# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:15:34 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C[C@@H](c2ccc(C[C@H](Nc3sc4ccccc4n3)c5[nH]c6ccccc6n5)cc2)[S](=O)(=O)N1
#
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
 F32  F32  '(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide'  ligand  56  35  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F32
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
 F32  C1    C  CH1   0  -0.615  -4.9463   0.0448   0.6676
 F32  C2    C  CH2   0  -0.564  -5.4088  -1.0492  -0.2893
 F32  C3    C  C     0   0.580  -6.9163  -0.9705  -0.3999
 F32  N4    N  NC1   0  -0.791  -7.3542   0.2648   0.0063
 F32  S5    S  S     0   1.422  -6.1451   1.3714   0.3708
 F32  O6    O  OS    0  -0.633  -6.4940   2.0978   1.5755
 F32  O7    O  OS    0  -0.626  -5.7922   2.1309  -0.8141
 F32  O9    O  O     0  -0.420  -7.6430  -1.8481  -0.7932
 F32  C11   C  CR6   0   0.173  -3.5435   0.5519   0.5539
 F32  C12   C  CR16  0  -0.279  -2.8349   0.8326   1.7157
 F32  C13   C  CR16  0  -0.308  -1.5366   1.3188   1.6518
 F32  C14   C  CR6   0   0.110  -0.9199   1.5376   0.4255
 F32  C15   C  CR16  0  -0.274  -1.6383   1.2637  -0.7378
 F32  C16   C  CR16  0  -0.279  -2.9336   0.7811  -0.6782
 F32  C21   C  CH2   0  -0.548   0.5002   2.0241   0.3522
 F32  C22   C  CH1   0  -0.161   1.4606   0.9328  -0.1451
 F32  N45   N  NH1   0  -0.679   1.4050  -0.2101   0.7394
 F32  C17   C  CR16  0  -0.279   7.0351   2.9791   0.3606
 F32  C19   C  CR16  0  -0.309   6.0780   2.2776   1.0738
 F32  C23   C  CR56  0   0.333   4.8678   2.0460   0.4310
 F32  C4    C  CR56  0   0.132   4.6080   2.4873  -0.8780
 F32  C5    C  CR16  0  -0.338   5.5858   3.1916  -1.5795
 F32  C6    C  CR16  0  -0.271   6.7926   3.4300  -0.9459
 F32  N11   N  NR15  0  -0.693   3.7185   1.4068   0.8135
 F32  C25   C  CR5   0   0.477   2.8551   1.4738  -0.2291
 F32  N13   N  N     0  -0.472   3.3399   2.1099  -1.2570
 F32  C7    C  CR16  0  -0.277   3.7553  -5.5501  -0.8217
 F32  C8    C  CR16  0  -0.282   2.9751  -5.0613   0.2165
 F32  C9    C  CR56  0  -0.247   2.6389  -3.7171   0.1994
 F32  C18   C  CR56  0   0.378   3.0592  -2.8528  -0.8258
 F32  C20   C  CR16  0  -0.321   3.8429  -3.3634  -1.8583
 F32  C24   C  CR16  0  -0.256   4.1829  -4.7063  -1.8475
 F32  S1    S  S2    0   0.194   1.6860  -2.8215   1.3488
 F32  C10   C  CR5   0   0.295   1.9316  -1.3885   0.3566
 F32  N1    N  N     0  -0.464   2.6432  -1.5479  -0.7080
 F32  H1    H  HCH1  0   0.369  -5.1479  -0.2695   1.6947
 F32  H2C1  H  HCH2  0   0.331  -5.1090  -2.0312   0.0725
 F32  H2C2  H  HCH2  0   0.318  -4.9928  -0.9275  -1.2920
 F32  H4    H  HNC1  0   0.451  -8.3226   0.5567  -0.0820
 F32  H12   H  HCR6  0   0.267  -3.2931   0.6635   2.6822
 F32  H13   H  HCR6  0   0.267  -1.0039   1.5332   2.5707
 F32  H15   H  HCR6  0   0.262  -1.1836   1.4369  -1.7059
 F32  H16   H  HCR6  0   0.262  -3.4593   0.5836  -1.6029
 F32  H211  H  HCH2  0   0.292   0.5764   2.8649  -0.3390
 F32  H212  H  HCH2  0   0.278   0.8281   2.3820   1.3312
 F32  H22   H  HCH1  0   0.287   1.1673   0.6398  -1.1584
 F32  H45   H  HNH1  0   0.413   0.7257  -0.2064   1.4834
