# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 17:22:12 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  54  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  -0.402   -1.5776   0.7289  -1.1122
 MLQ  C2   C   CR16  0  -0.252    4.2131  -1.2095  -0.8592
 MLQ  O2   O   OH1   0  -0.576   -2.9486  -2.1238  -1.6495
 MLQ  C4   C   CR6   0   0.261    2.3333   2.0392  -0.7035
 MLQ  C5   C   CR16  0  -0.255    1.7720   2.0101  -1.9851
 MLQ  C6   C   CR16  0  -0.311    0.4762   1.5743  -2.1771
 MLQ  C19  C   CR6   0  -0.038    4.5880  -0.1855   1.2797
 MLQ  C20  C   CR16  0  -0.143    4.3009  -1.3822   1.9118
 MLQ  C    C   CR6   0  -0.042    3.9759  -2.4873   1.1401
 MLQ  CL   CL  CL    0  -0.086    3.6214  -3.9766   1.9275
 MLQ  C3   C   CR6   0  -0.129    4.5491  -0.0902  -0.1093
 MLQ  C1   C   CR16  0  -0.184    3.9266  -2.4141  -0.2420
 MLQ  S    S   S     0   1.372    4.8924   1.4302  -0.9720
 MLQ  O    O   OS    0  -0.633    6.1243   2.0095  -0.4799
 MLQ  O3   O   OS    0  -0.627    4.7385   1.1451  -2.3844
 MLQ  N    N   NC1   0  -0.803    3.6750   2.4741  -0.5389
 MLQ  C18  C   CR16  0  -0.292    1.5996   1.6465   0.4067
 MLQ  C17  C   CR56  0  -0.263    0.2934   1.2337   0.2042
 MLQ  C7   C   CR56  0   0.390   -0.2794   1.1791  -1.0754
 MLQ  S2   S   S2    0   0.271   -0.8641   0.6975   1.3784
 MLQ  C8   C   CR5   0  -0.098   -1.9966   0.4446   0.0678
 MLQ  S1   S   S2    0   0.137   -3.5670  -0.1792   0.4487
 MLQ  C9   C   CH1   0  -0.494   -4.3122  -0.2320  -1.2088
 MLQ  C10  C   C     0   0.579   -3.5378  -1.0780  -2.1994
 MLQ  O1   O   O     0  -0.435   -3.5443  -0.8458  -3.3807
 MLQ  C11  C   CH2   0  -0.446   -5.7357  -0.7893  -1.0583
 MLQ  C12  C   CH2   0  -0.419   -6.6778   0.1267  -0.2862
 MLQ  C13  C   CH2   0  -0.414   -8.0709  -0.4747  -0.1512
 MLQ  C14  C   CH2   0  -0.408   -9.0326   0.4205   0.6189
 MLQ  C15  C   CH2   0  -0.419  -10.4082  -0.2055   0.8133
 MLQ  C16  C   CH3   0  -0.663  -11.3602   0.6885   1.5949
 MLQ  H1   H   HCR6  0   0.303    4.1709  -1.1485  -1.9369
 MLQ  H2   H   HOH1  0   0.487   -2.5093  -2.6531  -2.3325
 MLQ  H3   H   HCR6  0   0.277    2.3554   2.3443  -2.8310
 MLQ  H4   H   HCR6  0   0.275    0.0430   1.5479  -3.1679
 MLQ  H5   H   HCR6  0   0.317    4.3298  -1.4483   2.9903
 MLQ  H6   H   HCR6  0   0.302    3.6687  -3.2795  -0.8354
 MLQ  H7   H   HNC1  0   0.421    3.8699   2.9394   0.3418
 MLQ  H8   H   HCR6  0   0.278    2.0321   1.6724   1.3987
 MLQ  H9   H   HCH1  0   0.329   -4.3551   0.7842  -1.6032
 MLQ  H10  H   HCH2  0   0.269   -6.1354  -0.9390  -2.0648
 MLQ  H11  H   HCH2  0   0.255   -5.6973  -1.7767  -0.5900
 MLQ  H12  H   HCH2  0   0.227   -6.2811   0.3331   0.7125
 MLQ  H13  H   HCH2  0   0.228   -6.7379   1.0931  -0.7963
 MLQ  H14  H   HCH2  0   0.215   -8.4806  -0.6825  -1.1456
 MLQ  H15  H   HCH2  0   0.214   -7.9950  -1.4438   0.3538
