# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:49:21 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23
#
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
 5DU  5DU  2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide  ligand  44  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5DU
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
 5DU  F13  F  F     0  -0.287   0.9910  -2.0168   0.2214
 5DU  C9   C  CR6   0   0.679   1.0930  -0.6895   0.2304
 5DU  C8   C  CR6   0  -0.573   2.2941  -0.1333   0.6385
 5DU  S24  S  S2    0   0.054   3.6399  -1.1236   1.1872
 5DU  C25  C  CH2   0  -0.569   4.3092  -1.6556  -0.4259
 5DU  C26  C  CH2   0  -0.140   5.4980  -2.5642  -0.1643
 5DU  O27  O  OH1   0  -0.666   6.0001  -2.9625  -1.4170
 5DU  C7   C  CR6   0   0.498   2.3699   1.2490   0.6668
 5DU  F12  F  F     0  -0.277   3.4747   1.8521   1.0816
 5DU  C6   C  CR6   0   0.495   1.3046   2.0223   0.2559
 5DU  F11  F  F     0  -0.289   1.4329   3.3460   0.3214
 5DU  C10  C  CR6   0   0.112  -0.0201   0.0491  -0.1716
 5DU  C5   C  CR6   0  -0.476   0.1268   1.4419  -0.1961
 5DU  S1   S  S     0   1.380  -1.0702   2.5673  -0.9321
 5DU  O3   O  OS    0  -0.613  -2.1853   1.8514  -1.5083
 5DU  N4   N  NC2   0  -0.890  -1.6309   3.3793   0.3821
 5DU  O2   O  OS    0  -0.638  -0.2765   3.4284  -1.7904
 5DU  N14  N  NH1   0  -0.633  -1.2300  -0.5944  -0.4817
 5DU  C15  C  CR15  0  -0.168  -1.9715  -1.0922   0.6940
 5DU  C19  C  CR56  0   0.092  -3.1636  -1.8709   0.2039
 5DU  C20  C  CR16  0  -0.318  -3.1955  -3.1600  -0.3030
 5DU  C21  C  CR16  0  -0.262  -4.4125  -3.6851  -0.7261
 5DU  C22  C  CR16  0  -0.254  -5.5721  -2.9215  -0.6405
 5DU  C23  C  CR16  0  -0.328  -5.5339  -1.6263  -0.1330
 5DU  C18  C  CR56  0   0.098  -4.3210  -1.1035   0.2894
 5DU  C17  C  CH2   0  -0.491  -4.0161   0.2484   0.8688
 5DU  C16  C  CH2   0  -0.463  -2.6298   0.0393   1.4949
 5DU  H1   H  HCH2  0   0.282   3.5366  -2.1878  -0.9802
 5DU  H2   H  HCH2  0   0.285   4.6154  -0.7756  -0.9918
 5DU  H3   H  HCH2  0   0.212   6.2494  -2.0220   0.4224
 5DU  H4   H  HCH2  0   0.211   5.1745  -3.4228   0.4372
 5DU  H5   H  HOH1  0   0.460   6.7726  -3.5155  -1.2676
 5DU  H6   H  HNC2  0   0.426  -1.1719   4.2651   0.5593
 5DU  H7   H  HNC2  0   0.429  -2.6404   3.4686   0.3866
 5DU  H8   H  HNH1  0   0.374  -1.0702  -1.3534  -1.1334
 5DU  H9   H  HCR5  0   0.249  -1.3304  -1.7024   1.3416
 5DU  H10  H  HCR6  0   0.248  -2.2940  -3.7588  -0.3614
 5DU  H11  H  HCR6  0   0.254  -4.4589  -4.6935  -1.1169
 5DU  H12  H  HCR6  0   0.254  -6.5155  -3.3432  -0.9629
 5DU  H13  H  HCR6  0   0.248  -6.4438  -1.0426  -0.0609
 5DU  H14  H  HCH2  0   0.253  -3.9871   0.9986   0.0761
 5DU  H15  H  HCH2  0   0.248  -4.7578   0.5764   1.5984
 5DU  H16  H  HCH2  0   0.250  -2.7477  -0.3070   2.5237
 5DU  H17  H  HCH2  0   0.242  -2.0259   0.9459   1.5386

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
 5DU  O27  C26  single    1.407  0.020  1.407
 5DU  C26  C25  single    1.519  0.020  1.519
 5DU  C23  C18  aromatic  1.387  0.020  1.387
 5DU  C23  C22  aromatic  1.392  0.020  1.392
 5DU  C17  C18  single    1.502  0.020  1.502
 5DU  C17  C16  single    1.535  0.020  1.535
 5DU  C18  C19  aromatic  1.391  0.020  1.391
 5DU  C22  C21  aromatic  1.391  0.020  1.391
 5DU  C21  C20  aromatic  1.391  0.020  1.391
 5DU  C19  C20  aromatic  1.385  0.020  1.385
 5DU  C19  C15  single    1.506  0.020  1.506
 5DU  F13  C9   single    1.331  0.020  1.331
 5DU  C15  C16  single    1.535  0.020  1.535
 5DU  C15  N14  single    1.476  0.020  1.476
