# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 21:03:25 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
#
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
 68T  68T  5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide  ligand  54  33  .  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_68T
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
 68T  C1   C  CR6   0   0.418   2.1198  -1.8457   0.8474
 68T  C2   C  CR16  0  -0.542   0.9593  -2.4753   1.2870
 68T  C3   C  CR6   0   0.426  -0.2846  -2.0789   0.8089
 68T  O1   O  O2    0  -0.449  -1.4317  -2.6263   1.2065
 68T  O2   O  OS    0  -0.623  -3.2375   0.9878  -2.8410
 68T  O3   O  O2    0  -0.466  -5.8815   2.0567   2.6316
 68T  C11  C  CR16  0  -0.362  -6.6982   0.4717   0.9934
 68T  C12  C  CR16  0  -0.234  -6.5020  -0.1411  -0.2369
 68T  C13  C  CR16  0  -0.242  -5.4011   0.1565  -1.0222
 68T  C14  C  CR16  0  -0.340   0.8094  -0.3949  -0.5152
 68T  C15  C  CR6   0   0.034   2.0702  -0.7907  -0.0829
 68T  C16  C  CR5   0  -0.186   3.2627  -0.1279  -0.6038
 68T  C17  C  CR15  0  -0.247   3.3157   0.7085  -1.6955
 68T  C18  C  CR15  0  -0.183   4.5919   1.2495  -1.9360
 68T  C19  C  CR5   0  -0.421   5.5264   0.8265  -1.0259
 68T  C20  C  CSP   0   0.271   6.8964   1.1472  -0.9688
 68T  C21  C  CSP   0  -0.050   8.0696   1.4226  -0.9135
 68T  C22  C  CH2   0  -0.339   9.4890   1.7448  -0.8692
 68T  O5   O  O     0  -0.413  -2.5336  -1.3300  -1.0463
 68T  N    N  NC1   0  -0.817  -1.8034   0.7878  -0.7502
 68T  S    S  S     0   1.393  -3.0935   1.5397  -1.5114
 68T  O4   O  OS    0  -0.641  -2.8211   2.9540  -1.3345
 68T  C7   C  CR6   0  -0.179  -4.5028   1.0977  -0.5402
 68T  C9   C  CR6   0   0.404  -5.7799   1.4123   1.4599
 68T  C10  C  CH3   0  -0.441  -6.9945   1.7805   3.4621
 68T  C8   C  CR16  0  -0.318  -4.6717   1.7341   0.6769
 68T  C5   C  CR6   0  -0.163  -0.3621  -1.0156  -0.1068
 68T  C4   C  CH3   0  -0.447  -1.4093  -3.6605   2.1764
 68T  O    O  O2    0  -0.468   3.3349  -2.1905   1.2705
 68T  C    C  CH3   0  -0.443   3.4943  -3.2199   2.2337
 68T  S1   S  S2    0   0.257   4.8258  -0.2572   0.1224
 68T  O6   O  OH1   0  -0.664   9.6860   2.8816  -0.0596
 68T  H1   H  HCR6  0   0.317   1.0290  -3.2750   2.0087
 68T  H2   H  HCR6  0   0.295  -7.5708   0.2050   1.5742
 68T  H3   H  HCR6  0   0.277  -7.2250  -0.8661  -0.5850
 68T  H4   H  HCR6  0   0.281  -5.2551  -0.3290  -1.9752
 68T  H5   H  HCR6  0   0.277   0.7359   0.4254  -1.2174
 68T  H6   H  HCR5  0   0.270   2.4635   0.9248  -2.3238
 68T  H7   H  HCR5  0   0.269   4.8213   1.9179  -2.7532
 68T  H8   H  HCH2  0   0.239  10.0321   0.8697  -0.4905
 68T  H9   H  HCH2  0   0.240   9.8380   1.9070  -1.8965
 68T  H10  H  HNC1  0   0.449  -1.1652   1.4028  -0.2594
 68T  H11  H  HCH3  0   0.264  -6.8809   2.4048   4.3442
 68T  H12  H  HCH3  0   0.234  -7.9390   2.0290   2.9720
 68T  H13  H  HCH3  0   0.234  -7.0200   0.7330   3.7726
 68T  H14  H  HCR6  0   0.294  -3.9658   2.4719   1.0374
 68T  H15  H  HCH3  0   0.239  -0.8612  -4.5360   1.8219
 68T  H16  H  HCH3  0   0.238  -0.9736  -3.3214   3.1187
 68T  H17  H  HCH3  0   0.270  -2.4454  -3.9392   2.3458
 68T  H18  H  HCH3  0   0.242   3.1212  -4.1766   1.8636
 68T  H19  H  HCH3  0   0.272   4.5622  -3.3016   2.4137
 68T  H20  H  HCH3  0   0.242   2.9921  -2.9714   3.1705
