# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:44:00 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
#
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
 MLQ  MLQ  '(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid'  ligand  53  32  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MLQ
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
 MLQ  N1   N   N      0  -0.393   -1.5982   0.8104  -0.9459
 MLQ  C2   C   CR16   0  -0.252    4.2244  -1.0773  -1.0479
 MLQ  O2   O   OC    -1  -0.582   -2.6633  -2.3242  -1.0860
 MLQ  C4   C   CR6    0   0.258    2.3206   2.1257  -0.6230
 MLQ  C5   C   CR16   0  -0.257    1.7081   2.1573  -1.8802
 MLQ  C6   C   CR16   0  -0.317    0.4094   1.7174  -2.0421
 MLQ  C19  C   CR6    0  -0.038    4.6738  -0.1789   1.1325
 MLQ  C20  C   CR16   0  -0.144    4.4194  -1.4137   1.7026
 MLQ  C    C   CR6    0  -0.042    4.0725  -2.4740   0.8792
 MLQ  CL   CL  CL     0  -0.086    3.7576  -4.0104   1.5888
 MLQ  C3   C   CR6    0  -0.128    4.5810  -0.0014  -0.2459
 MLQ  C1   C   CR16   0  -0.184    3.9703  -2.3191  -0.4933
 MLQ  S    S   S      0   1.372    4.8752   1.5724  -1.0273
 MLQ  O    O   OS     0  -0.635    6.1185   2.1377  -0.5464
 MLQ  O3   O   OS     0  -0.628    4.6765   1.3680  -2.4484
 MLQ  N    N   NC1    0  -0.804    3.6633   2.5703  -0.4894
 MLQ  C18  C   CR16   0  -0.295    1.6348   1.6678   0.4935
 MLQ  C17  C   CR56   0  -0.256    0.3250   1.2515   0.3231
 MLQ  C7   C   CR56   0   0.373   -0.3003   1.2579  -0.9342
 MLQ  S2   S   S2     0   0.243   -0.7823   0.6400   1.5075
 MLQ  C8   C   CR5    0  -0.088   -1.9767   0.4598   0.2316
 MLQ  S1   S   S2     0   0.086   -3.5350  -0.1388   0.6708
 MLQ  C9   C   CH1    0  -0.481   -4.2355  -0.5114  -0.9670
 MLQ  C10  C   C      0   0.454   -3.4138  -1.5825  -1.7340
 MLQ  O1   O   O      0  -0.610   -3.6516  -1.6079  -2.9562
 MLQ  C11  C   CH2    0  -0.437   -5.6695  -0.9994  -0.7503
 MLQ  C12  C   CH2    0  -0.414   -6.6320   0.0351  -0.1781
 MLQ  C13  C   CH2    0  -0.411   -8.0458  -0.5148  -0.0328
 MLQ  C14  C   CH2    0  -0.407   -9.0374   0.5073   0.5081
 MLQ  C15  C   CH2    0  -0.418  -10.4428  -0.0551   0.6840
 MLQ  C16  C   CH3    0  -0.663  -11.4311   0.9716   1.2200
 MLQ  H1   H   HCR6   0   0.303    4.1409  -0.9534  -2.1178
 MLQ  H3   H   HCR6   0   0.274    2.2530   2.5429  -2.7298
 MLQ  H4   H   HCR6   0   0.271   -0.0635   1.7406  -3.0148
 MLQ  H5   H   HCR6   0   0.317    4.4896  -1.5429   2.7736
 MLQ  H6   H   HCR6   0   0.301    3.6967  -3.1504  -1.1271
 MLQ  H7   H   HNC1   0   0.420    3.8885   2.9929   0.4055