 5DU  C25  S24  single    1.826  0.020  1.826
 5DU  S24  C8   single    1.759  0.020  1.759
 5DU  N14  C10  single    1.405  0.020  1.405
 5DU  C9   C8   aromatic  1.385  0.020  1.385
 5DU  C9   C10  aromatic  1.395  0.020  1.395
 5DU  C8   C7   aromatic  1.385  0.020  1.385
 5DU  C10  C5   aromatic  1.401  0.020  1.401
 5DU  C7   C6   aromatic  1.379  0.020  1.379
 5DU  C7   F12  single    1.325  0.020  1.325
 5DU  C5   C6   aromatic  1.389  0.020  1.389
 5DU  C5   S1   single    1.800  0.020  1.800
 5DU  C6   F11  single    1.332  0.020  1.332
 5DU  N4   S1   single    1.643  0.020  1.643
 5DU  S1   O2   double    1.452  0.020  1.452
 5DU  S1   O3   double    1.445  0.020  1.445
 5DU  C25  H1   single    0.970  0.020  1.090
 5DU  C25  H2   single    0.970  0.020  1.090
 5DU  C26  H3   single    0.970  0.020  1.090
 5DU  C26  H4   single    0.970  0.020  1.090
 5DU  O27  H5   single    0.850  0.020  0.980
 5DU  N4   H6   single    0.890  0.020  1.040
 5DU  N4   H7   single    0.890  0.020  1.040
 5DU  N14  H8   single    0.890  0.020  1.040
 5DU  C15  H9   single    0.970  0.020  1.090
 5DU  C20  H10  single    0.930  0.020  1.080
 5DU  C21  H11  single    0.930  0.020  1.080
 5DU  C22  H12  single    0.930  0.020  1.080
 5DU  C23  H13  single    0.930  0.020  1.080
 5DU  C17  H14  single    0.970  0.020  1.090
 5DU  C17  H15  single    0.970  0.020  1.090
 5DU  C16  H16  single    0.970  0.020  1.090
 5DU  C16  H17  single    0.970  0.020  1.090

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
 5DU  C10  C9   C8   124.35  3.000
 5DU  C10  C9   F13  117.70  3.000
 5DU  C8   C9   F13  117.96  3.000
 5DU  C7   C8   S24  120.92  3.000
 5DU  C7   C8   C9   117.02  3.000
 5DU  S24  C8   C9   121.96  3.000
 5DU  C25  S24  C8    99.73  3.000
 5DU  H2   C25  H1   109.23  3.000
 5DU  H2   C25  C26  110.64  3.000
 5DU  H1   C25  C26  110.51  3.000
 5DU  H2   C25  S24  109.05  3.000
 5DU  H1   C25  S24  109.38  3.000
 5DU  C26  C25  S24  108.00  3.000
 5DU  H4   C26  H3   107.20  3.000
 5DU  H4   C26  O27  111.82  3.000
 5DU  H3   C26  O27  111.82  3.000
 5DU  H4   C26  C25  109.37  3.000
 5DU  H3   C26  C25  109.43  3.000
 5DU  O27  C26  C25  107.17  3.000
 5DU  H5   O27  C26  108.12  3.000
 5DU  C6   C7   F12  118.82  3.000
 5DU  F12  C7   C8   120.42  3.000
 5DU  C6   C7   C8   120.76  3.000
 5DU  C5   C6   F11  120.88  3.000
 5DU  F11  C6   C7   117.93  3.000
 5DU  C5   C6   C7   121.19  3.000
 5DU  N14  C10  C5   122.80  3.000
 5DU  C5   C10  C9   116.61  3.000
 5DU  N14  C10  C9   120.55  3.000
 5DU  S1   C5   C10  123.99  3.000
 5DU  S1   C5   C6   115.84  3.000
 5DU  C10  C5   C6   119.92  3.000
 5DU  O2   S1   N4   111.48  3.000
 5DU  O2   S1   O3   118.68  3.000
 5DU  N4   S1   O3   107.49  3.000
 5DU  O3   S1   C5   111.50  3.000
 5DU  O2   S1   C5   104.41  3.000
 5DU  N4   S1   C5   102.05  3.000
 5DU  H7   N4   H6   111.92  3.000
 5DU  H7   N4   S1   112.76  3.000
 5DU  H6   N4   S1   114.66  3.000
 5DU  H8   N14  C15  109.81  3.000
 5DU  H8   N14  C10  110.44  3.000
 5DU  C15  N14  C10  114.28  3.000
 5DU  H9   C15  C16  110.66  3.000
 5DU  H9   C15  C19  111.55  3.000
 5DU  C16  C15  C19  102.22  3.000
 5DU  H9   C15  N14  111.36  3.000
 5DU  C16  C15  N14  112.48  3.000
 5DU  C19  C15  N14  108.23  3.000
 5DU  C18  C19  C20  121.10  3.000
 5DU  C20  C19  C15  128.20  3.000
 5DU  C18  C19  C15  110.69  3.000
 5DU  H10  C20  C21  120.17  3.000
 5DU  H10  C20  C19  120.97  3.000
 5DU  C21  C20  C19  118.85  3.000
 5DU  H11  C21  C22  119.86  3.000
 5DU  H11  C21  C20  119.93  3.000
