# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:14:51 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)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
 24F  24F  '(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid'  ligand  63  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_24F
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
 24F  C01   C  C      0   0.389   4.4914   2.6195  -0.0408
 24F  C02   C  C1     0  -0.331   3.6090   2.1071  -0.9964
 24F  C03   C  C1     0  -0.293   2.8828   0.9645  -0.7337
 24F  C04   C  C      0   0.114   3.0134   0.2874   0.4838
 24F  C05   C  C1     0  -0.295   3.8969   0.8063   1.4272
 24F  C06   C  C1     0  -0.367   4.6285   1.9575   1.1789
 24F  O07   O  O2     0  -0.466   5.1531   3.7360  -0.3777
 24F  C08   C  CH2    0  -0.192   6.0923   4.2894   0.5377
 24F  C09   C  CR5    0  -0.197   2.2426  -0.9174   0.7734
 24F  C10   C  CR15   0  -0.224   1.7898  -1.3676   1.9891
 24F  C11   C  CR15   0  -0.136   1.0665  -2.5769   1.9014
 24F  C12   C  CR5    0  -0.452   0.9933  -3.0340   0.6183
 24F  S13   S  S2     0   0.276   1.8111  -2.0094  -0.4889
 24F  S14   S  S      0   1.391   0.0099  -4.3463   0.0115
 24F  N15   N  NC1    0  -0.728  -1.5279  -3.8372  -0.0930
 24F  O16   O  OS     0  -0.665   0.4983  -4.5804  -1.3394
 24F  O17   O  OS     0  -0.660   0.0199  -5.4116   0.9998
 24F  C18   C  CH1    0  -0.205  -1.9452  -2.7105  -0.9269
 24F  C19   C  C      0   0.431  -3.4039  -2.9507  -1.3874
 24F  OM0   O  OC    -1  -0.594  -3.7372  -2.3916  -2.4470
 24F  O21   O  O      0  -0.598  -4.1144  -3.6476  -0.6407
 24F  C22   C  CH1    0  -0.250  -1.7945  -1.3612  -0.1974
 24F  C23   C  CH2    0  -0.426  -2.7277  -1.1941   1.0003
 24F  C24   C  CH2    0  -0.309  -2.4310   0.1169   1.7175
 24F  N25   N  NT     0  -0.482  -2.5229   1.2387   0.8005
 24F  C26   C  CH2    0  -0.315  -1.6392   1.1310  -0.3492
 24F  C27   C  CH2    0  -0.414  -1.9123  -0.1537  -1.1234
 24F  C28   C  CH3    0  -0.681   6.6823   5.5281  -0.0918
 24F  C29   C  C      0   0.763  -3.5050   2.1535   0.9454
 24F  O30   O  O2     0  -0.490  -3.4866   3.0758  -0.0193
 24F  O31   O  O      0  -0.534  -4.3091   2.1596   1.8606
 24F  C32   C  CH1    0   0.026  -4.4938   4.1042  -0.0106
 24F  C33   C  CH3    0  -0.671  -3.9096   5.2729  -0.7785
 24F  C34   C  CH3    0  -0.677  -5.7797   3.5873  -0.6290
 24F  H02   H  H      0   0.269   3.4923   2.6178  -1.9438
 24F  H03   H  H      0   0.255   2.1903   0.6078  -1.4873
 24F  H05   H  H      0   0.264   4.0353   0.3003   2.3742
 24F  H06   H  H      0   0.285   5.3022   2.3169   1.9440
 24F  H08   H  HCH2   0   0.228   5.5977   4.5403   1.4817
 24F  H08A  H  HCH2   0   0.228   6.8772   3.5581   0.7576
 24F  H10   H  HCR5   0   0.276   1.9494  -0.8343   2.9155
 24F  H11   H  HCR5   0   0.294   0.5973  -3.0646   2.7442
 24F  HN15  H  HNC1   0   0.409  -2.0922  -4.0179   0.7280