 MLQ  H8   H   HCR6   0   0.274    2.1075   1.6473   1.4674
 MLQ  H9   H   HCH1   0   0.274   -4.2495   0.4186  -1.5390
 MLQ  H10  H   HCH2   0   0.248   -6.0385  -1.3211  -1.7279
 MLQ  H11  H   HCH2   0   0.231   -5.6581  -1.8923  -0.1160
 MLQ  H12  H   HCH2   0   0.218   -6.2835   0.3856   0.7985
 MLQ  H13  H   HCH2   0   0.216   -6.6439   0.9140  -0.8315
 MLQ  H14  H   HCH2   0   0.210   -8.3950  -0.8812  -1.0045
 MLQ  H15  H   HCH2   0   0.210   -8.0255  -1.3863   0.6309
 MLQ  H16  H   HCH2   0   0.207   -8.6784   0.8891   1.4705
 MLQ  H17  H   HCH2   0   0.207   -9.0744   1.3703  -0.1659
 MLQ  H18  H   HCH2   0   0.210  -10.8009  -0.4410  -0.2754
 MLQ  H19  H   HCH2   0   0.210  -10.4052  -0.9143   1.3610
 MLQ  H20  H   HCH3   0   0.215  -11.1161   1.3526   2.1935
 MLQ  H21  H   HCH3   0   0.216  -11.5180   1.8259   0.5460
 MLQ  H22  H   HCH3   0   0.226  -12.4270   0.5437   1.3402
 MLQ  CL1  CL  CL     0  -0.075    5.0704   1.1242   2.1889

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
 MLQ  O    S    double    1.448  0.020  1.448
 MLQ  S    N    single    1.660  0.020  1.660
 MLQ  S    O3   double    1.449  0.020  1.449
 MLQ  S    C3   single    1.782  0.020  1.782
 MLQ  N    C4   single    1.421  0.020  1.421
 MLQ  CL1  C19  single    1.724  0.020  1.724
 MLQ  C5   C4   aromatic  1.399  0.020  1.399
 MLQ  C5   C6   aromatic  1.381  0.020  1.381
 MLQ  C3   C19  aromatic  1.393  0.020  1.393
 MLQ  C3   C2   aromatic  1.388  0.020  1.388
 MLQ  C4   C18  aromatic  1.388  0.020  1.388
 MLQ  C19  C20  aromatic  1.384  0.020  1.384
 MLQ  C2   C1   aromatic  1.384  0.020  1.384
 MLQ  C20  C    aromatic  1.387  0.020  1.387
 MLQ  C6   C7   aromatic  1.394  0.020  1.394
 MLQ  C18  C17  aromatic  1.385  0.020  1.385
 MLQ  C    C1   aromatic  1.385  0.020  1.385
 MLQ  C    CL   single    1.721  0.020  1.721
 MLQ  C7   C17  aromatic  1.404  0.020  1.404
 MLQ  C7   N1   aromatic  1.373  0.020  1.373
 MLQ  C17  S2   aromatic  1.733  0.020  1.733
 MLQ  N1   C8   aromatic  1.286  0.020  1.286
 MLQ  S2   C8   aromatic  1.757  0.020  1.757
 MLQ  C8   S1   single    1.726  0.020  1.726
 MLQ  S1   C9   single    1.820  0.020  1.820
 MLQ  C11  C9   single    1.530  0.020  1.530
 MLQ  C11  C12  single    1.525  0.020  1.525
 MLQ  C9   C10  single    1.553  0.020  1.553
 MLQ  C12  C13  single    1.524  0.020  1.524
 MLQ  C10  O1   deloc     1.245  0.020  1.245
 MLQ  C10  O2   deloc     1.238  0.020  1.238
 MLQ  C13  C14  single    1.523  0.020  1.523
 MLQ  C14  C15  single    1.524  0.020  1.524
 MLQ  C15  C16  single    1.523  0.020  1.523
 MLQ  C2   H1   single    0.930  0.020  1.080
