# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:58:02 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3ccc4ccccc4c3
#
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
 20Z  20Z  4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  45  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_20Z
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
 20Z  N01   N  N     0  -0.479  -0.5964   1.4567   0.3352
 20Z  N02   N  NH1   0  -0.763  -1.2899  -0.6619  -0.4168
 20Z  N03   N  NH2   0  -0.824   0.4830   3.3909   0.9967
 20Z  N04   N  NC2   0  -0.887  -7.4978  -1.4208   1.1933
 20Z  C05   C  CR5   0  -0.479   1.7418   1.4355   0.2974
 20Z  C06   C  CR5   0   0.618   0.5568   2.1385   0.5580
 20Z  C07   C  CR5   0   0.363  -0.3539   0.2579  -0.1064
 20Z  C08   C  CR6   0   0.385  -2.6740  -0.5760  -0.3422
 20Z  C09   C  C     0   0.373   3.0600   1.9594   0.3946
 20Z  C10   C  CR6   0  -0.033   4.2203   1.0677   0.0998
 20Z  C11   C  CR16  0  -0.283   5.2662   1.5687  -0.7136
 20Z  C12   C  CR16  0  -0.303   6.3662   0.8047  -0.9771
 20Z  C13   C  CR66  0   0.110   6.5027  -0.4896  -0.4199
 20Z  C14   C  CR66  0   0.140   5.4716  -0.9850   0.4178
 20Z  C15   C  CR16  0  -0.360   4.3332  -0.1811   0.6567
 20Z  C16   C  CR16  0  -0.342  -3.3846  -1.7269  -0.7082
 20Z  C17   C  CR16  0  -0.210  -4.7607  -1.7465  -0.6714
 20Z  C18   C  CR6   0  -0.227  -5.4502  -0.6072  -0.2701
 20Z  C19   C  CR16  0  -0.221  -4.7609   0.5388   0.0904
 20Z  C20   C  CR16  0  -0.295  -3.3756   0.5614   0.0607
 20Z  C21   C  CR16  0  -0.309   7.6362  -1.2979  -0.6647
 20Z  C22   C  CR16  0  -0.253   7.7399  -2.5399  -0.0985
 20Z  C23   C  CR16  0  -0.256   6.7161  -3.0308   0.7388
 20Z  C24   C  CR16  0  -0.311   5.6073  -2.2701   0.9926
 20Z  O25   O  O     0  -0.467   3.2763   3.1381   0.6920
 20Z  O26   O  OS    0  -0.668  -7.7016  -1.5312  -1.2750
 20Z  O27   O  OS    0  -0.653  -7.6851   0.7404  -0.2256
 20Z  S28   S  S2    0   0.182   1.3188  -0.1634  -0.2910
 20Z  S29   S  S     0   1.361  -7.2118  -0.6377  -0.2345
 20Z  HN02  H  HNH1  0   0.434  -0.9414  -1.5513  -0.7439
 20Z  HN03  H  HNH2  0   0.407  -0.4127   3.8223   1.1451
 20Z  HN0A  H  HNH2  0   0.416   1.3248   3.9243   1.1336
 20Z  HN04  H  HNC2  0   0.415  -7.3292  -0.8320   2.0027
 20Z  HN0B  H  HNC2  0   0.418  -8.4415  -1.7961   1.2260
 20Z  H11   H  HCR6  0   0.261   5.1812   2.5597  -1.1398
 20Z  H12   H  HCR6  0   0.260   7.1542   1.1888  -1.6134
 20Z  H15   H  HCR6  0   0.271   3.5663  -0.5651   1.3200
 20Z  H16   H  HCR6  0   0.290  -2.8511  -2.6131  -1.0280
 20Z  H17   H  HCR6  0   0.289  -5.2853  -2.6465  -0.9619
 20Z  H19   H  HCR6  0   0.286  -5.2888   1.4303   0.4000
 20Z  H20   H  HCR6  0   0.305  -2.8550   1.4597   0.3480
 20Z  H21   H  HCR6  0   0.258   8.4240  -0.9192  -1.3047
 20Z  H22   H  HCR6  0   0.262   8.6105  -3.1530  -0.2914
 20Z  H23   H  HCR6  0   0.262   6.8127  -4.0142   1.1796
 20Z  H24   H  HCR6  0   0.259   4.8187  -2.6463   1.6330

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
 20Z  C06  N01   aromatic  1.358  0.020  1.358
 20Z  N01  C07   aromatic  1.300  0.020  1.300
 20Z  C07  N02   single    1.349  0.020  1.349
