# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 22:06:25 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34
#
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
 68E  68E  5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide  ligand  54  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68E
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
 68E  C1   C  CR6   0   0.397   1.9775  -1.8713  -0.8952
 68E  C2   C  CR16  0  -0.433   0.8163  -2.6062  -1.1191
 68E  C3   C  CR6   0   0.112  -0.4010  -2.2451  -0.5596
 68E  O1   O  OH1   0  -0.664  10.0991   1.1919   1.1874
 68E  O2   O  O     0  -0.413  -2.4759  -1.4063   1.4217
 68E  O3   O  OS    0  -0.628  -3.3219   1.0200   2.9503
 68E  C11  C  CR5   0  -0.421   5.4286   1.0559   0.3959
 68E  C12  C  CSP   0   0.273   6.8116   1.3050   0.3016
 68E  C13  C  CSP   0  -0.049   7.9959   1.5185   0.2187
 68E  C14  C  CH2   0  -0.339   9.4225   1.7882   0.1044
 68E  C16  C  CR6   0  -0.255  -4.6180   0.7070   0.7007
 68E  C17  C  CR16  0  -0.248  -5.6027   0.0909   1.4240
 68E  C18  C  CR16  0  -0.251  -6.7331  -0.4315   0.7684
 68E  C19  C  CR16  0  -0.289  -6.8456  -0.3387  -0.5909
 68E  C20  C  CR66  0   0.076  -5.8322   0.2800  -1.3558
 68E  C21  C  CR16  0  -0.172  -5.8956   0.3862  -2.7619
 68E  C22  C  CR16  0  -0.323  -4.8707   0.9909  -3.4318
 68E  C23  C  CR16  0  -0.061  -3.7806   1.4871  -2.6897
 68E  C24  C  CR66  0   0.298  -4.6947   0.8215  -0.7110
 68E  O4   O  OS    0  -0.638  -3.1388   2.8295   1.2351
 68E  S1   S  S     0   1.398  -3.2508   1.4222   1.5610
 68E  N1   N  N     0  -0.435  -3.6886   1.4111  -1.3876
 68E  N    N  NC1   0  -0.801  -1.8945   0.7127   0.8810
 68E  C5   C  CR6   0  -0.077  -0.4391  -1.0841   0.2257
 68E  C4   C  CH3   0  -0.725  -1.6071  -3.0928  -0.8365
 68E  C6   C  CR16  0  -0.358   0.7190  -0.3446   0.4325
 68E  C7   C  CR6   0   0.068   1.9510  -0.7124  -0.0984
 68E  O    O  O2    0  -0.472   3.1645  -2.2022  -1.4045
 68E  C    C  CH3   0  -0.439   3.3035  -3.3695  -2.1981
 68E  C8   C  CR5   0  -0.191   3.1418   0.0867   0.1862
 68E  S    S  S2    0   0.264   4.7262  -0.3164  -0.3794
 68E  C10  C  CR15  0  -0.177   4.4773   1.7903   1.0567
 68E  C9   C  CR15  0  -0.249   3.1892   1.2398   0.9371
 68E  H1   H  HCR6  0   0.289   0.8474  -3.4871  -1.7464
 68E  H2   H  HOH1  0   0.463  11.0348   1.3969   1.0913
 68E  H3   H  HCH2  0   0.240   9.5677   2.8753   0.0768
 68E  H4   H  HCH2  0   0.240   9.7712   1.4026  -0.8617
 68E  H5   H  HCR6  0   0.295  -5.5245  -0.0018   2.4981
 68E  H6   H  HCR6  0   0.281  -7.5072  -0.9107   1.3510
 68E  H7   H  HCR6  0   0.281  -7.7116  -0.7442  -1.0985
 68E  H8   H  HCR6  0   0.285  -6.7516  -0.0155  -3.2894
 68E  H9   H  HCR6  0   0.282  -4.8786   1.0913  -4.5078
 68E  H10  H  HCR6  0   0.276  -2.9557   1.9642  -3.2065