 F32  H19   H  HCR6  0   0.266   6.2666   1.9303   2.0810
 F32  H5    H  HCR6  0   0.254   5.4016   3.5407  -2.5874
 F32  H6    H  HCR6  0   0.252   7.5687   3.9768  -1.4653
 F32  H11   H  HNR5  0   0.417   3.5459   0.9481   1.6944
 F32  H7    H  HCR6  0   0.260   4.0331  -6.5955  -0.8323
 F32  H8    H  HCR6  0   0.271   2.6413  -5.7131   1.0129
 F32  H20   H  HCR6  0   0.260   4.1769  -2.7105  -2.6543
 F32  H24   H  HCR6  0   0.259   4.7900  -5.1072  -2.6485
 F32  H17   H  HCR6  0   0.255   7.9929   3.1848   0.8207

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
 F32  C1   C2    single    1.525  0.020  1.525
 F32  C1   S5    single    1.812  0.020  1.812
 F32  C1   C11   single    1.496  0.020  1.496
 F32  C1   H1    single    0.970  0.020  1.090
 F32  C2   C3    single    1.514  0.020  1.514
 F32  C2   H2C1  single    0.970  0.020  1.090
 F32  C2   H2C2  single    0.970  0.020  1.090
 F32  C3   N4    single    1.372  0.020  1.372
 F32  C3   O9    double    1.205  0.020  1.205
 F32  N4   S5    single    1.679  0.020  1.679
 F32  N4   H4    single    0.860  0.020  1.020
 F32  S5   O6    double    1.449  0.020  1.449
 F32  S5   O7    double    1.451  0.020  1.451
 F32  C11  C12   aromatic  1.389  0.020  1.389
 F32  C11  C16   aromatic  1.394  0.020  1.394
 F32  C12  C13   aromatic  1.388  0.020  1.388
 F32  C12  H12   single    0.930  0.020  1.080
 F32  C13  C14   aromatic  1.390  0.020  1.390
 F32  C13  H13   single    0.930  0.020  1.080
 F32  C14  C15   aromatic  1.394  0.020  1.394
 F32  C14  C21   single    1.503  0.020  1.503
 F32  C15  C16   aromatic  1.384  0.020  1.384
 F32  C15  H15   single    0.930  0.020  1.080
 F32  C16  H16   single    0.930  0.020  1.080
 F32  C21  C22   single    1.536  0.020  1.536
 F32  C21  H211  single    0.970  0.020  1.090
 F32  C21  H212  single    0.970  0.020  1.090
 F32  C22  N45   single    1.446  0.020  1.446
 F32  C22  C25   single    1.498  0.020  1.498
 F32  C22  H22   single    0.970  0.020  1.090
 F32  N45  C10   single    1.346  0.020  1.346
 F32  N45  H45   single    0.890  0.020  1.040
 F32  C17  C19   aromatic  1.384  0.020  1.384
 F32  C17  C6    aromatic  1.403  0.020  1.403
 F32  C17  H17   single    0.930  0.020  1.080
 F32  C19  C23   aromatic  1.390  0.020  1.390
 F32  C19  H19   single    0.930  0.020  1.080
 F32  C23  C4    aromatic  1.406  0.020  1.406
 F32  C23  N11   aromatic  1.370  0.020  1.370
 F32  C4   C5    aromatic  1.394  0.020  1.394
 F32  C4   N13   aromatic  1.376  0.020  1.376
 F32  C5   C6    aromatic  1.384  0.020  1.384
 F32  C5   H5    single    0.930  0.020  1.080
 F32  C6   H6    single    0.930  0.020  1.080
 F32  N11  C25   aromatic  1.355  0.020  1.355
 F32  N11  H11   single    0.860  0.020  1.020
 F32  C25  N13   aromatic  1.302  0.020  1.302
 F32  C7   C8    aromatic  1.388  0.020  1.388
 F32  C7   C24   aromatic  1.395  0.020  1.395
 F32  C7   H7    single    0.930  0.020  1.080
 F32  C8   C9    aromatic  1.386  0.020  1.386
 F32  C8   H8    single    0.930  0.020  1.080
 F32  C9   C18   aromatic  1.405  0.020  1.405
 F32  C9   S1    aromatic  1.741  0.020  1.741