 MLQ  H16  H   HCH2  0   0.209   -8.6020   0.6576   1.5982
 MLQ  H17  H   HCH2  0   0.209   -9.1389   1.3778   0.0969
 MLQ  H18  H   HCH2  0   0.212  -10.8429  -0.4405  -0.1632
 MLQ  H19  H   HCH2  0   0.211  -10.2961  -1.1633   1.3312
 MLQ  H20  H   HCH3  0   0.216  -10.9551   0.9286   2.5798
 MLQ  H21  H   HCH3  0   0.216  -11.5354   1.6316   1.0739
 MLQ  H22  H   HCH3  0   0.226  -12.3287   0.2098   1.7441
 MLQ  CL1  CL  CL    0  -0.074    4.9557   1.1751   2.2719

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    1.661  0.020  1.661
 MLQ  S    O3   double    1.449  0.020  1.449
 MLQ  S    C3   single    1.781  0.020  1.781
 MLQ  N    C4   single    1.420  0.020  1.420
 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  1.389  0.020  1.389
 MLQ  C4   C18  aromatic  1.387  0.020  1.387
 MLQ  C19  C20  aromatic  1.384  0.020  1.384
 MLQ  C2   C1   aromatic  1.384  0.020  1.384
 MLQ  C20  C    aromatic  1.386  0.020  1.386
 MLQ  C6   C7   aromatic  1.393  0.020  1.393
 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  1.403  0.020  1.403
 MLQ  C7   N1   aromatic  1.375  0.020  1.375
 MLQ  C17  S2   aromatic  1.734  0.020  1.734
 MLQ  N1   C8   aromatic  1.284  0.020  1.284
 MLQ  S2   C8   aromatic  1.750  0.020  1.750
 MLQ  C8   S1   single    1.732  0.020  1.732
 MLQ  S1   C9   single    1.818  0.020  1.818
 MLQ  C11  C9   single    1.536  0.020  1.536
 MLQ  C11  C12  single    1.524  0.020  1.524
 MLQ  C9   C10  single    1.515  0.020  1.515
 MLQ  C12  C13  single    1.523  0.020  1.523
 MLQ  C10  O1   double    1.204  0.020  1.204
 MLQ  C10  O2   single    1.320  0.020  1.320
 MLQ  C13  C14  single    1.523  0.020  1.523
 MLQ  C14  C15  single    1.524  0.020  1.524
 MLQ  C15  C16  single    1.522  0.020  1.522
 MLQ  C2   H1   single    0.930  0.020  1.080
 MLQ  O2   H2   single    0.850  0.020  0.980
 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   110.86  3.000
 MLQ  H1   C2   C1   119.09  3.000
 MLQ  H1   C2   C3   120.18  3.000
 MLQ  C1   C2   C3   120.73  3.000
 MLQ  H2   O2   C10  109.96  3.000
 MLQ  C18  C4   N    119.57  3.000
 MLQ  C18  C4   C5   120.99  3.000
 MLQ  N    C4   C5   119.44  3.000
 MLQ  H3   C5   C6   119.71  3.000
 MLQ  H3   C5   C4   119.60  3.000
 MLQ  C6   C5   C4   120.69  3.000
 MLQ  H4   C6   C7   120.01  3.000
 MLQ  H4   C6   C5   120.73  3.000
 MLQ  C7   C6   C5   119.25  3.000
 MLQ  C3   C19  C20  120.60  3.000
 MLQ  C20  C19  CL1  117.65  3.000
 MLQ  C3   C19  CL1  121.74  3.000
 MLQ  H5   C20  C    120.86  3.000
 MLQ  H5   C20  C19  120.21  3.000
 MLQ  C    C20  C19  118.93  3.000
 MLQ  C1   C    CL   119.66  3.000
 MLQ  CL   C    C20  118.90  3.000
 MLQ  C1   C    C20  121.44  3.000
 MLQ  S    C3   C19  122.41  3.000
 MLQ  C19  C3   C2   119.35  3.000
 MLQ  S    C3   C2   118.23  3.000
 MLQ  H6   C1   C    120.95  3.000
 MLQ  H6   C1   C2   120.12  3.000
 MLQ  C    C1   C2   118.94  3.000
 MLQ  N    S    O3   107.45  3.000