 68E  H11  H  HNC1  0   0.444  -1.4281   1.2806   0.1831
 68E  H12  H  HCH3  0   0.260  -1.8860  -3.6806   0.0377
 68E  H13  H  HCH3  0   0.243  -2.4768  -2.4976  -1.1148
 68E  H14  H  HCH3  0   0.252  -1.4055  -3.7858  -1.6514
 68E  H15  H  HCR6  0   0.273   0.6632   0.5349   1.0599
 68E  H16  H  HCH3  0   0.241   3.0336  -4.2677  -1.6396
 68E  H17  H  HCH3  0   0.241   2.6983  -3.3108  -3.1047
 68E  H18  H  HCH3  0   0.269   4.3525  -3.4236  -2.4747
 68E  H19  H  HCR5  0   0.270   4.7012   2.6924   1.6073
 68E  H20  H  HCR5  0   0.272   2.3250   1.6929   1.3999
 68E  C15  C  C     0   0.530  -1.6899  -0.6528   0.8949

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
 68E  O1   C14  single    1.409  0.020  1.409
 68E  C14  C13  single    1.456  0.020  1.456
 68E  C13  C12  triple    1.206  0.020  1.206
 68E  C12  C11  single    1.408  0.020  1.408
 68E  C11  C10  aromatic  1.372  0.020  1.372
 68E  C11  S    aromatic  1.726  0.020  1.726
 68E  C10  C9   aromatic  1.406  0.020  1.406
 68E  C9   C8   aromatic  1.377  0.020  1.377
 68E  S    C8   aromatic  1.730  0.020  1.730
 68E  C8   C7   single    1.462  0.020  1.462
 68E  C7   C6   aromatic  1.391  0.020  1.391
 68E  C7   C1   aromatic  1.407  0.020  1.407
 68E  O    C1   single    1.333  0.020  1.333
 68E  O    C    single    1.418  0.020  1.418
 68E  C6   C5   aromatic  1.389  0.020  1.389
 68E  C1   C2   aromatic  1.392  0.020  1.392
 68E  C5   C15  single    1.483  0.020  1.483
 68E  C5   C3   aromatic  1.402  0.020  1.402
 68E  C2   C3   aromatic  1.388  0.020  1.388
 68E  O2   C15  double    1.210  0.020  1.210
 68E  C15  N    single    1.381  0.020  1.381
 68E  C3   C4   single    1.500  0.020  1.500
 68E  O3   S1   double    1.448  0.020  1.448
 68E  N    S1   single    1.675  0.020  1.675
 68E  S1   O4   double    1.449  0.020  1.449
 68E  S1   C16  single    1.767  0.020  1.767
 68E  C16  C17  aromatic  1.368  0.020  1.368
 68E  C16  C24  aromatic  1.418  0.020  1.418
 68E  C17  C18  aromatic  1.407  0.020  1.407
 68E  N1   C24  aromatic  1.348  0.020  1.348
 68E  N1   C23  aromatic  1.308  0.020  1.308
 68E  C24  C20  aromatic  1.415  0.020  1.415
 68E  C18  C19  aromatic  1.367  0.020  1.367
 68E  C23  C22  aromatic  1.409  0.020  1.409
 68E  C20  C19  aromatic  1.412  0.020  1.412
 68E  C20  C21  aromatic  1.412  0.020  1.412
 68E  C22  C21  aromatic  1.366  0.020  1.366
 68E  C2   H1   single    0.930  0.020  1.080
 68E  O1   H2   single    0.850  0.020  0.980
 68E  C14  H3   single    0.970  0.020  1.090
 68E  C14  H4   single    0.970  0.020  1.090
 68E  C17  H5   single    0.930  0.020  1.080
 68E  C18  H6   single    0.930  0.020  1.080
 68E  C19  H7   single    0.930  0.020  1.080
 68E  C21  H8   single    0.930  0.020  1.080
 68E  C22  H9   single    0.930  0.020  1.080
 68E  C23  H10  single    0.930  0.020  1.080
