# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 03:09:01 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1
#
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
 0MN  0MN  N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide  ligand  46  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0MN
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
 0MN  O3   O  O     0  -0.438    2.0381  -1.2447   0.1273
 0MN  C8   C  C     0   0.512    2.1358  -0.0406   0.0465
 0MN  C7   C  CH2   0  -0.308    3.4739   0.6807   0.0277
 0MN  O2   O  O2    0  -0.467    4.4793  -0.2903   0.0390
 0MN  C6   C  CR6   0   0.401    5.7683   0.1161   0.0258
 0MN  C5   C  CR16  0  -0.398    6.1689   1.4516   0.0303
 0MN  C4   C  CR16  0  -0.226    7.5271   1.7351   0.0174
 0MN  C3   C  CR16  0  -0.401    8.4894   0.7372  -0.0005
 0MN  C22  C  CR16  0  -0.446    6.7154  -0.9010   0.0075
 0MN  C2   C  CR6   0   0.399    8.0732  -0.5953  -0.0058
 0MN  O1   O  O2    0  -0.473    8.9105  -1.6487  -0.0241
 0MN  C1   C  CH3   0  -0.436   10.3034  -1.4063  -0.0374
 0MN  N1   N  NH1   0  -0.747    1.0922   0.8260  -0.0298
 0MN  C9   C  CR6   0   0.387   -0.2748   0.5661  -0.0076
 0MN  C14  C  CR16  0  -0.295   -0.8377  -0.7089   0.1026
 0MN  C13  C  CR16  0  -0.275   -2.2128  -0.8539   0.1196
 0MN  C12  C  CR6   0   0.077   -3.0667   0.2452   0.0275
 0MN  C11  C  CR16  0  -0.304   -2.4951   1.5132  -0.0826
 0MN  C10  C  CR16  0  -0.333   -1.1256   1.6717  -0.1003
 0MN  C15  C  CR5   0   0.020   -4.5112   0.0474   0.0473
 0MN  S    S  S2    0   0.221   -5.6099   1.4086  -0.0973
 0MN  C21  C  CR56  0  -0.241   -6.9404   0.3111   0.0168
 0MN  C16  C  CR56  0   0.374   -6.4477  -0.9974   0.1540
 0MN  N2   N  N     0  -0.424   -5.0813  -1.1032   0.1663
 0MN  C20  C  CR16  0  -0.279   -8.3028   0.5827  -0.0120
 0MN  C19  C  CR16  0  -0.267   -9.1760  -0.4854   0.0985
 0MN  C18  C  CR16  0  -0.257   -8.7005  -1.7947   0.2349
 0MN  C17  C  CR16  0  -0.317   -7.3453  -2.0612   0.2636
 0MN  H1   H  HCH2  0   0.270    3.5289   1.3175  -0.8640
 0MN  H2   H  HCH2  0   0.273    3.5304   1.3408   0.9028
 0MN  H3   H  HCR6  0   0.279    5.4598   2.2666   0.0432
 0MN  H4   H  HCR6  0   0.264    7.8444   2.7699   0.0208
 0MN  H5   H  HCR6  0   0.277    9.5360   1.0081  -0.0103
 0MN  H6   H  HCR6  0   0.269    6.3951  -1.9363   0.0032
 0MN  H7   H  HCH3  0   0.229   10.6134  -0.8502  -0.9261
 0MN  H8   H  HCH3  0   0.229   10.6319  -0.8622   0.8519
 0MN  H9   H  HCH3  0   0.259   10.7854  -2.3809  -0.0491
 0MN  H10  H  HNH1  0   0.426    1.3312   1.8045  -0.1099
 0MN  H11  H  HCR6  0   0.289   -0.2172  -1.5865   0.1743
 0MN  H12  H  HCR6  0   0.266   -2.6304  -1.8479   0.2068
 0MN  H13  H  HCR6  0   0.264   -3.1122   2.4006  -0.1549
 0MN  H14  H  HCR6  0   0.281   -0.7093   2.6681  -0.1872
 0MN  H15  H  HCR6  0   0.275   -8.6717   1.5941  -0.1180
 0MN  H16  H  HCR6  0   0.265  -10.2424  -0.3042   0.0795
 0MN  H17  H  HCR6  0   0.264   -9.4074  -2.6092   0.3187
 0MN  H18  H  HCR6  0   0.265   -6.9741  -3.0722   0.3694

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
 0MN  C1   O1   single    1.414  0.020  1.414
 0MN  O1   C2   single    1.346  0.020  1.346