 68T  H21  H  HOH1  0   0.463  10.6239   3.0965  -0.0856
 68T  C6   C  C     0   0.567  -1.6621  -0.5822  -0.6690

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
 68T  C22  O6   single    1.409  0.020  1.409
 68T  C22  C21  single    1.456  0.020  1.456
 68T  C21  C20  triple    1.206  0.020  1.206
 68T  C20  C19  single    1.408  0.020  1.408
 68T  C19  C18  aromatic  1.371  0.020  1.371
 68T  C19  S1   aromatic  1.727  0.020  1.727
 68T  C18  C17  aromatic  1.407  0.020  1.407
 68T  C17  C16  aromatic  1.376  0.020  1.376
 68T  S1   C16  aromatic  1.728  0.020  1.728
 68T  C16  C15  single    1.460  0.020  1.460
 68T  C15  C14  aromatic  1.390  0.020  1.390
 68T  C15  C1   aromatic  1.407  0.020  1.407
 68T  O    C1   single    1.332  0.020  1.332
 68T  O    C    single    1.419  0.020  1.419
 68T  C14  C5   aromatic  1.387  0.020  1.387
 68T  C1   C2   aromatic  1.392  0.020  1.392
 68T  C5   C6   single    1.481  0.020  1.481
 68T  C5   C3   aromatic  1.405  0.020  1.405
 68T  C2   C3   aromatic  1.390  0.020  1.390
 68T  N    C6   single    1.380  0.020  1.380
 68T  N    S    single    1.676  0.020  1.676
 68T  C6   O5   double    1.209  0.020  1.209
 68T  O2   S    double    1.447  0.020  1.447
 68T  O4   S    double    1.451  0.020  1.451
 68T  C3   O1   single    1.332  0.020  1.332
 68T  S    C7   single    1.768  0.020  1.768
 68T  O1   C4   single    1.418  0.020  1.418
 68T  C7   C8   aromatic  1.384  0.020  1.384
 68T  C7   C13  aromatic  1.387  0.020  1.387
 68T  C8   C9   aromatic  1.394  0.020  1.394
 68T  C13  C12  aromatic  1.385  0.020  1.385
 68T  C10  O3   single    1.416  0.020  1.416
 68T  C9   O3   single    1.341  0.020  1.341
 68T  C9   C11  aromatic  1.395  0.020  1.395
 68T  C12  C11  aromatic  1.388  0.020  1.388
 68T  C2   H1   single    0.930  0.020  1.080
 68T  C11  H2   single    0.930  0.020  1.080
 68T  C12  H3   single    0.930  0.020  1.080
 68T  C13  H4   single    0.930  0.020  1.080
 68T  C14  H5   single    0.930  0.020  1.080
 68T  C17  H6   single    0.930  0.020  1.080
 68T  C18  H7   single    0.930  0.020  1.080
 68T  C22  H8   single    0.970  0.020  1.090
 68T  C22  H9   single    0.970  0.020  1.090
 68T  N    H10  single    0.860  0.020  1.020
 68T  C10  H11  single    0.970  0.020  1.090
 68T  C10  H12  single    0.970  0.020  1.090
 68T  C10  H13  single    0.970  0.020  1.090
 68T  C8   H14  single    0.930  0.020  1.080
 68T  C4   H15  single    0.970  0.020  1.090
 68T  C4   H16  single    0.970  0.020  1.090
 68T  C4   H17  single    0.970  0.020  1.090
 68T  C    H18  single    0.970  0.020  1.090
 68T  C    H19  single    0.970  0.020  1.090
 68T  C    H20  single    0.970  0.020  1.090
 68T  O6   H21  single    0.850  0.020  0.980

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
 68T  O    C1   C15  115.86  3.000
 68T  O    C1   C2   122.91  3.000
 68T  C15  C1   C2   121.24  3.000
 68T  H1   C2   C3   119.93  3.000
 68T  H1   C2   C1   119.51  3.000
 68T  C3   C2   C1   120.56  3.000
 68T  C5   C3   O1   117.26  3.000
 68T  O1   C3   C2   123.42  3.000
 68T  C5   C3   C2   119.28  3.000
 68T  C4   O1   C3   119.37  3.000
 68T  C10  O3   C9   118.57  3.000
 68T  H2   C11  C9   121.18  3.000
 68T  H2   C11  C12  118.76  3.000
 68T  C9   C11  C12  120.06  3.000
 68T  H3   C12  C13  119.55  3.000