 68E  N    H11  single    0.890  0.020  1.040
 68E  C4   H12  single    0.970  0.020  1.090
 68E  C4   H13  single    0.970  0.020  1.090
 68E  C4   H14  single    0.970  0.020  1.090
 68E  C6   H15  single    0.930  0.020  1.080
 68E  C    H16  single    0.970  0.020  1.090
 68E  C    H17  single    0.970  0.020  1.090
 68E  C    H18  single    0.970  0.020  1.090
 68E  C10  H19  single    0.930  0.020  1.080
 68E  C9   H20  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
 68E  O    C1   C7   115.95  3.000
 68E  O    C1   C2   123.37  3.000
 68E  C7   C1   C2   120.68  3.000
 68E  H1   C2   C3   118.09  3.000
 68E  H1   C2   C1   119.94  3.000
 68E  C3   C2   C1   121.97  3.000
 68E  C4   C3   C5   123.34  3.000
 68E  C4   C3   C2   118.94  3.000
 68E  C5   C3   C2   117.72  3.000
 68E  H2   O1   C14  107.45  3.000
 68E  C10  C11  S    111.10  3.000
 68E  S    C11  C12  120.69  3.000
 68E  C10  C11  C12  128.21  3.000
 68E  C13  C12  C11  180.00  3.000
 68E  C14  C13  C12  180.00  3.000
 68E  H4   C14  H3   106.50  3.000
 68E  H4   C14  C13  108.39  3.000
 68E  H3   C14  C13  108.37  3.000
 68E  H4   C14  O1   112.05  3.000
 68E  H3   C14  O1   112.02  3.000
 68E  C13  C14  O1   109.37  3.000
 68E  S1   C16  C24  119.60  3.000
 68E  C24  C16  C17  121.57  3.000
 68E  S1   C16  C17  118.80  3.000
 68E  H5   C17  C18  119.28  3.000
 68E  H5   C17  C16  120.79  3.000
 68E  C18  C17  C16  119.93  3.000
 68E  H6   C18  C19  120.47  3.000
 68E  H6   C18  C17  119.26  3.000
 68E  C19  C18  C17  120.27  3.000
 68E  H7   C19  C20  118.95  3.000
 68E  H7   C19  C18  120.44  3.000
 68E  C20  C19  C18  120.61  3.000
 68E  C24  C20  C21  117.46  3.000
 68E  C21  C20  C19  122.70  3.000
 68E  C24  C20  C19  119.83  3.000
 68E  H8   C21  C22  121.25  3.000
 68E  H8   C21  C20  119.52  3.000
 68E  C22  C21  C20  119.23  3.000
 68E  H9   C22  C23  119.83  3.000
 68E  H9   C22  C21  121.61  3.000
 68E  C23  C22  C21  118.57  3.000
 68E  H10  C23  N1   116.54  3.000
 68E  H10  C23  C22  119.51  3.000
 68E  N1   C23  C22  123.95  3.000
 68E  N1   C24  C20  122.58  3.000
 68E  C20  C24  C16  117.78  3.000
 68E  N1   C24  C16  119.63  3.000
 68E  N    S1   O4   104.92  3.000
 68E  O4   S1   C16  110.09  3.000
 68E  N    S1   C16  104.92  3.000
 68E  C16  S1   O3   108.47  3.000
 68E  O4   S1   O3   119.30  3.000
 68E  N    S1   O3   108.16  3.000
 68E  C24  N1   C23  118.21  3.000
 68E  H11  N    S1   114.52  3.000
 68E  H11  N    C15  119.52  3.000
 68E  S1   N    C15  122.33  3.000
 68E  C6   C5   C15  118.76  3.000
 68E  C15  C5   C3   121.10  3.000
 68E  C6   C5   C3   120.09  3.000
 68E  H14  C4   H13  107.72  3.000
 68E  H14  C4   H12  107.74  3.000
 68E  H13  C4   H12  107.17  3.000
 68E  H14  C4   C3   110.43  3.000
 68E  H13  C4   C3   112.33  3.000