 0MN  C2   C22  aromatic  1.392  0.020  1.392
 0MN  C2   C3   aromatic  1.396  0.020  1.396
 0MN  C22  C6   aromatic  1.390  0.020  1.390
 0MN  C3   C4   aromatic  1.386  0.020  1.386
 0MN  C6   O2   single    1.352  0.020  1.352
 0MN  C6   C5   aromatic  1.394  0.020  1.394
 0MN  O3   C8   double    1.211  0.020  1.211
 0MN  O2   C7   single    1.398  0.020  1.398
 0MN  C4   C5   aromatic  1.387  0.020  1.387
 0MN  C8   C7   single    1.520  0.020  1.520
 0MN  C8   N1   single    1.359  0.020  1.359
 0MN  C14  C13  aromatic  1.383  0.020  1.383
 0MN  C14  C9   aromatic  1.398  0.020  1.398
 0MN  C13  C12  aromatic  1.395  0.020  1.395
 0MN  N1   C9   single    1.392  0.020  1.392
 0MN  C17  C16  aromatic  1.396  0.020  1.396
 0MN  C17  C18  aromatic  1.381  0.020  1.381
 0MN  N2   C16  aromatic  1.371  0.020  1.371
 0MN  N2   C15  aromatic  1.290  0.020  1.290
 0MN  C9   C10  aromatic  1.398  0.020  1.398
 0MN  C16  C21  aromatic  1.405  0.020  1.405
 0MN  C12  C15  single    1.458  0.020  1.458
 0MN  C12  C11  aromatic  1.395  0.020  1.395
 0MN  C18  C19  aromatic  1.400  0.020  1.400
 0MN  C15  S    aromatic  1.755  0.020  1.755
 0MN  C10  C11  aromatic  1.379  0.020  1.379
 0MN  C21  S    aromatic  1.729  0.020  1.729
 0MN  C21  C20  aromatic  1.390  0.020  1.390
 0MN  C19  C20  aromatic  1.384  0.020  1.384
 0MN  C7   H1   single    0.970  0.020  1.090
 0MN  C7   H2   single    0.970  0.020  1.090
 0MN  C5   H3   single    0.930  0.020  1.080
 0MN  C4   H4   single    0.930  0.020  1.080
 0MN  C3   H5   single    0.930  0.020  1.080
 0MN  C22  H6   single    0.930  0.020  1.080
 0MN  C1   H7   single    0.970  0.020  1.090
 0MN  C1   H8   single    0.970  0.020  1.090
 0MN  C1   H9   single    0.970  0.020  1.090
 0MN  N1   H10  single    0.860  0.020  1.020
 0MN  C14  H11  single    0.930  0.020  1.080
 0MN  C13  H12  single    0.930  0.020  1.080
 0MN  C11  H13  single    0.930  0.020  1.080
 0MN  C10  H14  single    0.930  0.020  1.080
 0MN  C20  H15  single    0.930  0.020  1.080
 0MN  C19  H16  single    0.930  0.020  1.080
 0MN  C18  H17  single    0.930  0.020  1.080
 0MN  C17  H18  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
 0MN  N1   C8   C7   111.88  3.000
 0MN  N1   C8   O3   125.18  3.000
 0MN  C7   C8   O3   122.94  3.000
 0MN  H2   C7   H1   107.24  3.000
 0MN  H2   C7   O2   111.98  3.000
 0MN  H1   C7   O2   111.94  3.000
 0MN  H2   C7   C8   108.72  3.000
 0MN  H1   C7   C8   109.24  3.000
 0MN  O2   C7   C8   107.66  3.000
 0MN  C6   O2   C7   118.49  3.000
 0MN  C22  C6   C5   120.34  3.000
 0MN  C5   C6   O2   124.20  3.000
 0MN  C22  C6   O2   115.46  3.000
 0MN  H3   C5   C4   119.24  3.000
 0MN  H3   C5   C6   122.28  3.000
 0MN  C4   C5   C6   118.49  3.000
 0MN  H4   C4   C3   118.99  3.000
 0MN  H4   C4   C5   118.84  3.000
 0MN  C3   C4   C5   122.18  3.000
 0MN  H5   C3   C2   121.85  3.000
 0MN  H5   C3   C4   119.46  3.000
 0MN  C2   C3   C4   118.69  3.000
 0MN  H6   C22  C2   119.88  3.000
 0MN  H6   C22  C6   119.85  3.000
 0MN  C2   C22  C6   120.27  3.000
 0MN  O1   C2   C22  115.80  3.000
 0MN  C22  C2   C3   120.03  3.000
 0MN  O1   C2   C3   124.17  3.000
 0MN  C1   O1   C2   118.62  3.000