 20Z  N02  C08   single    1.389  0.020  1.389
 20Z  N02  HN02  single    0.860  0.020  1.020
 20Z  N03  C06   single    1.329  0.020  1.329
 20Z  N03  HN03  single    0.860  0.020  1.020
 20Z  N03  HN0A  single    0.860  0.020  1.020
 20Z  S29  N04   single    1.653  0.020  1.653
 20Z  N04  HN04  single    0.890  0.020  1.040
 20Z  N04  HN0B  single    0.890  0.020  1.040
 20Z  C06  C05   aromatic  1.402  0.020  1.402
 20Z  C09  C05   single    1.422  0.020  1.422
 20Z  C05  S28   aromatic  1.755  0.020  1.755
 20Z  C07  S28   aromatic  1.735  0.020  1.735
 20Z  C08  C16   aromatic  1.401  0.020  1.401
 20Z  C08  C20   aromatic  1.396  0.020  1.396
 20Z  O25  C09   double    1.235  0.020  1.235
 20Z  C09  C10   single    1.493  0.020  1.493
 20Z  C10  C11   aromatic  1.416  0.020  1.416
 20Z  C10  C15   aromatic  1.372  0.020  1.372
 20Z  C11  C12   aromatic  1.365  0.020  1.365
 20Z  C11  H11   single    0.930  0.020  1.080
 20Z  C12  C13   aromatic  1.416  0.020  1.416
 20Z  C12  H12   single    0.930  0.020  1.080
 20Z  C14  C13   aromatic  1.418  0.020  1.418
 20Z  C13  C21   aromatic  1.414  0.020  1.414
 20Z  C15  C14   aromatic  1.414  0.020  1.414
 20Z  C14  C24   aromatic  1.414  0.020  1.414
 20Z  C15  H15   single    0.930  0.020  1.080
 20Z  C16  C17   aromatic  1.377  0.020  1.377
 20Z  C16  H16   single    0.930  0.020  1.080
 20Z  C17  C18   aromatic  1.391  0.020  1.391
 20Z  C17  H17   single    0.930  0.020  1.080
 20Z  C19  C18   aromatic  1.385  0.020  1.385
 20Z  C18  S29   single    1.762  0.020  1.762
 20Z  C20  C19   aromatic  1.386  0.020  1.386
 20Z  C19  H19   single    0.930  0.020  1.080
 20Z  C20  H20   single    0.930  0.020  1.080
 20Z  C21  C22   aromatic  1.369  0.020  1.369
 20Z  C21  H21   single    0.930  0.020  1.080
 20Z  C23  C22   aromatic  1.411  0.020  1.411
 20Z  C22  H22   single    0.930  0.020  1.080
 20Z  C24  C23   aromatic  1.368  0.020  1.368
 20Z  C23  H23   single    0.930  0.020  1.080
 20Z  C24  H24   single    0.930  0.020  1.080
 20Z  O26  S29   double    1.456  0.020  1.456
 20Z  S29  O27   double    1.457  0.020  1.457

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
 20Z  C07   N01  C06   111.11  3.000
 20Z  HN02  N02  C08   114.57  3.000
 20Z  HN02  N02  C07   115.84  3.000
 20Z  C08   N02  C07   129.58  3.000
 20Z  HN0A  N03  HN03  119.87  3.000
 20Z  HN0A  N03  C06   119.87  3.000
 20Z  HN03  N03  C06   120.17  3.000
 20Z  HN0B  N04  HN04  110.05  3.000
 20Z  HN0B  N04  S29   111.31  3.000
 20Z  HN04  N04  S29   112.66  3.000
 20Z  S28   C05  C09   125.59  3.000
 20Z  S28   C05  C06   108.38  3.000
 20Z  C09   C05  C06   125.87  3.000
 20Z  C05   C06  N03   125.50  3.000
 20Z  C05   C06  N01   115.81  3.000
 20Z  N03   C06  N01   118.69  3.000
 20Z  S28   C07  N02   118.63  3.000
 20Z  S28   C07  N01   116.09  3.000
 20Z  N02   C07  N01   125.28  3.000
 20Z  C20   C08  C16   119.33  3.000
 20Z  C20   C08  N02   124.53  3.000
 20Z  C16   C08  N02   116.14  3.000
 20Z  O25   C09  C10   118.79  3.000
 20Z  C10   C09  C05   119.15  3.000
 20Z  O25   C09  C05   122.05  3.000
 20Z  C15   C10  C11   119.62  3.000
 20Z  C15   C10  C09   121.84  3.000
 20Z  C11   C10  C09   118.43  3.000