 68E  H12  C4   C3   111.25  3.000
 68E  H15  C6   C7   118.81  3.000
 68E  H15  C6   C5   118.43  3.000
 68E  C7   C6   C5   122.73  3.000
 68E  C8   C7   C6   120.17  3.000
 68E  C6   C7   C1   116.79  3.000
 68E  C8   C7   C1   123.04  3.000
 68E  C    O    C1   120.34  3.000
 68E  H18  C    H17  109.06  3.000
 68E  H18  C    H16  109.15  3.000
 68E  H17  C    H16  109.39  3.000
 68E  H18  C    O    106.15  3.000
 68E  H17  C    O    111.48  3.000
 68E  H16  C    O    111.51  3.000
 68E  C9   C8   S    109.99  3.000
 68E  S    C8   C7   123.71  3.000
 68E  C9   C8   C7   126.30  3.000
 68E  C8   S    C11   92.33  3.000
 68E  H19  C10  C9   124.08  3.000
 68E  H19  C10  C11  123.29  3.000
 68E  C9   C10  C11  112.63  3.000
 68E  H20  C9   C10  122.17  3.000
 68E  H20  C9   C8   123.88  3.000
 68E  C10  C9   C8   113.95  3.000
 68E  C5   C15  N    114.09  3.000
 68E  N    C15  O2   121.60  3.000
 68E  C5   C15  O2   124.30  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
 68E  CONST_01  C9   C8   C7   C1   180.00   0.0  0
 68E  CONST_02  S    C8   C7   C1     0.00   0.0  0
 68E  CONST_03  C5   C6   C7   C1     0.00   0.0  0
 68E  CONST_04  C5   C3   C2   C1     0.00   0.0  0
 68E  CONST_05  C8   C7   C1   C2   180.00   0.0  0
 68E  CONST_06  C6   C7   C1   C2     0.00   0.0  0
 68E  CONST_07  C6   C5   C3   C2     0.00   0.0  0
 68E  CONST_08  C7   C6   C5   C3     0.00   0.0  0
 68E  CONST_09  C7   C1   C2   C3     0.00   0.0  0
 68E  CONST_10  C8   C9   C10  C11    0.00   0.0  0
 68E  CONST_11  C9   C8   S    C11    0.00   0.0  0
 68E  CONST_12  C7   C8   S    C11  180.00   0.0  0
 68E  CONST_13  C19  C18  C17  C16    0.00   0.0  0
 68E  CONST_14  C23  N1   C24  C16  180.00   0.0  0
 68E  CONST_15  C19  C20  C24  C16    0.00   0.0  0
 68E  CONST_16  C21  C20  C24  C16  180.00   0.0  0
 68E  CONST_17  N1   C24  C16  C17  180.00   0.0  0
 68E  CONST_18  C20  C24  C16  C17    0.00   0.0  0
 68E  CONST_19  C20  C19  C18  C17    0.00   0.0  0
 68E  CONST_20  C24  C16  C17  C18    0.00   0.0  0
 68E  CONST_21  C24  C20  C19  C18    0.00   0.0  0
 68E  CONST_22  C21  C20  C19  C18  180.00   0.0  0
 68E  CONST_23  N1   C24  C20  C19  180.00   0.0  0
 68E  CONST_24  C22  C21  C20  C19  180.00   0.0  0
 68E  CONST_25  C23  N1   C24  C20    0.00   0.0  0
 68E  CONST_26  C23  C22  C21  C20    0.00   0.0  0
 68E  CONST_27  N1   C24  C20  C21    0.00   0.0  0
 68E  CONST_28  N1   C23  C22  C21    0.00   0.0  0
 68E  CONST_29  C24  N1   C23  C22    0.00   0.0  0
 68E  CONST_30  C24  C20  C21  C22    0.00   0.0  0
 68E  CONST_31  C8   C7   C6   C5   180.00   0.0  0
 68E  CONST_32  C9   C8   C7   C6     0.00   0.0  0
 68E  CONST_33  S    C8   C7   C6   180.00   0.0  0
 68E  CONST_34  C10  C9   C8   C7   180.00   0.0  0
 68E  CONST_35  C10  C11  S    C8     0.00   0.0  0