 5DU  C22  C21  C20  120.21  3.000
 5DU  H12  C22  C23  119.68  3.000
 5DU  H12  C22  C21  119.62  3.000
 5DU  C23  C22  C21  120.69  3.000
 5DU  H13  C23  C18  120.75  3.000
 5DU  H13  C23  C22  120.17  3.000
 5DU  C18  C23  C22  119.08  3.000
 5DU  C17  C18  C23  129.37  3.000
 5DU  C17  C18  C19  110.57  3.000
 5DU  C23  C18  C19  120.06  3.000
 5DU  H15  C17  H14  107.28  3.000
 5DU  H15  C17  C16  112.47  3.000
 5DU  H14  C17  C16  111.45  3.000
 5DU  H15  C17  C18  112.99  3.000
 5DU  H14  C17  C18  110.10  3.000
 5DU  C16  C17  C18  102.59  3.000
 5DU  H17  C16  H16  106.61  3.000
 5DU  H17  C16  C17  113.77  3.000
 5DU  H16  C16  C17  109.26  3.000
 5DU  H17  C16  C15  113.36  3.000
 5DU  H16  C16  C15  107.71  3.000
 5DU  C17  C16  C15  105.96  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
 5DU  CONST_01  C6   C7   C8   C9      0.00   0.0  0
 5DU  CONST_02  C6   C5   C10  C9      0.00   0.0  0
 5DU  CONST_03  C5   C10  C9   C8      0.00   0.0  0
 5DU  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 5DU  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 5DU  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 5DU  CONST_07  C22  C23  C18  C19     0.00   0.0  0
 5DU  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 5DU  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 5DU  CONST_10  C23  C18  C19  C20     0.00   0.0  0
 5DU  CONST_11  C18  C23  C22  C21     0.00   0.0  0
 5DU  CONST_12  C18  C19  C20  C21     0.00   0.0  0
 5DU  CONST_13  C7   C8   C9   F13   180.00   0.0  0
 5DU  CONST_14  C5   C10  C9   F13   180.00   0.0  0
 5DU  CONST_15  F12  C7   C8   C9    180.00   0.0  0
 5DU  CONST_16  S1   C5   C10  C9    180.00   0.0  0
 5DU  CONST_17  N14  C10  C9   C8    180.00   0.0  0
 5DU  CONST_18  F11  C6   C7   C8    180.00   0.0  0
 5DU  CONST_19  C10  C9   C8   S24   180.00   0.0  0
 5DU  CONST_20  C6   C7   C8   S24   180.00   0.0  0
 5DU  CONST_21  S1   C5   C6   C7    180.00   0.0  0
 5DU  CONST_22  C5   C6   C7   F12   180.00   0.0  0
 5DU  CONST_23  N14  C10  C5   C6    180.00   0.0  0
 5DU  CONST_24  C10  C5   C6   F11   180.00   0.0  0
 5DU  CONST_27  H10  C20  C19  C15     0.00   0.0  0
 5DU  CONST_28  H13  C23  C18  C19   180.00   0.0  0
 5DU  CONST_29  H11  C21  C20  C19   180.00   0.0  0
 5DU  CONST_30  H12  C22  C21  C20   180.00   0.0  0
 5DU  Var_01    C18  C17  C16  C15    26.77  30.0  1
 5DU  Var_02    C16  C17  C18  C19   -16.15  30.0  1
 5DU  Var_03    C7   C8   S24  C25  -103.83  30.0  2
 5DU  Var_04    N4   S1   C5   C6    -72.24  30.0  2
 5DU  Var_05    C26  C25  S24  C8   -179.07  30.0  1
 5DU  Var_06    H6   N4   S1   C5     95.59  30.0  3
 5DU  Var_07    O27  C26  C25  S24  -179.96  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
 5DU  chir_01  C15  C19  C16  N14  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
 5DU  plan-1  F13  0.020
 5DU  plan-1  C9   0.020
 5DU  plan-1  C8   0.020
 5DU  plan-1  S24  0.020
 5DU  plan-1  C7   0.020
 5DU  plan-1  F12  0.020
 5DU  plan-1  C6   0.020
 5DU  plan-1  F11  0.020
 5DU  plan-1  C10  0.020
 5DU  plan-1  C5   0.020
 5DU  plan-1  S1   0.020
 5DU  plan-1  N14  0.020
 5DU  plan-2  C15  0.020
 5DU  plan-2  C19  0.020
 5DU  plan-2  C20  0.020
 5DU  plan-2  C21  0.020
 5DU  plan-2  C22  0.020
 5DU  plan-2  C23  0.020
 5DU  plan-2  C18  0.020
 5DU  plan-2  C17  0.020
 5DU  plan-2  H10  0.020
 5DU  plan-2  H11  0.020
 5DU  plan-2  H12  0.020
 5DU  plan-2  H13  0.020
 5DU  plan-3  C10  0.020
 5DU  plan-3  N14  0.020
 5DU  plan-3  C15  0.020
 5DU  plan-3  H8   0.020