 20Z  H11   C11  C12   119.99  3.000
 20Z  H11   C11  C10   119.48  3.000
 20Z  C12   C11  C10   120.53  3.000
 20Z  H12   C12  C13   119.03  3.000
 20Z  H12   C12  C11   120.08  3.000
 20Z  C13   C12  C11   120.89  3.000
 20Z  C21   C13  C14   119.06  3.000
 20Z  C21   C13  C12   122.14  3.000
 20Z  C14   C13  C12   118.80  3.000
 20Z  C24   C14  C15   121.68  3.000
 20Z  C24   C14  C13   119.19  3.000
 20Z  C15   C14  C13   119.12  3.000
 20Z  H15   C15  C14   118.13  3.000
 20Z  H15   C15  C10   120.83  3.000
 20Z  C14   C15  C10   121.01  3.000
 20Z  H16   C16  C17   119.26  3.000
 20Z  H16   C16  C08   119.97  3.000
 20Z  C17   C16  C08   120.77  3.000
 20Z  H17   C17  C18   121.25  3.000
 20Z  H17   C17  C16   119.31  3.000
 20Z  C18   C17  C16   119.44  3.000
 20Z  S29   C18  C19   120.43  3.000
 20Z  S29   C18  C17   119.15  3.000
 20Z  C19   C18  C17   120.41  3.000
 20Z  H19   C19  C20   118.73  3.000
 20Z  H19   C19  C18   120.91  3.000
 20Z  C20   C19  C18   120.36  3.000
 20Z  H20   C20  C19   119.41  3.000
 20Z  H20   C20  C08   120.90  3.000
 20Z  C19   C20  C08   119.69  3.000
 20Z  H21   C21  C22   120.43  3.000
 20Z  H21   C21  C13   119.05  3.000
 20Z  C22   C21  C13   120.52  3.000
 20Z  H22   C22  C23   119.51  3.000
 20Z  H22   C22  C21   120.08  3.000
 20Z  C23   C22  C21   120.41  3.000
 20Z  H23   C23  C24   120.14  3.000
 20Z  H23   C23  C22   119.55  3.000
 20Z  C24   C23  C22   120.31  3.000
 20Z  H24   C24  C23   120.43  3.000
 20Z  H24   C24  C14   119.07  3.000
 20Z  C23   C24  C14   120.50  3.000
 20Z  C07   S28  C05    88.59  3.000
 20Z  O27   S29  O26   118.38  3.000
 20Z  O27   S29  C18   107.96  3.000
 20Z  O26   S29  C18   109.41  3.000
 20Z  O27   S29  N04   112.74  3.000
 20Z  O26   S29  N04   105.56  3.000
 20Z  C18   S29  N04   101.45  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
 20Z  CONST_01  S28   C05  C06  N01     0.00   0.0  0
 20Z  CONST_02  C05   S28  C07  N01     0.00   0.0  0
 20Z  CONST_03  C07   N01  C06  C05     0.00   0.0  0
 20Z  CONST_04  S28   C07  N01  C06     0.00   0.0  0
 20Z  CONST_05  C07   S28  C05  C06     0.00   0.0  0
 20Z  CONST_06  C18   C17  C16  C08     0.00   0.0  0
 20Z  CONST_07  C18   C19  C20  C08     0.00   0.0  0
 20Z  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 20Z  CONST_09  C13   C14  C15  C10     0.00   0.0  0
 20Z  CONST_10  C24   C14  C15  C10   180.00   0.0  0
 20Z  CONST_11  C14   C15  C10  C11     0.00   0.0  0
 20Z  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 20Z  CONST_13  C21   C13  C12  C11   180.00   0.0  0
 20Z  CONST_14  C15   C10  C11  C12     0.00   0.0  0
 20Z  CONST_15  C15   C14  C13  C12     0.00   0.0  0
 20Z  CONST_16  C24   C14  C13  C12   180.00   0.0  0
 20Z  CONST_17  C22   C21  C13  C12   180.00   0.0  0
 20Z  CONST_18  C23   C24  C14  C13     0.00   0.0  0
 20Z  CONST_19  C23   C22  C21  C13     0.00   0.0  0
 20Z  CONST_20  C22   C21  C13  C14     0.00   0.0  0
 20Z  CONST_21  C22   C23  C24  C14     0.00   0.0  0
 20Z  CONST_22  C21   C13  C14  C15   180.00   0.0  0
 20Z  CONST_23  C23   C24  C14  C15   180.00   0.0  0
 20Z  CONST_24  C19   C20  C08  C16     0.00   0.0  0