 F32  C18  C20   aromatic  1.393  0.020  1.393
 F32  C18  N1    aromatic  1.375  0.020  1.375
 F32  C20  C24   aromatic  1.385  0.020  1.385
 F32  C20  H20   single    0.930  0.020  1.080
 F32  C24  H24   single    0.930  0.020  1.080
 F32  S1   C10   aromatic  1.760  0.020  1.760
 F32  C10  N1    aromatic  1.290  0.020  1.290

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
 F32  H1    C1   C11   109.99  3.000
 F32  H1    C1   S5    104.03  3.000
 F32  C11   C1   S5    111.08  3.000
 F32  H1    C1   C2    109.11  3.000
 F32  C11   C1   C2    118.67  3.000
 F32  S5    C1   C2    102.81  3.000
 F32  H2C2  C2   H2C1  107.50  3.000
 F32  H2C2  C2   C3    107.85  3.000
 F32  H2C1  C2   C3    110.21  3.000
 F32  H2C2  C2   C1    112.36  3.000
 F32  H2C1  C2   C1    110.79  3.000
 F32  C3    C2   C1    108.09  3.000
 F32  O9    C3   N4    124.03  3.000
 F32  O9    C3   C2    125.90  3.000
 F32  N4    C3   C2    110.06  3.000
 F32  H4    N4   S5    121.08  3.000
 F32  H4    N4   C3    122.52  3.000
 F32  S5    N4   C3    115.33  3.000
 F32  O7    S5   O6    118.36  3.000
 F32  O7    S5   N4    110.05  3.000
 F32  O6    S5   N4    109.72  3.000
 F32  O7    S5   C1    110.85  3.000
 F32  O6    S5   C1    112.95  3.000
 F32  N4    S5   C1     91.69  3.000
 F32  C16   C11  C12   118.87  3.000
 F32  C16   C11  C1    122.23  3.000
 F32  C12   C11  C1    118.89  3.000
 F32  H12   C12  C13   119.44  3.000
 F32  H12   C12  C11   119.93  3.000
 F32  C13   C12  C11   120.62  3.000
 F32  H13   C13  C14   119.92  3.000
 F32  H13   C13  C12   119.36  3.000
 F32  C14   C13  C12   120.72  3.000
 F32  C21   C14  C15   120.64  3.000
 F32  C21   C14  C13   120.88  3.000
 F32  C15   C14  C13   118.46  3.000
 F32  H15   C15  C16   119.15  3.000
 F32  H15   C15  C14   119.86  3.000
 F32  C16   C15  C14   120.99  3.000
 F32  H16   C16  C15   118.80  3.000
 F32  H16   C16  C11   120.86  3.000
 F32  C15   C16  C11   120.34  3.000
 F32  H212  C21  H211  107.11  3.000
 F32  H212  C21  C22   109.58  3.000
 F32  H211  C21  C22   107.37  3.000
 F32  H212  C21  C14   110.23  3.000
 F32  H211  C21  C14   110.26  3.000
 F32  C22   C21  C14   112.12  3.000
 F32  H22   C22  C25   107.11  3.000
 F32  H22   C22  N45   110.13  3.000
 F32  C25   C22  N45   110.82  3.000
 F32  H22   C22  C21   108.80  3.000
 F32  C25   C22  C21   110.09  3.000
 F32  N45   C22  C21   109.83  3.000
 F32  H45   N45  C10   118.49  3.000
 F32  H45   N45  C22   118.33  3.000
 F32  C10   N45  C22   120.19  3.000
 F32  H17   C17  C6    119.18  3.000
 F32  H17   C17  C19   119.29  3.000
 F32  C6    C17  C19   121.53  3.000
 F32  H19   C19  C23   121.93  3.000
 F32  H19   C19  C17   121.44  3.000
 F32  C23   C19  C17   116.63  3.000
 F32  N11   C23  C4    104.56  3.000
 F32  N11   C23  C19   132.79  3.000
 F32  C4    C23  C19   122.64  3.000
 F32  N13   C4   C5    130.25  3.000
 F32  N13   C4   C23   109.92  3.000
 F32  C5    C4   C23   119.83  3.000
 F32  H5    C5   C6    121.28  3.000
 F32  H5    C5   C4    120.80  3.000
 F32  C6    C5   C4    117.92  3.000
 F32  H6    C6   C5    119.52  3.000
 F32  H6    C6   C17   119.04  3.000
 F32  C5    C6   C17   121.44  3.000