 24F  H18   H  HCH1   0   0.253  -1.2985  -2.6988  -1.8083
 24F  H22   H  HCH1   0   0.234  -0.7758  -1.3315   0.2023
 24F  H23   H  HCH2   0   0.233  -3.7738  -1.2015   0.6835
 24F  H23A  H  HCH2   0   0.230  -2.5994  -2.0140   1.7116
 24F  H24   H  HCH2   0   0.264  -3.1129   0.2671   2.5493
 24F  H24A  H  HCH2   0   0.231  -1.4162   0.0891   2.1305
 24F  H26   H  HCH2   0   0.270  -1.7407   1.9991  -0.9926
 24F  H26A  H  HCH2   0   0.225  -0.6059   1.1213   0.0167
 24F  H27   H  HCH2   0   0.231  -1.1861  -0.2313  -1.9379
 24F  H27A  H  HCH2   0   0.234  -2.9031  -0.1070  -1.5795
 24F  H28   H  HCH3   0   0.236   5.9161   6.2780  -0.2893
 24F  H28A  H  HCH3   0   0.239   7.4115   5.9658   0.5891
 24F  H28B  H  HCH3   0   0.236   7.1934   5.2968  -1.0263
 24F  H32   H  HCH1   0   0.233  -4.6818   4.4116   1.0204
 24F  H33   H  HCH3   0   0.229  -3.6893   5.0024  -1.8124
 24F  H33A  H  HCH3   0   0.233  -4.6251   6.0948  -0.7933
 24F  H33B  H  HCH3   0   0.239  -2.9934   5.6355  -0.3120
 24F  H34   H  HCH3   0   0.234  -6.5309   4.3774  -0.6294
 24F  H34A  H  HCH3   0   0.227  -5.6214   3.2738  -1.6622
 24F  H34B  H  HCH3   0   0.241  -6.1855   2.7462  -0.0687

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
 24F  C06  C01   aromatic  1.395  0.020  1.395
 24F  O07  C01   single    1.341  0.020  1.341
 24F  C01  C02   aromatic  1.398  0.020  1.398
 24F  C02  C03   aromatic  1.379  0.020  1.379
 24F  C02  H02   single    0.930  0.020  1.080
 24F  C04  C03   aromatic  1.399  0.020  1.399
 24F  C03  H03   single    0.930  0.020  1.080
 24F  C05  C04   aromatic  1.393  0.020  1.393
 24F  C04  C09   single    1.459  0.020  1.459
 24F  C06  C05   aromatic  1.386  0.020  1.386
 24F  C05  H05   single    0.930  0.020  1.080
 24F  C06  H06   single    0.930  0.020  1.080
 24F  C08  O07   single    1.424  0.020  1.424
 24F  C28  C08   single    1.510  0.020  1.510
 24F  C08  H08   single    0.970  0.020  1.090
 24F  C08  H08A  single    0.970  0.020  1.090
 24F  S13  C09   aromatic  1.724  0.020  1.724
 24F  C09  C10   aromatic  1.373  0.020  1.373
 24F  C10  C11   aromatic  1.412  0.020  1.412
 24F  C10  H10   single    0.930  0.020  1.080
 24F  C12  C11   aromatic  1.364  0.020  1.364
 24F  C11  H11   single    0.930  0.020  1.080
 24F  S13  C12   aromatic  1.716  0.020  1.716
 24F  C12  S14   single    1.749  0.020  1.749
 24F  N15  S14   single    1.623  0.020  1.623
 24F  O16  S14   double    1.455  0.020  1.455
 24F  S14  O17   double    1.453  0.020  1.453
 24F  C18  N15   single    1.463  0.020  1.463
 24F  N15  HN15  single    0.890  0.020  1.040
 24F  C19  C18   single    1.548  0.020  1.548
 24F  C22  C18   single    1.541  0.020  1.541
 24F  C18  H18   single    0.970  0.020  1.090
 24F  O21  C19   deloc     1.244  0.020  1.244
 24F  C19  OM0   deloc     1.244  0.020  1.244
 24F  C23  C22   single    1.527  0.020  1.527
