# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 03:23:49 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2scc(n2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
#
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
 ZEG  ZEG  "4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine"
  ligand  44  27  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZEG
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
 ZEG  C05  C  CH2   0  -0.181  49.1505  -6.4741  162.4639
 ZEG  C04  C  CH2   0  -0.327  49.9450  -5.1993  162.6801
 ZEG  C07  C  CH2   0  -0.180  47.1348  -5.3707  162.7868
 ZEG  C16  C  CR5   0   0.024  51.5650   0.4375  169.2982
 ZEG  C17  C  CR6   0   0.074  51.0051   1.4054  170.2399
 ZEG  C08  C  CH2   0  -0.327  47.8362  -4.0429  163.0142
 ZEG  C13  C  CR5   0   0.396  51.7543  -0.8050  167.4810
 ZEG  C12  C  CR6   0   0.064  51.2962  -1.2611  166.1636
 ZEG  C11  C  CR16  0  -0.317  52.1160  -2.0385  165.3432
 ZEG  C10  C  CR16  0  -0.208  51.6897  -2.4459  164.0934
 ZEG  C09  C  CR6   0  -0.217  50.4272  -2.0735  163.6474
 ZEG  O01  O  OS    0  -0.645  51.0493  -2.8904  161.2454
 ZEG  N03  N  N     0  -0.572  49.1082  -4.0633  162.2894
 ZEG  O06  O  O2    0  -0.474  47.9367  -6.4591  163.1762
 ZEG  C14  C  CR15  0  -0.581  52.8929  -1.2079  168.1196
 ZEG  S15  S  S2    0   0.274  53.0455  -0.4065  169.6154
 ZEG  C18  C  CR16  0  -0.267  49.6628   1.7754  170.1345
 ZEG  C19  C  CR16  0  -0.393  49.1116   2.6976  171.0074
 ZEG  C20  C  CR6   0   0.529  49.9166   3.2493  171.9872
 ZEG  F21  F  F     0  -0.306  49.3929   4.1465  172.8316
 ZEG  C22  C  CR16  0  -0.393  51.2483   2.9058  172.1210
 ZEG  C23  C  CR16  0  -0.293  51.7866   1.9828  171.2405
 ZEG  N24  N  N     0  -0.418  51.0193   0.1178  168.1683
 ZEG  C25  C  CR16  0  -0.287  50.0297  -0.9035  165.6990
 ZEG  C26  C  CR16  0  -0.212  49.5927  -1.3041  164.4477
 ZEG  O27  O  OS    0  -0.644  48.8740  -1.6758  161.5784
 ZEG  H1   H  HCH2  0   0.214  48.9689  -6.6093  161.3891
 ZEG  H2   H  HCH2  0   0.250  49.7319  -7.3254  162.8197
 ZEG  H3   H  HCH2  0   0.243  50.2515  -5.1206  163.7312
 ZEG  H4   H  HCH2  0   0.278  50.8405  -5.2352  162.0627
 ZEG  H5   H  HCH2  0   0.214  46.8519  -5.4544  161.7288
 ZEG  H6   H  HCH2  0   0.250  46.2237  -5.4013  163.3852
 ZEG  H7   H  HCH2  0   0.244  47.9968  -3.8833  164.0883
 ZEG  H8   H  HCH2  0   0.277  47.2020  -3.2425  162.6374
 ZEG  H9   H  HCR6  0   0.264  53.1105  -2.3196  165.6633
 ZEG  H10  H  HCR6  0   0.287  52.3500  -3.0345  163.4716
 ZEG  H11  H  HCR5  0   0.313  53.6340  -1.9242  167.8017
 ZEG  H12  H  HCR6  0   0.272  49.0418   1.3326  169.3676
 ZEG  H13  H  HCR6  0   0.286  48.0702   2.9803  170.9280
 ZEG  H14  H  HCR6  0   0.288  51.8591   3.3564  172.8918
 ZEG  H15  H  HCR6  0   0.268  52.8363   1.7332  171.3382