 20Z  CONST_25  C19   C18  C17  C16     0.00   0.0  0
 20Z  CONST_26  C20   C08  C16  C17     0.00   0.0  0
 20Z  CONST_27  C20   C19  C18  C17     0.00   0.0  0
 20Z  CONST_28  C24   C14  C13  C21     0.00   0.0  0
 20Z  CONST_29  C24   C23  C22  C21     0.00   0.0  0
 20Z  CONST_30  C09   C05  C06  N01   180.00   0.0  0
 20Z  CONST_31  C06   N01  C07  N02   180.00   0.0  0
 20Z  CONST_32  C05   S28  C07  N02   180.00   0.0  0
 20Z  CONST_33  C17   C16  C08  N02   180.00   0.0  0
 20Z  CONST_34  C19   C20  C08  N02   180.00   0.0  0
 20Z  CONST_35  C07   N01  C06  N03   180.00   0.0  0
 20Z  CONST_36  S28   C05  C06  N03   180.00   0.0  0
 20Z  CONST_37  C09   C05  S28  C07   180.00   0.0  0
 20Z  CONST_38  C12   C11  C10  C09   180.00   0.0  0
 20Z  CONST_39  C14   C15  C10  C09   180.00   0.0  0
 20Z  CONST_40  S29   C18  C17  C16   180.00   0.0  0
 20Z  CONST_41  S29   C18  C19  C20   180.00   0.0  0
 20Z  CONST_42  H17   C17  C16  C08   180.00   0.0  0
 20Z  CONST_43  H19   C19  C20  C08   180.00   0.0  0
 20Z  CONST_44  H12   C12  C11  C10   180.00   0.0  0
 20Z  CONST_45  H15   C15  C10  C11   180.00   0.0  0
 20Z  CONST_46  H21   C21  C13  C12     0.00   0.0  0
 20Z  CONST_47  H11   C11  C12  C13   180.00   0.0  0
 20Z  CONST_48  H24   C24  C14  C13   180.00   0.0  0
 20Z  CONST_49  H22   C22  C21  C13   180.00   0.0  0
 20Z  CONST_50  H23   C23  C24  C14   180.00   0.0  0
 20Z  CONST_51  H20   C20  C08  C16   180.00   0.0  0
 20Z  CONST_52  H16   C16  C17  C18   180.00   0.0  0
 20Z  CONST_53  HN03  N03  C06  N01     0.00   0.0  0
 20Z  CONST_54  HN0A  N03  C06  N01   180.00   0.0  0
 20Z  Var_01    C08   N02  C07  N01    -0.41  30.0  2
 20Z  Var_02    C11   C10  C09  C05   135.07  30.0  2
 20Z  Var_03    C10   C09  C05  C06   179.13  30.0  1
 20Z  Var_04    C16   C08  N02  C07  -178.44  30.0  2
 20Z  Var_05    C17   C18  S29  N04    79.92  30.0  2
 20Z  Var_06    HN04  N04  S29  C18    74.85  30.0  3

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
 20Z  plan-1  N01   0.020
 20Z  plan-1  N02   0.020
 20Z  plan-1  N03   0.020
 20Z  plan-1  C05   0.020
 20Z  plan-1  C06   0.020
 20Z  plan-1  C07   0.020
 20Z  plan-1  C09   0.020
 20Z  plan-1  S28   0.020
 20Z  plan-2  N02   0.020
 20Z  plan-2  C08   0.020
 20Z  plan-2  C16   0.020
 20Z  plan-2  C17   0.020
 20Z  plan-2  C18   0.020
 20Z  plan-2  C19   0.020
 20Z  plan-2  C20   0.020
 20Z  plan-2  S29   0.020
 20Z  plan-2  H16   0.020
 20Z  plan-2  H17   0.020
 20Z  plan-2  H19   0.020
 20Z  plan-2  H20   0.020
 20Z  plan-3  C09   0.020
 20Z  plan-3  C10   0.020
 20Z  plan-3  C11   0.020
 20Z  plan-3  C12   0.020
 20Z  plan-3  C13   0.020
 20Z  plan-3  C14   0.020
 20Z  plan-3  C15   0.020
 20Z  plan-3  C21   0.020
 20Z  plan-3  C22   0.020
 20Z  plan-3  C23   0.020
 20Z  plan-3  C24   0.020
 20Z  plan-3  H11   0.020
 20Z  plan-3  H12   0.020
 20Z  plan-3  H15   0.020
 20Z  plan-3  H21   0.020
 20Z  plan-3  H22   0.020
 20Z  plan-3  H23   0.020
 20Z  plan-3  H24   0.020
 20Z  plan-4  N03   0.020
 20Z  plan-4  C06   0.020
 20Z  plan-4  HN03  0.020
 20Z  plan-4  HN0A  0.020
 20Z  plan-5  C05   0.020
 20Z  plan-5  C09   0.020
 20Z  plan-5  C10   0.020
 20Z  plan-5  O25   0.020