 68T  H3   C12  C11  119.12  3.000
 68T  C13  C12  C11  121.34  3.000
 68T  H4   C13  C7   121.62  3.000
 68T  H4   C13  C12  120.77  3.000
 68T  C7   C13  C12  117.61  3.000
 68T  H5   C14  C5   118.22  3.000
 68T  H5   C14  C15  118.62  3.000
 68T  C5   C14  C15  123.15  3.000
 68T  C16  C15  C14  120.02  3.000
 68T  C14  C15  C1   116.80  3.000
 68T  C16  C15  C1   123.18  3.000
 68T  S1   C16  C17  110.12  3.000
 68T  S1   C16  C15  123.68  3.000
 68T  C17  C16  C15  126.17  3.000
 68T  H6   C17  C18  122.61  3.000
 68T  H6   C17  C16  123.54  3.000
 68T  C18  C17  C16  113.84  3.000
 68T  H7   C18  C19  123.24  3.000
 68T  H7   C18  C17  124.04  3.000
 68T  C19  C18  C17  112.71  3.000
 68T  S1   C19  C20  120.70  3.000
 68T  S1   C19  C18  111.00  3.000
 68T  C20  C19  C18  128.29  3.000
 68T  C21  C20  C19  180.00  3.000
 68T  C22  C21  C20  180.00  3.000
 68T  H9   C22  H8   106.47  3.000
 68T  H9   C22  O6   111.97  3.000
 68T  H8   C22  O6   112.07  3.000
 68T  H9   C22  C21  108.32  3.000
 68T  H8   C22  C21  108.45  3.000
 68T  O6   C22  C21  109.40  3.000
 68T  H10  N    S    115.63  3.000
 68T  H10  N    C6   120.65  3.000
 68T  S    N    C6   123.44  3.000
 68T  C7   S    O4   109.05  3.000
 68T  C7   S    N    104.60  3.000
 68T  O4   S    N    103.74  3.000
 68T  C7   S    O2   109.28  3.000
 68T  O4   S    O2   120.16  3.000
 68T  N    S    O2   108.84  3.000
 68T  C8   C7   S    117.74  3.000
 68T  C8   C7   C13  122.58  3.000
 68T  S    C7   C13  119.67  3.000
 68T  C8   C9   C11  119.41  3.000
 68T  C11  C9   O3   124.49  3.000
 68T  C8   C9   O3   116.10  3.000
 68T  H13  C10  H12  108.98  3.000
 68T  H13  C10  H11  108.81  3.000
 68T  H12  C10  H11  108.89  3.000
 68T  H13  C10  O3   111.84  3.000
 68T  H12  C10  O3   111.84  3.000
 68T  H11  C10  O3   106.37  3.000
 68T  H14  C8   C9   119.23  3.000
 68T  H14  C8   C7   121.77  3.000
 68T  C9   C8   C7   118.99  3.000
 68T  C6   C5   C14  119.90  3.000
 68T  C6   C5   C3   121.14  3.000
 68T  C14  C5   C3   118.93  3.000
 68T  H17  C4   H16  109.00  3.000
 68T  H17  C4   H15  108.89  3.000
 68T  H16  C4   H15  109.20  3.000
 68T  H17  C4   O1   106.18  3.000
 68T  H16  C4   O1   111.72  3.000
 68T  H15  C4   O1   111.75  3.000
 68T  C    O    C1   120.39  3.000
 68T  H20  C    H19  109.10  3.000
 68T  H20  C    H18  109.47  3.000
 68T  H19  C    H18  109.05  3.000
 68T  H20  C    O    111.46  3.000
 68T  H19  C    O    106.12  3.000
 68T  H18  C    O    111.55  3.000
 68T  C19  S1   C16   92.32  3.000
 68T  H21  O6   C22  107.50  3.000
 68T  C5   C6   N    113.75  3.000
 68T  N    C6   O5   121.47  3.000
 68T  C5   C6   O5   124.77  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
 68T  CONST_01  C17  C16  C15  C1    180.00   0.0  0
 68T  CONST_03  C5   C14  C15  C1      0.00   0.0  0
 68T  CONST_04  C5   C3   C2   C1      0.00   0.0  0
 68T  CONST_05  C16  C15  C1   C2    180.00   0.0  0
 68T  CONST_06  C14  C15  C1   C2      0.00   0.0  0
 68T  CONST_07  C14  C5   C3   C2      0.00   0.0  0
 68T  CONST_08  C15  C14  C5   C3      0.00   0.0  0
 68T  CONST_09  C15  C1   C2   C3      0.00   0.0  0
 68T  CONST_10  C7   C8   C9   C11     0.00   0.0  0
 68T  CONST_11  C7   C13  C12  C11     0.00   0.0  0
 68T  CONST_12  C8   C7   C13  C12     0.00   0.0  0
 68T  CONST_13  C8   C9   C11  C12     0.00   0.0  0