 ZEG  H16  H  HCR6  0   0.268  49.3810  -0.2984  166.3168
 ZEG  H17  H  HCR6  0   0.286  48.6116  -1.0041  164.1049
 ZEG  S02  S  S     0   1.379  49.8745  -2.6152  162.0546

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
 ZEG  O01  S02  double    1.453  0.020  1.453
 ZEG  O27  S02  double    1.453  0.020  1.453
 ZEG  C05  C04  single    1.518  0.020  1.518
 ZEG  C05  O06  single    1.407  0.020  1.407
 ZEG  S02  N03  single    1.655  0.020  1.655
 ZEG  S02  C09  single    1.771  0.020  1.771
 ZEG  N03  C04  single    1.464  0.020  1.464
 ZEG  N03  C08  single    1.464  0.020  1.464
 ZEG  C07  O06  single    1.407  0.020  1.407
 ZEG  C07  C08  single    1.519  0.020  1.519
 ZEG  C09  C10  aromatic  1.390  0.020  1.390
 ZEG  C09  C26  aromatic  1.389  0.020  1.389
 ZEG  C10  C11  aromatic  1.382  0.020  1.382
 ZEG  C26  C25  aromatic  1.385  0.020  1.385
 ZEG  C11  C12  aromatic  1.396  0.020  1.396
 ZEG  C25  C12  aromatic  1.396  0.020  1.396
 ZEG  C12  C13  single    1.467  0.020  1.467
 ZEG  C13  N24  aromatic  1.365  0.020  1.365
 ZEG  C13  C14  aromatic  1.366  0.020  1.366
 ZEG  N24  C16  aromatic  1.295  0.020  1.295
 ZEG  C14  S15  aromatic  1.704  0.020  1.704
 ZEG  C16  S15  aromatic  1.733  0.020  1.733
 ZEG  C16  C17  single    1.462  0.020  1.462
 ZEG  C18  C17  aromatic  1.396  0.020  1.396
 ZEG  C18  C19  aromatic  1.384  0.020  1.384
 ZEG  C17  C23  aromatic  1.395  0.020  1.395
 ZEG  C19  C20  aromatic  1.383  0.020  1.383
 ZEG  C23  C22  aromatic  1.385  0.020  1.385
 ZEG  C20  C22  aromatic  1.382  0.020  1.382
 ZEG  C20  F21  single    1.339  0.020  1.339
 ZEG  C05  H1   single    0.970  0.020  1.090
 ZEG  C05  H2   single    0.970  0.020  1.090
 ZEG  C04  H3   single    0.970  0.020  1.090
 ZEG  C04  H4   single    0.970  0.020  1.090
 ZEG  C07  H5   single    0.970  0.020  1.090
 ZEG  C07  H6   single    0.970  0.020  1.090
 ZEG  C08  H7   single    0.970  0.020  1.090
 ZEG  C08  H8   single    0.970  0.020  1.090
 ZEG  C11  H9   single    0.930  0.020  1.080
 ZEG  C10  H10  single    0.930  0.020  1.080
 ZEG  C14  H11  single    0.930  0.020  1.080
 ZEG  C18  H12  single    0.930  0.020  1.080
 ZEG  C19  H13  single    0.930  0.020  1.080
 ZEG  C22  H14  single    0.930  0.020  1.080
 ZEG  C23  H15  single    0.930  0.020  1.080
 ZEG  C25  H16  single    0.930  0.020  1.080
 ZEG  C26  H17  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
 ZEG  H2   C05  H1   108.14  3.000
 ZEG  H2   C05  O06  107.63  3.000
 ZEG  H1   C05  O06  110.73  3.000
 ZEG  H2   C05  C04  109.28  3.000
 ZEG  H1   C05  C04  109.23  3.000
 ZEG  O06  C05  C04  111.75  3.000
 ZEG  H4   C04  H3   108.41  3.000
 ZEG  H4   C04  N03  110.15  3.000
 ZEG  H3   C04  N03  111.07  3.000
 ZEG  H4   C04  C05  108.80  3.000
 ZEG  H3   C04  C05  110.05  3.000