 MLQ  C5   H3   single    0.930  0.020  1.080
 MLQ  C6   H4   single    0.930  0.020  1.080
 MLQ  C20  H5   single    0.930  0.020  1.080
 MLQ  C1   H6   single    0.930  0.020  1.080
 MLQ  N    H7   single    0.890  0.020  1.040
 MLQ  C18  H8   single    0.930  0.020  1.080
 MLQ  C9   H9   single    0.970  0.020  1.090
 MLQ  C11  H10  single    0.970  0.020  1.090
 MLQ  C11  H11  single    0.970  0.020  1.090
 MLQ  C12  H12  single    0.970  0.020  1.090
 MLQ  C12  H13  single    0.970  0.020  1.090
 MLQ  C13  H14  single    0.970  0.020  1.090
 MLQ  C13  H15  single    0.970  0.020  1.090
 MLQ  C14  H16  single    0.970  0.020  1.090
 MLQ  C14  H17  single    0.970  0.020  1.090
 MLQ  C15  H18  single    0.970  0.020  1.090
 MLQ  C15  H19  single    0.970  0.020  1.090
 MLQ  C16  H20  single    0.970  0.020  1.090
 MLQ  C16  H21  single    0.970  0.020  1.090
 MLQ  C16  H22  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
 MLQ  C8   N1   C7   111.07  3.000
 MLQ  H1   C2   C1   119.06  3.000
 MLQ  H1   C2   C3   120.21  3.000
 MLQ  C1   C2   C3   120.74  3.000
 MLQ  C18  C4   N    119.64  3.000
 MLQ  C18  C4   C5   120.93  3.000
 MLQ  N    C4   C5   119.42  3.000
 MLQ  H3   C5   C6   119.73  3.000
 MLQ  H3   C5   C4   119.60  3.000
 MLQ  C6   C5   C4   120.66  3.000
 MLQ  H4   C6   C7   119.95  3.000
 MLQ  H4   C6   C5   120.65  3.000
 MLQ  C7   C6   C5   119.40  3.000
 MLQ  C3   C19  C20  120.61  3.000
 MLQ  C20  C19  CL1  117.67  3.000
 MLQ  C3   C19  CL1  121.70  3.000
 MLQ  H5   C20  C    120.88  3.000
 MLQ  H5   C20  C19  120.19  3.000
 MLQ  C    C20  C19  118.93  3.000
 MLQ  C1   C    CL   119.66  3.000
 MLQ  CL   C    C20  118.91  3.000
 MLQ  C1   C    C20  121.43  3.000
 MLQ  S    C3   C19  122.39  3.000
 MLQ  C19  C3   C2   119.34  3.000
 MLQ  S    C3   C2   118.26  3.000
 MLQ  H6   C1   C    120.92  3.000
 MLQ  H6   C1   C2   120.12  3.000
 MLQ  C    C1   C2   118.95  3.000
 MLQ  N    S    O3   107.61  3.000
 MLQ  O3   S    O    119.90  3.000
 MLQ  N    S    O    106.54  3.000
 MLQ  O3   S    C3   106.43  3.000
 MLQ  N    S    C3   105.57  3.000
 MLQ  O    S    C3   109.94  3.000
 MLQ  H7   N    S    111.97  3.000
 MLQ  H7   N    C4   115.02  3.000
 MLQ  S    N    C4   118.13  3.000
 MLQ  H8   C18  C17  121.19  3.000
 MLQ  H8   C18  C4   120.93  3.000
 MLQ  C17  C18  C4   117.87  3.000
 MLQ  S2   C17  C7   109.21  3.000
 MLQ  S2   C17  C18  128.78  3.000
 MLQ  C7   C17  C18  122.00  3.000
 MLQ  C17  C7   C6   119.11  3.000
 MLQ  C17  C7   N1   115.28  3.000
 MLQ  C6   C7   N1   125.60  3.000
 MLQ  C8   S2   C17   88.52  3.000