 F32  H11   N11  C25   125.84  3.000
 F32  H11   N11  C23   126.88  3.000
 F32  C25   N11  C23   107.26  3.000
 F32  N13   C25  N11   113.21  3.000
 F32  N13   C25  C22   124.55  3.000
 F32  N11   C25  C22   122.14  3.000
 F32  C25   N13  C4    105.04  3.000
 F32  H7    C7   C24   119.89  3.000
 F32  H7    C7   C8    119.49  3.000
 F32  C24   C7   C8    120.62  3.000
 F32  H8    C8   C9    121.25  3.000
 F32  H8    C8   C7    120.79  3.000
 F32  C9    C8   C7    117.96  3.000
 F32  S1    C9   C18   109.21  3.000
 F32  S1    C9   C8    128.58  3.000
 F32  C18   C9   C8    122.21  3.000
 F32  N1    C18  C20   125.56  3.000
 F32  N1    C18  C9    115.52  3.000
 F32  C20   C18  C9    118.92  3.000
 F32  H20   C20  C24   120.98  3.000
 F32  H20   C20  C18   119.85  3.000
 F32  C24   C20  C18   119.18  3.000
 F32  H24   C24  C20   119.41  3.000
 F32  H24   C24  C7    119.48  3.000
 F32  C20   C24  C7    121.11  3.000
 F32  C10   S1   C9     88.29  3.000
 F32  N1    C10  S1    116.20  3.000
 F32  N1    C10  N45   123.94  3.000
 F32  S1    C10  N45   119.85  3.000
 F32  C10   N1   C18   110.78  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
 F32  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 F32  CONST_02  C14  C15  C16  C11    0.00   0.0  0
 F32  CONST_03  C15  C16  C11  C12    0.00   0.0  0
 F32  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 F32  CONST_05  C16  C11  C12  C13    0.00   0.0  0
 F32  CONST_06  C16  C15  C14  C13    0.00   0.0  0
 F32  CONST_07  C4   C23  C19  C17    0.00   0.0  0
 F32  CONST_08  N11  C23  C19  C17  180.00   0.0  0
 F32  CONST_09  C4   C5   C6   C17    0.00   0.0  0
 F32  CONST_10  C5   C6   C17  C19    0.00   0.0  0
 F32  CONST_11  C5   C4   C23  C19    0.00   0.0  0
 F32  CONST_12  N13  C4   C23  C19  180.00   0.0  0
 F32  CONST_13  C25  N11  C23  C19  180.00   0.0  0
 F32  CONST_14  C6   C17  C19  C23    0.00   0.0  0
 F32  CONST_15  C6   C5   C4   C23    0.00   0.0  0
 F32  CONST_16  C25  N13  C4   C23    0.00   0.0  0
 F32  CONST_17  N13  C25  N11  C23    0.00   0.0  0
 F32  CONST_18  C25  N11  C23  C4     0.00   0.0  0
 F32  CONST_19  N11  C25  N13  C4     0.00   0.0  0
 F32  CONST_20  N11  C23  C4   C5   180.00   0.0  0
 F32  CONST_21  C25  N13  C4   C5   180.00   0.0  0
 F32  CONST_22  N13  C4   C5   C6   180.00   0.0  0
 F32  CONST_23  N13  C4   C23  N11    0.00   0.0  0
 F32  CONST_24  C18  C9   C8   C7     0.00   0.0  0
 F32  CONST_25  S1   C9   C8   C7   180.00   0.0  0
 F32  CONST_26  C18  C20  C24  C7     0.00   0.0  0
 F32  CONST_27  C20  C24  C7   C8     0.00   0.0  0
 F32  CONST_28  C20  C18  C9   C8     0.00   0.0  0
 F32  CONST_29  N1   C18  C9   C8   180.00   0.0  0
 F32  CONST_30  C10  S1   C9   C8   180.00   0.0  0
 F32  CONST_31  C24  C7   C8   C9     0.00   0.0  0
 F32  CONST_32  C24  C20  C18  C9     0.00   0.0  0
 F32  CONST_33  C10  N1   C18  C9     0.00   0.0  0
 F32  CONST_34  N1   C10  S1   C9     0.00   0.0  0
 F32  CONST_35  C10  S1   C9   C18    0.00   0.0  0
 F32  CONST_36  S1   C10  N1   C18    0.00   0.0  0
 F32  CONST_37  S1   C9   C18  C20  180.00   0.0  0
 F32  CONST_38  C10  N1   C18  C20  180.00   0.0  0