 24F  C22  C27   single    1.526  0.020  1.526
 24F  C22  H22   single    0.970  0.020  1.090
 24F  C24  C23   single    1.524  0.020  1.524
 24F  C23  H23   single    0.970  0.020  1.090
 24F  C23  H23A  single    0.970  0.020  1.090
 24F  C24  N25   single    1.452  0.020  1.452
 24F  C24  H24   single    0.970  0.020  1.090
 24F  C24  H24A  single    0.970  0.020  1.090
 24F  N25  C29   single    1.350  0.020  1.350
 24F  N25  C26   single    1.454  0.020  1.454
 24F  C26  C27   single    1.525  0.020  1.525
 24F  C26  H26   single    0.970  0.020  1.090
 24F  C26  H26A  single    0.970  0.020  1.090
 24F  C27  H27   single    0.970  0.020  1.090
 24F  C27  H27A  single    0.970  0.020  1.090
 24F  C28  H28   single    0.970  0.020  1.090
 24F  C28  H28A  single    0.970  0.020  1.090
 24F  C28  H28B  single    0.970  0.020  1.090
 24F  O30  C29   single    1.335  0.020  1.335
 24F  C29  O31   double    1.218  0.020  1.218
 24F  O30  C32   single    1.439  0.020  1.439
 24F  C33  C32   single    1.516  0.020  1.516
 24F  C32  C34   single    1.518  0.020  1.518
 24F  C32  H32   single    0.970  0.020  1.090
 24F  C33  H33   single    0.970  0.020  1.090
 24F  C33  H33A  single    0.970  0.020  1.090
 24F  C33  H33B  single    0.970  0.020  1.090
 24F  C34  H34   single    0.970  0.020  1.090
 24F  C34  H34A  single    0.970  0.020  1.090
 24F  C34  H34B  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
 24F  O07   C01  C06   124.51  3.000
 24F  O07   C01  C02   116.41  3.000
 24F  C06   C01  C02   119.08  3.000
 24F  H02   C02  C03   120.05  3.000
 24F  H02   C02  C01   119.56  3.000
 24F  C03   C02  C01   120.38  3.000
 24F  H03   C03  C04   120.36  3.000
 24F  H03   C03  C02   118.46  3.000
 24F  C04   C03  C02   121.17  3.000
 24F  C09   C04  C05   120.54  3.000
 24F  C09   C04  C03   121.53  3.000
 24F  C05   C04  C03   117.92  3.000
 24F  H05   C05  C06   118.51  3.000
 24F  H05   C05  C04   119.96  3.000
 24F  C06   C05  C04   121.52  3.000
 24F  H06   C06  C05   118.57  3.000
 24F  H06   C06  C01   121.50  3.000
 24F  C05   C06  C01   119.93  3.000
 24F  C08   O07  C01   119.19  3.000
 24F  H08A  C08  H08   107.68  3.000
 24F  H08A  C08  C28   110.58  3.000
 24F  H08   C08  C28   110.37  3.000
 24F  H08A  C08  O07   110.02  3.000
 24F  H08   C08  O07   110.21  3.000
 24F  C28   C08  O07   107.98  3.000
 24F  S13   C09  C10   110.98  3.000
 24F  C10   C09  C04   128.36  3.000
 24F  S13   C09  C04   120.65  3.000
 24F  H10   C10  C11   123.48  3.000
 24F  H10   C10  C09   123.25  3.000
 24F  C11   C10  C09   113.25  3.000
 24F  H11   C11  C12   123.99  3.000
 24F  H11   C11  C10   124.08  3.000
 24F  C12   C11  C10   111.90  3.000
 24F  S14   C12  S13   119.49  3.000
 24F  S14   C12  C11   127.45  3.000
 24F  S13   C12  C11   112.41  3.000
 24F  C12   S13  C09    91.44  3.000
 24F  O17   S14  O16   120.73  3.000
 24F  O17   S14  N15   106.27  3.000
