 OQT  F8   C7   C9   120.21  3.000
 OQT  C5   C7   C9   119.83  3.000
 OQT  F6   C5   C7   118.63  3.000
 OQT  F6   C5   C4   120.01  3.000
 OQT  C7   C5   C4   121.35  3.000
 OQT  H4   N13  C14  109.06  3.000
 OQT  H4   N13  C12  111.62  3.000
 OQT  C14  N13  C12  119.75  3.000
 OQT  H5   C14  C15  107.95  3.000
 OQT  H5   C14  C23  108.71  3.000
 OQT  C15  C14  C23  113.41  3.000
 OQT  H5   C14  N13  108.25  3.000
 OQT  C23  C14  N13  110.82  3.000
 OQT  C15  C14  N13  107.55  3.000
 OQT  H6   C23  C22  119.83  3.000
 OQT  H6   C23  C14  116.19  3.000
 OQT  C22  C23  C14  123.95  3.000
 OQT  H7   C22  C21  116.66  3.000
 OQT  H7   C22  C23  119.58  3.000
 OQT  C21  C22  C23  123.76  3.000
 OQT  H9   C21  H8   104.56  3.000
 OQT  H9   C21  C20  109.34  3.000
 OQT  H8   C21  C20  109.68  3.000
 OQT  H9   C21  C22  109.24  3.000
 OQT  H8   C21  C22  109.34  3.000
 OQT  C20  C21  C22  114.23  3.000
 OQT  C19  C20  C15  118.93  3.000
 OQT  C15  C20  C21  122.02  3.000
 OQT  C19  C20  C21  119.04  3.000
 OQT  C16  C15  C20  119.59  3.000
 OQT  C16  C15  C14  118.27  3.000
 OQT  C20  C15  C14  122.13  3.000
 OQT  H10  C19  C18  119.70  3.000
 OQT  H10  C19  C20  119.04  3.000
 OQT  C18  C19  C20  121.25  3.000
 OQT  H11  C18  C17  120.28  3.000
 OQT  H11  C18  C19  120.01  3.000
 OQT  C17  C18  C19  119.71  3.000
 OQT  H12  C17  C16  120.16  3.000
 OQT  H12  C17  C18  120.40  3.000
 OQT  C16  C17  C18  119.44  3.000
 OQT  H13  C16  C17  119.80  3.000
 OQT  H13  C16  C15  119.12  3.000
 OQT  C17  C16  C15  121.08  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
 OQT  CONST_01  C9   C10  C12  C4     0.00   0.0  0
 OQT  CONST_02  C9   C7   C5   C4     0.00   0.0  0
 OQT  CONST_03  C7   C9   C10  C12    0.00   0.0  0
 OQT  CONST_04  C7   C5   C4   C12    0.00   0.0  0
 OQT  CONST_05  C5   C4   C12  C10    0.00   0.0  0
 OQT  CONST_06  C5   C7   C9   C10    0.00   0.0  0
 OQT  CONST_07  C17  C18  C19  C20    0.00   0.0  0
 OQT  CONST_08  C17  C16  C15  C20    0.00   0.0  0
 OQT  CONST_09  C18  C19  C20  C15    0.00   0.0  0
 OQT  CONST_10  C18  C17  C16  C15    0.00   0.0  0
 OQT  CONST_11  C16  C17  C18  C19    0.00   0.0  0
 OQT  CONST_12  C16  C15  C20  C19    0.00   0.0  0
 OQT  CONST_13  C10  C12  C4   S2   180.00   0.0  0
 OQT  CONST_14  C7   C5   C4   S2   180.00   0.0  0
 OQT  CONST_15  F11  C10  C12  C4   180.00   0.0  0
 OQT  CONST_16  F8   C7   C5   C4   180.00   0.0  0
 OQT  CONST_17  F6   C5   C4   C12  180.00   0.0  0
 OQT  CONST_18  F8   C7   C9   C10  180.00   0.0  0
 OQT  CONST_19  C7   C9   C10  F11  180.00   0.0  0
 OQT  CONST_20  N13  C12  C10  C9   180.00   0.0  0
 OQT  CONST_21  F6   C5   C7   C9   180.00   0.0  0
 OQT  CONST_22  N13  C12  C4   C5   180.00   0.0  0
 OQT  CONST_25  H3   C9   C10  C12  180.00   0.0  0
 OQT  CONST_26  H13  C16  C15  C14    0.00   0.0  0
 OQT  CONST_27  H10  C19  C20  C21    0.00   0.0  0
 OQT  CONST_28  H11  C18  C19  C20  180.00   0.0  0
 OQT  CONST_29  H12  C17  C16  C15  180.00   0.0  0
 OQT  CONST_30  H4   N13  C12  C4     0.00   0.0  0
 OQT  Var_01    C21  C22  C23  C14    2.13  30.0  1
 OQT  Var_02    C20  C21  C22  C23    3.18  30.0  1
 OQT  Var_03    C19  C20  C21  C22  176.24  30.0  1
 OQT  Var_04    C12  C4   S2   O24   -6.47  30.0  2
 OQT  Var_05    H1   N3   S2   C4   -68.81  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OQT  chir_01  C14  C15  C23  N13  positiv

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
 OQT  plan-1  S2   0.020
 OQT  plan-1  C4   0.020
 OQT  plan-1  C12  0.020
 OQT  plan-1  C10  0.020
 OQT  plan-1  F11  0.020
 OQT  plan-1  C9   0.020
 OQT  plan-1  C7   0.020
 OQT  plan-1  F8   0.020
 OQT  plan-1  C5   0.020
 OQT  plan-1  F6   0.020
 OQT  plan-1  N13  0.020
 OQT  plan-1  H3   0.020
 OQT  plan-2  C14  0.020
 OQT  plan-2  C21  0.020
 OQT  plan-2  C20  0.020
 OQT  plan-2  C15  0.020
 OQT  plan-2  C19  0.020
 OQT  plan-2  C18  0.020
 OQT  plan-2  C17  0.020
 OQT  plan-2  C16  0.020
 OQT  plan-2  H10  0.020
 OQT  plan-2  H11  0.020
 OQT  plan-2  H12  0.020
 OQT  plan-2  H13  0.020
 OQT  plan-3  C12  0.020
 OQT  plan-3  N13  0.020
 OQT  plan-3  C14  0.020
 OQT  plan-3  H4   0.020