 F32  CONST_39  N1   C18  C20  C24  180.00   0.0  0
 F32  CONST_40  N1   C18  C9   S1     0.00   0.0  0
 F32  CONST_41  C13  C12  C11  C1   180.00   0.0  0
 F32  CONST_42  C15  C16  C11  C1   180.00   0.0  0
 F32  CONST_43  S5   N4   C3   C2     0.00   0.0  0
 F32  CONST_44  C21  C14  C13  C12  180.00   0.0  0
 F32  CONST_45  C21  C14  C15  C16  180.00   0.0  0
 F32  CONST_46  C23  N11  C25  C22  180.00   0.0  0
 F32  CONST_47  C4   N13  C25  C22  180.00   0.0  0
 F32  CONST_48  C9   S1   C10  N45  180.00   0.0  0
 F32  CONST_49  C18  N1   C10  N45  180.00   0.0  0
 F32  CONST_50  O9   C3   N4   S5   180.00   0.0  0
 F32  CONST_51  H12  C12  C11  C1     0.00   0.0  0
 F32  CONST_52  H16  C16  C11  C1     0.00   0.0  0
 F32  CONST_53  H13  C13  C12  C11  180.00   0.0  0
 F32  CONST_54  H15  C15  C16  C11  180.00   0.0  0
 F32  CONST_55  H5   C5   C6   C17  180.00   0.0  0
 F32  CONST_56  H6   C6   C17  C19  180.00   0.0  0
 F32  CONST_57  H11  N11  C23  C19    0.00   0.0  0
 F32  CONST_58  H17  C17  C19  C23  180.00   0.0  0
 F32  CONST_59  H19  C19  C23  C4   180.00   0.0  0
 F32  CONST_60  H20  C20  C24  C7   180.00   0.0  0
 F32  CONST_61  H24  C24  C7   C8   180.00   0.0  0
 F32  CONST_62  H7   C7   C8   C9   180.00   0.0  0
 F32  CONST_63  H8   C8   C9   C18  180.00   0.0  0
 F32  CONST_64  H4   N4   C3   C2   180.00   0.0  0
 F32  CONST_65  S1   C10  N45  C22  180.00   0.0  0
 F32  CONST_66  N1   C10  N45  C22    0.00   0.0  0
 F32  CONST_67  H45  N45  C10  S1     0.00   0.0  0
 F32  Var_01    N4   C3   C2   C1    19.59  30.0  1
 F32  Var_02    C3   N4   S5   C1   -22.59  30.0  1
 F32  Var_03    C22  C21  C14  C13  108.92  30.0  2

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
 F32  chir_01  C1   C2   S5   C11  positiv
 F32  chir_02  C22  N45  C21  C25  negativ

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
 F32  plan-1  C1   0.020
 F32  plan-1  C11  0.020
 F32  plan-1  C12  0.020
 F32  plan-1  C13  0.020
 F32  plan-1  C14  0.020
 F32  plan-1  C15  0.020
 F32  plan-1  C16  0.020
 F32  plan-1  C21  0.020
 F32  plan-1  H12  0.020
 F32  plan-1  H13  0.020
 F32  plan-1  H15  0.020
 F32  plan-1  H16  0.020
 F32  plan-2  C22  0.020
 F32  plan-2  C17  0.020
 F32  plan-2  C19  0.020
 F32  plan-2  C23  0.020
 F32  plan-2  C4   0.020
 F32  plan-2  C5   0.020
 F32  plan-2  C6   0.020
 F32  plan-2  N11  0.020
 F32  plan-2  C25  0.020
 F32  plan-2  N13  0.020
 F32  plan-2  H19  0.020
 F32  plan-2  H5   0.020
 F32  plan-2  H6   0.020
 F32  plan-2  H11  0.020
 F32  plan-2  H17  0.020
 F32  plan-3  N45  0.020
 F32  plan-3  C7   0.020
 F32  plan-3  C8   0.020
 F32  plan-3  C9   0.020
 F32  plan-3  C18  0.020
 F32  plan-3  C20  0.020
 F32  plan-3  C24  0.020
 F32  plan-3  S1   0.020
 F32  plan-3  C10  0.020
 F32  plan-3  N1   0.020
 F32  plan-3  H7   0.020
 F32  plan-3  H8   0.020
 F32  plan-3  H20  0.020
 F32  plan-3  H24  0.020
 F32  plan-4  C22  0.020
 F32  plan-4  N45  0.020
 F32  plan-4  C10  0.020
 F32  plan-4  H45  0.020
 F32  plan-5  C2   0.020
 F32  plan-5  C3   0.020
 F32  plan-5  N4   0.020
 F32  plan-5  S5   0.020
 F32  plan-5  O9   0.020
 F32  plan-5  H4   0.020