 68E  CONST_36  C9   C10  C11  S      0.00   0.0  0
 68E  CONST_37  C10  C9   C8   S      0.00   0.0  0
 68E  CONST_38  C4   C3   C2   C1   180.00   0.0  0
 68E  CONST_39  C15  C5   C3   C2   180.00   0.0  0
 68E  CONST_40  O    C1   C2   C3   180.00   0.0  0
 68E  CONST_41  C9   C10  C11  C12  180.00   0.0  0
 68E  CONST_42  C8   S    C11  C12  180.00   0.0  0
 68E  CONST_43  C7   C6   C5   C15  180.00   0.0  0
 68E  CONST_44  S1   C16  C17  C18  180.00   0.0  0
 68E  CONST_45  S1   C16  C24  C20  180.00   0.0  0
 68E  CONST_46  N1   C24  C16  S1     0.00   0.0  0
 68E  CONST_47  C6   C5   C3   C4   180.00   0.0  0
 68E  CONST_48  O    C1   C7   C6   180.00   0.0  0
 68E  CONST_49  C8   C7   C1   O      0.00   0.0  0
 68E  CONST_50  H15  C6   C7   C1   180.00   0.0  0
 68E  CONST_51  H20  C9   C10  C11  180.00   0.0  0
 68E  CONST_52  H6   C18  C17  C16  180.00   0.0  0
 68E  CONST_53  H7   C19  C18  C17  180.00   0.0  0
 68E  CONST_54  H5   C17  C18  C19  180.00   0.0  0
 68E  CONST_55  H8   C21  C20  C19    0.00   0.0  0
 68E  CONST_56  H9   C22  C21  C20  180.00   0.0  0
 68E  CONST_57  H10  C23  C22  C21  180.00   0.0  0
 68E  CONST_58  H1   C2   C3   C5   180.00   0.0  0
 68E  CONST_59  H19  C10  C9   C8   180.00   0.0  0
 68E  CONST_60  C5   C15  N    S1   180.00   0.0  0
 68E  CONST_62  S1   N    C15  O2     0.00   0.0  0
 68E  Var_01    O2   C15  C5   C3    39.56  30.0  2
 68E  Var_02    C17  C16  S1   O3     9.34  30.0  2
 68E  Var_03    H12  C4   C3   C2   106.55  30.0  2
 68E  Var_04    C16  S1   N    C15  -59.17  30.0  3
 68E  Var_05    H16  C    O    C1   -60.40  30.0  3
 68E  Var_06    H3   C14  C13  C12   49.26  30.0  1

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
 68E  plan-1  C11  0.020
 68E  plan-1  C12  0.020
 68E  plan-1  C13  0.020
 68E  plan-1  C7   0.020
 68E  plan-1  C8   0.020
 68E  plan-1  S    0.020
 68E  plan-1  C10  0.020
 68E  plan-1  C9   0.020
 68E  plan-1  H19  0.020
 68E  plan-1  H20  0.020
 68E  plan-2  C1   0.020
 68E  plan-2  C2   0.020
 68E  plan-2  C3   0.020
 68E  plan-2  C5   0.020
 68E  plan-2  C4   0.020
 68E  plan-2  C6   0.020
 68E  plan-2  C7   0.020
 68E  plan-2  O    0.020
 68E  plan-2  C8   0.020
 68E  plan-2  H1   0.020
 68E  plan-2  H15  0.020
 68E  plan-2  C15  0.020
 68E  plan-3  C16  0.020
 68E  plan-3  C17  0.020
 68E  plan-3  C18  0.020
 68E  plan-3  C19  0.020
 68E  plan-3  C20  0.020
 68E  plan-3  C21  0.020
 68E  plan-3  C22  0.020
 68E  plan-3  C23  0.020
 68E  plan-3  C24  0.020
 68E  plan-3  S1   0.020
 68E  plan-3  N1   0.020
 68E  plan-3  H5   0.020
 68E  plan-3  H6   0.020
 68E  plan-3  H7   0.020
 68E  plan-3  H8   0.020
 68E  plan-3  H9   0.020
 68E  plan-3  H10  0.020
 68E  plan-4  O2   0.020
 68E  plan-4  S1   0.020
 68E  plan-4  N    0.020
 68E  plan-4  C5   0.020
 68E  plan-4  H11  0.020
 68E  plan-4  C15  0.020