 24F  O16   S14  N15   107.98  3.000
 24F  O17   S14  C12   108.08  3.000
 24F  O16   S14  C12   104.72  3.000
 24F  N15   S14  C12   108.65  3.000
 24F  HN15  N15  C18   116.15  3.000
 24F  HN15  N15  S14   114.83  3.000
 24F  C18   N15  S14   123.27  3.000
 24F  H18   C18  C22   108.33  3.000
 24F  H18   C18  C19   108.61  3.000
 24F  C22   C18  C19   111.63  3.000
 24F  H18   C18  N15   107.41  3.000
 24F  C22   C18  N15   112.13  3.000
 24F  C19   C18  N15   108.60  3.000
 24F  O21   C19  OM0   127.60  3.000
 24F  OM0   C19  C18   115.86  3.000
 24F  O21   C19  C18   116.51  3.000
 24F  H22   C22  C27   105.77  3.000
 24F  H22   C22  C23   106.22  3.000
 24F  C27   C22  C23   110.00  3.000
 24F  H22   C22  C18   106.71  3.000
 24F  C27   C22  C18   113.45  3.000
 24F  C23   C22  C18   114.03  3.000
 24F  H23A  C23  H23   107.21  3.000
 24F  H23A  C23  C24   108.44  3.000
 24F  H23   C23  C24   109.19  3.000
 24F  H23A  C23  C22   110.89  3.000
 24F  H23   C23  C22   110.90  3.000
 24F  C24   C23  C22   110.14  3.000
 24F  H24A  C24  H24   107.24  3.000
 24F  H24A  C24  N25   108.44  3.000
 24F  H24   C24  N25   109.70  3.000
 24F  H24A  C24  C23   109.63  3.000
 24F  H24   C24  C23   110.93  3.000
 24F  N25   C24  C23   110.81  3.000
 24F  C29   N25  C26   125.25  3.000
 24F  C26   N25  C24   113.81  3.000
 24F  C29   N25  C24   120.13  3.000
 24F  H26A  C26  H26   107.04  3.000
 24F  H26A  C26  C27   109.32  3.000
 24F  H26   C26  C27   110.86  3.000
 24F  H26A  C26  N25   108.04  3.000
 24F  H26   C26  N25   110.65  3.000
 24F  C27   C26  N25   110.80  3.000
 24F  H27A  C27  H27   107.13  3.000
 24F  H27A  C27  C26   109.79  3.000
 24F  H27   C27  C26   108.60  3.000
 24F  H27A  C27  C22   110.94  3.000
 24F  H27   C27  C22   110.14  3.000
 24F  C26   C27  C22   110.16  3.000
 24F  H28B  C28  H28A  107.90  3.000
 24F  H28B  C28  H28   108.68  3.000
 24F  H28A  C28  H28   107.89  3.000
 24F  H28B  C28  C08   111.51  3.000
 24F  H28A  C28  C08   109.30  3.000
 24F  H28   C28  C08   111.42  3.000
 24F  O31   C29  O30   123.27  3.000
 24F  O31   C29  N25   124.34  3.000
 24F  O30   C29  N25   112.38  3.000
 24F  C32   O30  C29   118.66  3.000
 24F  H32   C32  C34   109.55  3.000
 24F  H32   C32  C33   109.12  3.000
 24F  C34   C32  C33   112.51  3.000
 24F  H32   C32  O30   109.10  3.000
 24F  C34   C32  O30   110.31  3.000
 24F  C33   C32  O30   106.15  3.000
 24F  H33B  C33  H33A  107.86  3.000
 24F  H33B  C33  H33   108.56  3.000
 24F  H33A  C33  H33   107.85  3.000
 24F  H33B  C33  C32   111.33  3.000
 24F  H33A  C33  C32   109.60  3.000
 24F  H33   C33  C32   111.51  3.000
 24F  H34B  C34  H34A  108.62  3.000
 24F  H34B  C34  H34   107.64  3.000
 24F  H34A  C34  H34   107.93  3.000
 24F  H34B  C34  C32   111.66  3.000
 24F  H34A  C34  C32   111.15  3.000
 24F  H34   C34  C32   109.71  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