 68T  CONST_14  C9   C8   C7   C13     0.00   0.0  0
 68T  CONST_15  C9   C11  C12  C13     0.00   0.0  0
 68T  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 68T  CONST_18  C18  C17  C16  C15   180.00   0.0  0
 68T  CONST_19  C19  S1   C16  C15   180.00   0.0  0
 68T  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 68T  CONST_21  C18  C19  S1   C16     0.00   0.0  0
 68T  CONST_22  C5   C14  C15  C16   180.00   0.0  0
 68T  CONST_23  S1   C19  C18  C17     0.00   0.0  0
 68T  CONST_24  C19  S1   C16  C17     0.00   0.0  0
 68T  CONST_25  S1   C16  C17  C18     0.00   0.0  0
 68T  CONST_26  O1   C3   C2   C1    180.00   0.0  0
 68T  CONST_27  C6   C5   C3   C2    180.00   0.0  0
 68T  CONST_28  O    C1   C2   C3    180.00   0.0  0
 68T  CONST_29  C14  C5   C3   O1    180.00   0.0  0
 68T  CONST_30  C7   C8   C9   O3    180.00   0.0  0
 68T  CONST_31  C12  C11  C9   O3    180.00   0.0  0
 68T  CONST_32  S    C7   C13  C12   180.00   0.0  0
 68T  CONST_33  O    C1   C15  C14   180.00   0.0  0
 68T  CONST_34  C6   C5   C14  C15   180.00   0.0  0
 68T  CONST_35  C20  C19  S1   C16   180.00   0.0  0
 68T  CONST_36  O    C1   C15  C16     0.00   0.0  0
 68T  CONST_37  C20  C19  C18  C17   180.00   0.0  0
 68T  CONST_38  C9   C8   C7   S     180.00   0.0  0
 68T  CONST_39  H5   C14  C15  C1    180.00   0.0  0
 68T  CONST_40  H14  C8   C9   C11   180.00   0.0  0
 68T  CONST_41  H4   C13  C12  C11   180.00   0.0  0
 68T  CONST_42  H2   C11  C12  C13   180.00   0.0  0
 68T  CONST_43  H6   C17  C16  C15     0.00   0.0  0
 68T  CONST_44  H1   C2   C1   C15   180.00   0.0  0
 68T  CONST_45  H7   C18  C17  C16   180.00   0.0  0
 68T  CONST_46  H3   C12  C13  C7    180.00   0.0  0
 68T  CONST_47  C5   C6   N    S     180.00   0.0  0
 68T  CONST_48  H10  N    C6   C5      0.00   0.0  0
 68T  CONST_49  S    N    C6   O5      0.00   0.0  0
 68T  Var_01    N    C6   C5   C3    138.53  30.0  2
 68T  Var_02    C8   C7   S    O2   -168.25  30.0  2
 68T  Var_03    C8   C9   O3   C10   179.33  30.0  2
 68T  Var_04    C7   S    N    C6     65.27  30.0  3
 68T  Var_05    H18  C    O    C1     61.85  30.0  3
 68T  Var_06    H15  C4   O1   C3    -61.89  30.0  3
 68T  Var_07    H11  C10  O3   C9   -179.79  30.0  3
 68T  Var_08    O6   C22  C21  C20   152.14  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
 68T  plan-1  C15  0.020
 68T  plan-1  C16  0.020
 68T  plan-1  C17  0.020
 68T  plan-1  C18  0.020
 68T  plan-1  C19  0.020
 68T  plan-1  C20  0.020
 68T  plan-1  C21  0.020
 68T  plan-1  S1   0.020
 68T  plan-1  H6   0.020
 68T  plan-1  H7   0.020
 68T  plan-2  C1   0.020
 68T  plan-2  C2   0.020
 68T  plan-2  C3   0.020
 68T  plan-2  O1   0.020
 68T  plan-2  C14  0.020
 68T  plan-2  C15  0.020
 68T  plan-2  C16  0.020
 68T  plan-2  C5   0.020
 68T  plan-2  O    0.020
 68T  plan-2  H1   0.020
 68T  plan-2  H5   0.020
 68T  plan-2  C6   0.020
 68T  plan-3  O3   0.020
 68T  plan-3  C11  0.020
 68T  plan-3  C12  0.020
 68T  plan-3  C13  0.020
 68T  plan-3  S    0.020
 68T  plan-3  C7   0.020
 68T  plan-3  C9   0.020
 68T  plan-3  C8   0.020
 68T  plan-3  H2   0.020
 68T  plan-3  H3   0.020
 68T  plan-3  H4   0.020
 68T  plan-3  H14  0.020
 68T  plan-4  O5   0.020
 68T  plan-4  N    0.020
 68T  plan-4  S    0.020
 68T  plan-4  C5   0.020
 68T  plan-4  H10  0.020
 68T  plan-4  C6   0.020