 MLQ  S1   C8   S2   117.68  3.000
 MLQ  S1   C8   N1   126.40  3.000
 MLQ  S2   C8   N1   115.91  3.000
 MLQ  C9   S1   C8   100.93  3.000
 MLQ  H9   C9   C11  109.50  3.000
 MLQ  H9   C9   C10  109.60  3.000
 MLQ  C11  C9   C10  110.24  3.000
 MLQ  H9   C9   S1   107.58  3.000
 MLQ  C10  C9   S1   112.46  3.000
 MLQ  C11  C9   S1   107.38  3.000
 MLQ  O1   C10  C9   113.44  3.000
 MLQ  O1   C10  O2   128.11  3.000
 MLQ  C9   C10  O2   118.39  3.000
 MLQ  H11  C11  H10  106.35  3.000
 MLQ  H11  C11  C12  110.02  3.000
 MLQ  H10  C11  C12  108.80  3.000
 MLQ  H11  C11  C9   109.40  3.000
 MLQ  H10  C11  C9   106.47  3.000
 MLQ  C12  C11  C9   115.37  3.000
 MLQ  H13  C12  H12  106.19  3.000
 MLQ  H13  C12  C13  109.66  3.000
 MLQ  H12  C12  C13  109.02  3.000
 MLQ  H13  C12  C11  109.12  3.000
 MLQ  H12  C12  C11  110.56  3.000
 MLQ  C13  C12  C11  112.13  3.000
 MLQ  H15  C13  H14  106.09  3.000
 MLQ  H15  C13  C14  109.31  3.000
 MLQ  H14  C13  C14  109.38  3.000
 MLQ  H15  C13  C12  109.12  3.000
 MLQ  H14  C13  C12  109.38  3.000
 MLQ  C14  C13  C12  113.31  3.000
 MLQ  H17  C14  H16  106.07  3.000
 MLQ  H17  C14  C15  109.30  3.000
 MLQ  H16  C14  C15  109.23  3.000
 MLQ  H17  C14  C13  109.39  3.000
 MLQ  H16  C14  C13  109.41  3.000
 MLQ  C15  C14  C13  113.18  3.000
 MLQ  H19  C15  H18  106.07  3.000
 MLQ  H19  C15  C16  109.51  3.000
 MLQ  H18  C15  C16  109.51  3.000
 MLQ  H19  C15  C14  109.23  3.000
 MLQ  H18  C15  C14  109.31  3.000
 MLQ  C16  C15  C14  112.98  3.000
 MLQ  H22  C16  H21  107.59  3.000
 MLQ  H22  C16  H20  107.59  3.000
 MLQ  H21  C16  H20  107.48  3.000
 MLQ  H22  C16  C15  111.53  3.000
 MLQ  H21  C16  C15  111.23  3.000
 MLQ  H20  C16  C15  111.22  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
 MLQ  CONST_01  C5   C6   C7   N1    180.00   0.0  0
 MLQ  CONST_02  C18  C17  C7   N1    180.00   0.0  0
 MLQ  CONST_03  S2   C17  C7   N1      0.00   0.0  0
 MLQ  CONST_04  C17  S2   C8   N1      0.00   0.0  0
 MLQ  CONST_05  C20  C19  C3   C2      0.00   0.0  0
 MLQ  CONST_06  C20  C    C1   C2      0.00   0.0  0
 MLQ  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 MLQ  CONST_08  C7   C17  C18  C4      0.00   0.0  0
 MLQ  CONST_09  S2   C17  C18  C4    180.00   0.0  0
 MLQ  CONST_10  C17  C18  C4   C5      0.00   0.0  0
 MLQ  CONST_11  C17  C7   C6   C5      0.00   0.0  0
 MLQ  CONST_12  C18  C4   C5   C6      0.00   0.0  0
 MLQ  CONST_13  C18  C17  C7   C6      0.00   0.0  0
 MLQ  CONST_14  S2   C17  C7   C6    180.00   0.0  0
 MLQ  CONST_15  C8   N1   C7   C6    180.00   0.0  0
 MLQ  CONST_16  C1   C2   C3   C19     0.00   0.0  0