 24F  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 24F  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 24F  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 24F  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 24F  CONST_05  C09  C04  C03  C02   180.00   0.0  0
 24F  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 24F  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 24F  CONST_10  C12  S13  C09  C04   180.00   0.0  0
 24F  CONST_11  C11  C10  C09  C04   180.00   0.0  0
 24F  CONST_14  C09  C04  C05  C06   180.00   0.0  0
 24F  CONST_15  C11  C12  S13  C09     0.00   0.0  0
 24F  CONST_16  C12  C11  C10  C09     0.00   0.0  0
 24F  CONST_17  C12  S13  C09  C10     0.00   0.0  0
 24F  CONST_18  S13  C12  C11  C10     0.00   0.0  0
 24F  CONST_19  S13  C09  C10  C11     0.00   0.0  0
 24F  CONST_20  O07  C01  C02  C03   180.00   0.0  0
 24F  CONST_21  O07  C01  C06  C05   180.00   0.0  0
 24F  CONST_22  S14  C12  S13  C09   180.00   0.0  0
 24F  CONST_23  S14  C12  C11  C10   180.00   0.0  0
 24F  CONST_24  H05  C05  C06  C01   180.00   0.0  0
 24F  CONST_25  H03  C03  C02  C01   180.00   0.0  0
 24F  CONST_26  H06  C06  C01  C02   180.00   0.0  0
 24F  CONST_27  H02  C02  C03  C04   180.00   0.0  0
 24F  CONST_28  H10  C10  C09  C04     0.00   0.0  0
 24F  CONST_29  H11  C11  C10  C09   180.00   0.0  0
 24F  Var_01    N25  C24  C23  C22    55.72  30.0  1
 24F  Var_02    N25  C26  C27  C22   -55.53  30.0  1
 24F  Var_03    C26  N25  C24  C23   -57.38  30.0  1
 24F  Var_04    C27  C26  N25  C24    57.28  30.0  1
 24F  Var_05    N15  S14  C12  C11    75.51  30.0  2
 24F  Var_06    O30  C29  N25  C24  -176.70  30.0  2
 24F  Var_07    C28  C08  O07  C01   179.99  30.0  1
 24F  Var_08    C18  N15  S14  C12    60.06  30.0  1
 24F  Var_09    C33  C32  O30  C29   156.16  30.0  3
 24F  Var_10    H28  C28  C08  O07    61.28  30.0  3
 24F  Var_11    H33  C33  C32  O30    61.52  30.0  3
 24F  Var_12    H34  C34  C32  O30  -179.25  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
 24F  chir_01  C18  N15  C19  C22  negativ
 24F  chir_02  C22  C27  C23  C18  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
 24F  plan-1  C04  0.020
 24F  plan-1  C09  0.020
 24F  plan-1  C10  0.020
 24F  plan-1  C11  0.020
 24F  plan-1  C12  0.020
 24F  plan-1  S13  0.020
 24F  plan-1  S14  0.020
 24F  plan-1  H10  0.020
 24F  plan-1  H11  0.020
 24F  plan-2  C01  0.020
 24F  plan-2  C02  0.020
 24F  plan-2  C03  0.020
 24F  plan-2  C04  0.020
 24F  plan-2  C05  0.020
 24F  plan-2  C06  0.020
 24F  plan-2  O07  0.020
 24F  plan-2  C09  0.020
 24F  plan-2  H02  0.020
 24F  plan-2  H03  0.020
 24F  plan-2  H05  0.020
 24F  plan-2  H06  0.020
 24F  plan-3  C18  0.020
 24F  plan-3  C19  0.020
 24F  plan-3  OM0  0.020
 24F  plan-3  O21  0.020
 24F  plan-4  N25  0.020
 24F  plan-4  C29  0.020
 24F  plan-4  O30  0.020
 24F  plan-4  O31  0.020