 0MN  H9   C1   H8   108.76  3.000
 0MN  H9   C1   H7   108.75  3.000
 0MN  H8   C1   H7   108.84  3.000
 0MN  H9   C1   O1   106.45  3.000
 0MN  H8   C1   O1   111.95  3.000
 0MN  H7   C1   O1   111.98  3.000
 0MN  H10  N1   C9   114.49  3.000
 0MN  H10  N1   C8   116.13  3.000
 0MN  C9   N1   C8   129.38  3.000
 0MN  C10  C9   C14  118.77  3.000
 0MN  C10  C9   N1   116.68  3.000
 0MN  C14  C9   N1   124.55  3.000
 0MN  H11  C14  C13  119.11  3.000
 0MN  H11  C14  C9   121.08  3.000
 0MN  C13  C14  C9   119.80  3.000
 0MN  H12  C13  C12  119.55  3.000
 0MN  H12  C13  C14  118.76  3.000
 0MN  C12  C13  C14  121.69  3.000
 0MN  C15  C12  C11  122.02  3.000
 0MN  C11  C12  C13  118.07  3.000
 0MN  C15  C12  C13  119.91  3.000
 0MN  H13  C11  C10  118.08  3.000
 0MN  H13  C11  C12  121.09  3.000
 0MN  C10  C11  C12  120.83  3.000
 0MN  H14  C10  C11  119.24  3.000
 0MN  H14  C10  C9   119.92  3.000
 0MN  C11  C10  C9   120.84  3.000
 0MN  N2   C15  S    115.01  3.000
 0MN  S    C15  C12  120.92  3.000
 0MN  N2   C15  C12  124.07  3.000
 0MN  C21  S    C15   89.08  3.000
 0MN  C20  C21  C16  121.87  3.000
 0MN  C20  C21  S    128.99  3.000
 0MN  C16  C21  S    109.14  3.000
 0MN  C17  C16  N2   125.55  3.000
 0MN  N2   C16  C21  114.99  3.000
 0MN  C17  C16  C21  119.46  3.000
 0MN  C16  N2   C15  111.78  3.000
 0MN  H15  C20  C19  120.94  3.000
 0MN  H15  C20  C21  121.28  3.000
 0MN  C19  C20  C21  117.78  3.000
 0MN  H16  C19  C18  119.55  3.000
 0MN  H16  C19  C20  119.42  3.000
 0MN  C18  C19  C20  121.02  3.000
 0MN  H17  C18  C17  119.61  3.000
 0MN  H17  C18  C19  119.34  3.000
 0MN  C17  C18  C19  121.05  3.000
 0MN  H18  C17  C18  121.25  3.000
 0MN  H18  C17  C16  119.93  3.000
 0MN  C18  C17  C16  118.82  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
 0MN  CONST_01  C3   C2   C22  C6      0.00   0.0  0
 0MN  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 0MN  CONST_03  C2   C22  C6   C5      0.00   0.0  0
 0MN  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 0MN  CONST_05  C22  C2   C3   C4      0.00   0.0  0
 0MN  CONST_06  C22  C6   C5   C4      0.00   0.0  0
 0MN  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 0MN  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 0MN  CONST_09  C15  C12  C13  C14   180.00   0.0  0
 0MN  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 0MN  CONST_11  C11  C10  C9   C14     0.00   0.0  0
 0MN  CONST_12  C10  C9   C14  C13     0.00   0.0  0
 0MN  CONST_13  N2   C15  C12  C13     0.00   0.0  0
 0MN  CONST_14  S    C15  C12  C13   180.00   0.0  0
 0MN  CONST_15  C10  C11  C12  C13     0.00   0.0  0
 0MN  CONST_16  C16  N2   C15  C12   180.00   0.0  0
 0MN  CONST_17  C21  S    C15  C12   180.00   0.0  0
 0MN  CONST_18  N2   C15  C12  C11   180.00   0.0  0
 0MN  CONST_19  S    C15  C12  C11     0.00   0.0  0
 0MN  CONST_20  C15  C12  C11  C10   180.00   0.0  0
 0MN  CONST_21  C17  C16  N2   C15   180.00   0.0  0
 0MN  CONST_22  C21  C16  N2   C15     0.00   0.0  0
 0MN  CONST_23  C16  C21  S    C15     0.00   0.0  0
 0MN  CONST_24  C20  C21  S    C15   180.00   0.0  0
 0MN  CONST_25  C16  N2   C15  S       0.00   0.0  0