 MLQ  O3   S    O    120.03  3.000
 MLQ  N    S    O    106.47  3.000
 MLQ  O3   S    C3   106.48  3.000
 MLQ  N    S    C3   105.60  3.000
 MLQ  O    S    C3   109.93  3.000
 MLQ  H7   N    S    111.94  3.000
 MLQ  H7   N    C4   114.98  3.000
 MLQ  S    N    C4   118.02  3.000
 MLQ  H8   C18  C17  121.19  3.000
 MLQ  H8   C18  C4   121.02  3.000
 MLQ  C17  C18  C4   117.79  3.000
 MLQ  S2   C17  C7   109.46  3.000
 MLQ  S2   C17  C18  128.53  3.000
 MLQ  C7   C17  C18  122.01  3.000
 MLQ  C17  C7   C6   119.26  3.000
 MLQ  C17  C7   N1   115.01  3.000
 MLQ  C6   C7   N1   125.73  3.000
 MLQ  C8   S2   C17   88.26  3.000
 MLQ  S1   C8   S2   118.29  3.000
 MLQ  S1   C8   N1   125.28  3.000
 MLQ  S2   C8   N1   116.42  3.000
 MLQ  C9   S1   C8   100.46  3.000
 MLQ  H9   C9   C11  109.69  3.000
 MLQ  H9   C9   C10  107.69  3.000
 MLQ  C11  C9   C10  109.58  3.000
 MLQ  H9   C9   S1   108.58  3.000
 MLQ  C10  C9   S1   113.75  3.000
 MLQ  C11  C9   S1   107.52  3.000
 MLQ  O1   C10  C9   122.07  3.000
 MLQ  O1   C10  O2   124.32  3.000
 MLQ  C9   C10  O2   113.45  3.000
 MLQ  H11  C11  H10  106.47  3.000
 MLQ  H11  C11  C12  110.34  3.000
 MLQ  H10  C11  C12  108.83  3.000
 MLQ  H11  C11  C9   109.69  3.000
 MLQ  H10  C11  C9   107.35  3.000
 MLQ  C12  C11  C9   113.85  3.000
 MLQ  H13  C12  H12  106.18  3.000
 MLQ  H13  C12  C13  109.86  3.000
 MLQ  H12  C12  C13  108.97  3.000
 MLQ  H13  C12  C11  109.18  3.000
 MLQ  H12  C12  C11  110.59  3.000
 MLQ  C13  C12  C11  111.90  3.000
 MLQ  H15  C13  H14  106.05  3.000
 MLQ  H15  C13  C14  109.31  3.000
 MLQ  H14  C13  C14  109.53  3.000
 MLQ  H15  C13  C12  109.07  3.000
 MLQ  H14  C13  C12  109.66  3.000
 MLQ  C14  C13  C12  112.97  3.000
 MLQ  H17  C14  H16  105.95  3.000
 MLQ  H17  C14  C15  109.41  3.000
 MLQ  H16  C14  C15  109.25  3.000
 MLQ  H17  C14  C13  109.51  3.000
 MLQ  H16  C14  C13  109.32  3.000
 MLQ  C15  C14  C13  113.15  3.000
 MLQ  H19  C15  H18  105.96  3.000
 MLQ  H19  C15  C16  109.58  3.000
 MLQ  H18  C15  C16  109.62  3.000
 MLQ  H19  C15  C14  109.11  3.000
 MLQ  H18  C15  C14  109.44  3.000
 MLQ  C16  C15  C14  112.88  3.000
 MLQ  H22  C16  H21  107.58  3.000
 MLQ  H22  C16  H20  107.62  3.000
 MLQ  H21  C16  H20  107.46  3.000
 MLQ  H22  C16  C15  111.59  3.000
 MLQ  H21  C16  C15  111.27  3.000
 MLQ  H20  C16  C15  111.12  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  CONST_43  H2   O2   C10  C9    180.00   0.0  0
 MLQ  Var_01    O    S    C3   C2   -131.69  30.0  2
 MLQ  Var_02    C3   S    N    C4    -52.84  30.0  1
 MLQ  Var_03    C13  C12  C11  C9   -179.41  30.0  3
 MLQ  Var_04    C14  C13  C12  C11   179.92  30.0  3
 MLQ  Var_05    C15  C14  C13  C12  -177.28  30.0  3
 MLQ  Var_06    C16  C15  C14  C13   179.45  30.0  3
 MLQ  Var_07    H20  C16  C15  C14   -58.39  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
 MLQ  plan-4  H2   0.020