 ZEG  N03  C04  C05  108.33  3.000
 ZEG  H6   C07  H5   108.13  3.000
 ZEG  H6   C07  O06  107.61  3.000
 ZEG  H5   C07  O06  110.76  3.000
 ZEG  H6   C07  C08  109.16  3.000
 ZEG  H5   C07  C08  109.26  3.000
 ZEG  O06  C07  C08  111.82  3.000
 ZEG  N24  C16  S15  113.54  3.000
 ZEG  S15  C16  C17  122.12  3.000
 ZEG  N24  C16  C17  124.34  3.000
 ZEG  C23  C17  C18  118.89  3.000
 ZEG  C23  C17  C16  121.44  3.000
 ZEG  C18  C17  C16  119.67  3.000
 ZEG  H8   C08  H7   108.48  3.000
 ZEG  H8   C08  N03  110.19  3.000
 ZEG  H7   C08  N03  111.06  3.000
 ZEG  H8   C08  C07  108.78  3.000
 ZEG  H7   C08  C07  109.95  3.000
 ZEG  N03  C08  C07  108.35  3.000
 ZEG  N24  C13  C14  114.37  3.000
 ZEG  C14  C13  C12  126.03  3.000
 ZEG  N24  C13  C12  119.60  3.000
 ZEG  C25  C12  C11  118.68  3.000
 ZEG  C25  C12  C13  120.17  3.000
 ZEG  C11  C12  C13  121.14  3.000
 ZEG  H9   C11  C10  118.33  3.000
 ZEG  H9   C11  C12  120.71  3.000
 ZEG  C10  C11  C12  120.95  3.000
 ZEG  H10  C10  C09  121.07  3.000
 ZEG  H10  C10  C11  119.48  3.000
 ZEG  C09  C10  C11  119.44  3.000
 ZEG  C26  C09  S02  120.02  3.000
 ZEG  C26  C09  C10  120.62  3.000
 ZEG  S02  C09  C10  119.36  3.000
 ZEG  S02  N03  C08  117.40  3.000
 ZEG  C08  N03  C04  112.04  3.000
 ZEG  S02  N03  C04  116.88  3.000
 ZEG  C07  O06  C05  111.08  3.000
 ZEG  H11  C14  S15  120.63  3.000
 ZEG  H11  C14  C13  129.11  3.000
 ZEG  S15  C14  C13  110.26  3.000
 ZEG  C14  S15  C16   89.53  3.000
 ZEG  H12  C18  C19  119.43  3.000
 ZEG  H12  C18  C17  119.80  3.000
 ZEG  C19  C18  C17  120.77  3.000
 ZEG  H13  C19  C20  120.53  3.000
 ZEG  H13  C19  C18  120.73  3.000
 ZEG  C20  C19  C18  118.74  3.000
 ZEG  C22  C20  F21  118.85  3.000
 ZEG  F21  C20  C19  119.11  3.000
 ZEG  C22  C20  C19  122.04  3.000
 ZEG  H14  C22  C23  120.75  3.000
 ZEG  H14  C22  C20  120.64  3.000
 ZEG  C23  C22  C20  118.61  3.000
 ZEG  H15  C23  C22  118.23  3.000
 ZEG  H15  C23  C17  120.81  3.000
 ZEG  C22  C23  C17  120.95  3.000
 ZEG  C13  N24  C16  112.29  3.000
 ZEG  H16  C25  C26  119.28  3.000
 ZEG  H16  C25  C12  119.84  3.000
 ZEG  C26  C25  C12  120.87  3.000
 ZEG  H17  C26  C25  119.50  3.000
 ZEG  H17  C26  C09  121.06  3.000
 ZEG  C25  C26  C09  119.44  3.000
 ZEG  O27  S02  N03  107.06  3.000
 ZEG  N03  S02  O01  106.72  3.000
 ZEG  O27  S02  O01  119.79  3.000
 ZEG  N03  S02  C09  106.53  3.000
 ZEG  O27  S02  C09  108.18  3.000
 ZEG  O01  S02  C09  107.85  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
 ZEG  CONST_01  C12  C13  N24  C16   180.00   0.0  0
 ZEG  CONST_02  C14  C13  N24  C16     0.00   0.0  0
 ZEG  CONST_03  C13  C14  S15  C16     0.00   0.0  0
 ZEG  CONST_04  C19  C18  C17  C16   180.00   0.0  0
 ZEG  CONST_05  C22  C23  C17  C16   180.00   0.0  0
 ZEG  CONST_06  C13  N24  C16  C17   180.00   0.0  0