 0MN  CONST_26  C17  C16  C21  S     180.00   0.0  0
 0MN  CONST_27  N2   C16  C21  S       0.00   0.0  0
 0MN  CONST_28  C19  C20  C21  S     180.00   0.0  0
 0MN  CONST_29  C18  C17  C16  C21     0.00   0.0  0
 0MN  CONST_30  N2   C15  S    C21     0.00   0.0  0
 0MN  CONST_31  C18  C19  C20  C21     0.00   0.0  0
 0MN  CONST_32  C19  C18  C17  C16     0.00   0.0  0
 0MN  CONST_33  C19  C20  C21  C16     0.00   0.0  0
 0MN  CONST_34  C18  C17  C16  N2    180.00   0.0  0
 0MN  CONST_35  C20  C21  C16  N2    180.00   0.0  0
 0MN  CONST_36  C17  C16  C21  C20     0.00   0.0  0
 0MN  CONST_37  C17  C18  C19  C20     0.00   0.0  0
 0MN  CONST_38  C2   C22  C6   O2    180.00   0.0  0
 0MN  CONST_39  C4   C5   C6   O2    180.00   0.0  0
 0MN  CONST_40  O1   C2   C22  C6    180.00   0.0  0
 0MN  CONST_41  O1   C2   C3   C4    180.00   0.0  0
 0MN  CONST_42  C13  C14  C9   N1    180.00   0.0  0
 0MN  CONST_43  C11  C10  C9   N1    180.00   0.0  0
 0MN  CONST_44  H4   C4   C5   C6    180.00   0.0  0
 0MN  CONST_45  H6   C22  C6   C5    180.00   0.0  0
 0MN  CONST_46  H5   C3   C4   C5    180.00   0.0  0
 0MN  CONST_47  H3   C5   C4   C3    180.00   0.0  0
 0MN  CONST_48  H12  C13  C14  C9    180.00   0.0  0
 0MN  CONST_49  H13  C11  C10  C9    180.00   0.0  0
 0MN  CONST_50  H14  C10  C9   C14   180.00   0.0  0
 0MN  CONST_51  H11  C14  C13  C12   180.00   0.0  0
 0MN  CONST_52  H15  C20  C21  S       0.00   0.0  0
 0MN  CONST_53  H18  C17  C16  C21   180.00   0.0  0
 0MN  CONST_54  H16  C19  C20  C21   180.00   0.0  0
 0MN  CONST_55  H17  C18  C17  C16   180.00   0.0  0
 0MN  CONST_56  C14  C9   N1   C8      0.00   0.0  0
 0MN  CONST_57  C10  C9   N1   C8    180.00   0.0  0
 0MN  CONST_58  H10  N1   C9   C14   180.00   0.0  0
 0MN  CONST_59  C9   N1   C8   O3      0.00   0.0  0
 0MN  CONST_60  C9   N1   C8   C7    180.00   0.0  0
 0MN  Var_01    C22  C6   O2   C7   -178.60  30.0  3
 0MN  Var_02    H1   C7   O2   C6     59.93  30.0  3
 0MN  Var_03    H7   C1   O1   C2    -61.39  30.0  3
 0MN  Var_04    O2   C7   C8   O3      3.40  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
 0MN  plan-1  O2   0.020
 0MN  plan-1  C6   0.020
 0MN  plan-1  C5   0.020
 0MN  plan-1  C4   0.020
 0MN  plan-1  C3   0.020
 0MN  plan-1  C22  0.020
 0MN  plan-1  C2   0.020
 0MN  plan-1  O1   0.020
 0MN  plan-1  H3   0.020
 0MN  plan-1  H4   0.020
 0MN  plan-1  H5   0.020
 0MN  plan-1  H6   0.020
 0MN  plan-2  N1   0.020
 0MN  plan-2  C9   0.020
 0MN  plan-2  C14  0.020
 0MN  plan-2  C13  0.020
 0MN  plan-2  C12  0.020
 0MN  plan-2  C11  0.020
 0MN  plan-2  C10  0.020
 0MN  plan-2  C15  0.020
 0MN  plan-2  H11  0.020
 0MN  plan-2  H12  0.020
 0MN  plan-2  H13  0.020
 0MN  plan-2  H14  0.020
 0MN  plan-3  C12  0.020
 0MN  plan-3  C15  0.020
 0MN  plan-3  S    0.020
 0MN  plan-3  C21  0.020
 0MN  plan-3  C16  0.020
 0MN  plan-3  N2   0.020
 0MN  plan-3  C20  0.020
 0MN  plan-3  C19  0.020
 0MN  plan-3  C18  0.020
 0MN  plan-3  C17  0.020
 0MN  plan-3  H15  0.020
 0MN  plan-3  H16  0.020
 0MN  plan-3  H17  0.020
 0MN  plan-3  H18  0.020
 0MN  plan-4  O3   0.020
 0MN  plan-4  C8   0.020
 0MN  plan-4  C7   0.020
 0MN  plan-4  N1   0.020
 0MN  plan-4  C9   0.020
 0MN  plan-4  H10  0.020