 MLQ  CONST_17  C1   C    C20  C19     0.00   0.0  0
 MLQ  CONST_18  C3   C19  C20  C       0.00   0.0  0
 MLQ  CONST_19  C3   C2   C1   C       0.00   0.0  0
 MLQ  CONST_20  C8   S2   C17  C18   180.00   0.0  0
 MLQ  CONST_21  C8   N1   C7   C17     0.00   0.0  0
 MLQ  CONST_22  C8   S2   C17  C7      0.00   0.0  0
 MLQ  CONST_23  S2   C8   N1   C7      0.00   0.0  0
 MLQ  CONST_24  CL1  C19  C3   C2    180.00   0.0  0
 MLQ  CONST_25  CL   C    C1   C2    180.00   0.0  0
 MLQ  CONST_26  N    C4   C5   C6    180.00   0.0  0
 MLQ  CONST_27  C    C20  C19  CL1   180.00   0.0  0
 MLQ  CONST_28  CL   C    C20  C19   180.00   0.0  0
 MLQ  CONST_29  S    C3   C19  C20   180.00   0.0  0
 MLQ  CONST_30  S    C3   C2   C1    180.00   0.0  0
 MLQ  CONST_31  C17  C18  C4   N     180.00   0.0  0
 MLQ  CONST_32  S1   C8   S2   C17   180.00   0.0  0
 MLQ  CONST_33  S1   C8   N1   C7    180.00   0.0  0
 MLQ  CONST_34  H4   C6   C7   N1      0.00   0.0  0
 MLQ  CONST_35  H8   C18  C4   C5    180.00   0.0  0
 MLQ  CONST_36  H1   C2   C3   C19   180.00   0.0  0
 MLQ  CONST_37  H6   C1   C    C20   180.00   0.0  0
 MLQ  CONST_38  H5   C20  C19  C3    180.00   0.0  0
 MLQ  CONST_39  H3   C5   C4   C18   180.00   0.0  0
 MLQ  Var_01    O    S    C3   C2   -131.94  30.0  2
 MLQ  Var_02    C3   S    N    C4    -52.44  30.0  1
 MLQ  Var_03    C13  C12  C11  C9    178.24  30.0  3
 MLQ  Var_04    C14  C13  C12  C11  -178.71  30.0  3
 MLQ  Var_05    C15  C14  C13  C12  -178.61  30.0  3
 MLQ  Var_06    C16  C15  C14  C13  -179.79  30.0  3
 MLQ  Var_07    H20  C16  C15  C14   -59.68  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
 MLQ  chir_01  C9  S1  C11  C10  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
 MLQ  plan-1  C2   0.020
 MLQ  plan-1  C19  0.020
 MLQ  plan-1  C20  0.020
 MLQ  plan-1  C    0.020
 MLQ  plan-1  CL   0.020
 MLQ  plan-1  C3   0.020
 MLQ  plan-1  C1   0.020
 MLQ  plan-1  S    0.020
 MLQ  plan-1  H1   0.020
 MLQ  plan-1  H5   0.020
 MLQ  plan-1  H6   0.020
 MLQ  plan-1  CL1  0.020
 MLQ  plan-2  N1   0.020
 MLQ  plan-2  C4   0.020
 MLQ  plan-2  C5   0.020
 MLQ  plan-2  C6   0.020
 MLQ  plan-2  N    0.020
 MLQ  plan-2  C18  0.020
 MLQ  plan-2  C17  0.020
 MLQ  plan-2  C7   0.020
 MLQ  plan-2  S2   0.020
 MLQ  plan-2  C8   0.020
 MLQ  plan-2  S1   0.020
 MLQ  plan-2  H3   0.020
 MLQ  plan-2  H4   0.020
 MLQ  plan-2  H8   0.020
 MLQ  plan-3  C4   0.020
 MLQ  plan-3  S    0.020
 MLQ  plan-3  N    0.020
 MLQ  plan-3  H7   0.020
 MLQ  plan-4  O2   0.020
 MLQ  plan-4  C9   0.020
 MLQ  plan-4  C10  0.020
 MLQ  plan-4  O1   0.020