 ZEG  CONST_07  C14  S15  C16  C17   180.00   0.0  0
 ZEG  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 ZEG  CONST_09  C20  C22  C23  C17     0.00   0.0  0
 ZEG  CONST_10  C10  C11  C12  C13   180.00   0.0  0
 ZEG  CONST_11  C26  C25  C12  C13   180.00   0.0  0
 ZEG  CONST_12  S15  C16  N24  C13     0.00   0.0  0
 ZEG  CONST_13  C09  C10  C11  C12     0.00   0.0  0
 ZEG  CONST_14  C09  C26  C25  C12     0.00   0.0  0
 ZEG  CONST_15  S15  C14  C13  C12   180.00   0.0  0
 ZEG  CONST_16  C26  C09  C10  C11     0.00   0.0  0
 ZEG  CONST_17  C26  C25  C12  C11     0.00   0.0  0
 ZEG  CONST_18  N24  C13  C12  C11   180.00   0.0  0
 ZEG  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 ZEG  CONST_20  C25  C26  C09  C10     0.00   0.0  0
 ZEG  CONST_21  C25  C12  C11  C10     0.00   0.0  0
 ZEG  CONST_22  C25  C12  C13  C14   180.00   0.0  0
 ZEG  CONST_23  N24  C16  S15  C14     0.00   0.0  0
 ZEG  CONST_24  N24  C13  C14  S15     0.00   0.0  0
 ZEG  CONST_28  C22  C23  C17  C18     0.00   0.0  0
 ZEG  CONST_29  C22  C20  C19  C18     0.00   0.0  0
 ZEG  CONST_30  C23  C17  C18  C19     0.00   0.0  0
 ZEG  CONST_31  C23  C22  C20  C19     0.00   0.0  0
 ZEG  CONST_33  C25  C12  C13  N24     0.00   0.0  0
 ZEG  CONST_34  S02  C09  C10  C11   180.00   0.0  0
 ZEG  CONST_35  C25  C26  C09  S02   180.00   0.0  0
 ZEG  CONST_36  F21  C20  C19  C18   180.00   0.0  0
 ZEG  CONST_37  C23  C22  C20  F21   180.00   0.0  0
 ZEG  CONST_38  H11  C14  S15  C16   180.00   0.0  0
 ZEG  CONST_39  H12  C18  C17  C16     0.00   0.0  0
 ZEG  CONST_40  H15  C23  C17  C16     0.00   0.0  0
 ZEG  CONST_41  H13  C19  C18  C17   180.00   0.0  0
 ZEG  CONST_42  H14  C22  C23  C17   180.00   0.0  0
 ZEG  CONST_43  H9   C11  C12  C13     0.00   0.0  0
 ZEG  CONST_44  H16  C25  C12  C13     0.00   0.0  0
 ZEG  CONST_45  H10  C10  C11  C12   180.00   0.0  0
 ZEG  CONST_46  H17  C26  C25  C12   180.00   0.0  0
 ZEG  CONST_47  H11  C14  C13  C12     0.00   0.0  0
 ZEG  CONST_48  H16  C25  C12  C11   180.00   0.0  0
 ZEG  CONST_49  H17  C26  C09  C10   180.00   0.0  0
 ZEG  CONST_50  H9   C11  C10  C09   180.00   0.0  0
 ZEG  CONST_51  H16  C25  C26  C09   180.00   0.0  0
 ZEG  CONST_52  H15  C23  C17  C18   180.00   0.0  0
 ZEG  CONST_53  H14  C22  C20  C19   180.00   0.0  0
 ZEG  CONST_54  H12  C18  C19  C20   180.00   0.0  0
 ZEG  CONST_55  H15  C23  C22  C20   180.00   0.0  0
 ZEG  CONST_56  H13  C19  C20  C22   180.00   0.0  0
 ZEG  CONST_57  H12  C18  C17  C23   180.00   0.0  0
 ZEG  CONST_58  H11  C14  C13  N24   180.00   0.0  0
 ZEG  CONST_59  H9   C11  C12  C25   180.00   0.0  0
 ZEG  CONST_60  H10  C10  C09  C26   180.00   0.0  0
 ZEG  Var_01    C08  N03  C04  C05    56.11  30.0  1
 ZEG  Var_02    C08  C07  O06  C05   -58.94  30.0  1
 ZEG  Var_03    C07  O06  C05  C04    59.08  30.0  1
 ZEG  Var_04    C07  C08  N03  C04   -55.95  30.0  1
 ZEG  Var_05    O06  C05  C04  N03   -56.81  30.0  1
 ZEG  Var_06    O06  C07  C08  N03    56.53  30.0  1
 ZEG  Var_07    S02  N03  C04  C05  -164.26  30.0  1
 ZEG  Var_08    C09  S02  N03  C04   -68.76  30.0  1
 ZEG  Var_09    S02  N03  C08  C07   164.65  30.0  1
 ZEG  Var_10    C09  S02  N03  C08    68.69  30.0  1
 ZEG  Var_11    N03  S02  C09  C10    90.08  30.0  1
 ZEG  Var_12    C26  C09  S02  N03   -88.79  30.0  2
 ZEG  Var_13    H5   C07  O06  C05    63.18  30.0  1
 ZEG  Var_14    H6   C07  O06  C05  -178.81  30.0  1
 ZEG  Var_15    H7   C08  N03  C04    64.91  30.0  1
 ZEG  Var_16    H8   C08  N03  C04  -174.86  30.0  1
 ZEG  Var_17    H1   C05  O06  C07   -62.93  30.0  1
 ZEG  Var_18    H2   C05  O06  C07   179.07  30.0  1
 ZEG  Var_19    H3   C04  N03  C08   -64.86  30.0  1
 ZEG  Var_20    H4   C04  N03  C08   175.01  30.0  1
 ZEG  Var_21    H1   C05  C04  N03    66.06  30.0  1
 ZEG  Var_22    H2   C05  C04  N03  -175.83  30.0  1
 ZEG  Var_23    H5   C07  C08  N03   -66.45  30.0  1
 ZEG  Var_24    H6   C07  C08  N03   175.49  30.0  1
 ZEG  Var_25    H3   C04  C05  O06    64.80  30.0  1
 ZEG  Var_26    H4   C04  C05  O06  -176.56  30.0  1
 ZEG  Var_27    H7   C08  C07  O06   -65.02  30.0  1
 ZEG  Var_28    H8   C08  C07  O06   176.32  30.0  1
 ZEG  Var_29    O01  S02  N03  C04    46.27  30.0  1
 ZEG  Var_30    O27  S02  N03  C04   175.68  30.0  1
 ZEG  Var_31    O01  S02  N03  C08  -176.29  30.0  1
 ZEG  Var_32    O27  S02  N03  C08   -46.88  30.0  1
 ZEG  Var_33    O01  S02  C09  C10   -24.18  30.0  1
 ZEG  Var_34    O27  S02  C09  C10  -155.11  30.0  1
 ZEG  Var_35    C26  C09  S02  O01   156.95  30.0  2
 ZEG  Var_36    O27  S02  C09  C26    26.02  30.0  1
 ZEG  Var_37    H3   C04  N03  S02    74.77  30.0  1
 ZEG  Var_38    H4   C04  N03  S02   -45.36  30.0  1
 ZEG  Var_39    H7   C08  N03  S02   -74.49  30.0  1
 ZEG  Var_40    H8   C08  N03  S02    45.74  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
 ZEG  plan-1  C16  0.020
 ZEG  plan-1  C17  0.020
 ZEG  plan-1  C13  0.020
 ZEG  plan-1  C12  0.020
 ZEG  plan-1  C14  0.020
 ZEG  plan-1  S15  0.020
 ZEG  plan-1  N24  0.020
 ZEG  plan-1  H11  0.020
 ZEG  plan-2  C13  0.020
 ZEG  plan-2  C12  0.020
 ZEG  plan-2  C11  0.020
 ZEG  plan-2  C10  0.020
 ZEG  plan-2  C09  0.020
 ZEG  plan-2  C25  0.020
 ZEG  plan-2  C26  0.020
 ZEG  plan-2  H9   0.020
 ZEG  plan-2  H10  0.020
 ZEG  plan-2  H16  0.020
 ZEG  plan-2  H17  0.020
 ZEG  plan-2  S02  0.020
 ZEG  plan-3  C16  0.020
 ZEG  plan-3  C17  0.020
 ZEG  plan-3  C18  0.020
 ZEG  plan-3  C19  0.020
 ZEG  plan-3  C20  0.020
 ZEG  plan-3  F21  0.020
 ZEG  plan-3  C22  0.020
 ZEG  plan-3  C23  0.020
 ZEG  plan-3  H12  0.020
 ZEG  plan-3  H13  0.020
 ZEG  plan-3  H14  0.020
 ZEG  plan-3  H15  0.020

