# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:07:42 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Cl)c(O)cc3O
#
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
 FJ2  FJ2  N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide  ligand  41  26  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJ2
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
 FJ2  C01  C   CR6   0   0.441  -3.9855   1.6924   0.0140
 FJ2  C02  C   CR16  0  -0.443  -3.2588   2.8199  -0.3392
 FJ2  C03  C   CR6   0   0.375  -1.8704   2.8335  -0.2695
 FJ2  C04  C   CR6   0  -0.152  -1.1746   1.6742   0.1333
 FJ2  C05  C   CR16  0  -0.259  -1.9168   0.5546   0.5031
 FJ2  C06  C   CR6   0  -0.185  -3.2920   0.5571   0.4482
 FJ2  O07  O   OH1   0  -0.625  -1.2603   3.9727  -0.6067
 FJ2  O08  O   OH1   0  -0.604  -5.3162   1.7506  -0.0685
 FJ2  CL9  CL  CL    0  -0.115  -4.1893  -0.8512   0.9181
 FJ2  C10  C   CR5   0   0.390   0.2851   1.6417   0.1615
 FJ2  N11  N   N     0  -0.279   0.9512   2.7676   0.2210
 FJ2  O12  O   O     0  -0.319   2.2806   2.4505   0.2019
 FJ2  C13  C   CR5   0   0.677   2.3983   1.1336   0.1403
 FJ2  C14  C   CR5   0  -0.217   1.1722   0.5318   0.1067
 FJ2  C15  C   CR6   0  -0.054   0.9087  -0.9063  -0.0213
 FJ2  N16  N   NH1   0  -0.734   3.6300   0.5495   0.0944
 FJ2  C17  C   C     0   0.508   4.8615   1.1654   0.1431
 FJ2  C18  C   CH3   0  -0.795   6.0134   0.2122  -0.0047
 FJ2  O19  O   O     0  -0.431   4.9857   2.3624   0.2654
 FJ2  C20  C   CR16  0  -0.266   0.2533  -1.4166  -1.1458
 FJ2  C21  C   CR16  0  -0.322   0.0081  -2.7677  -1.2725
 FJ2  C22  C   CR6   0   0.380   0.4246  -3.6577  -0.2770
 FJ2  C23  C   CR16  0  -0.369   1.0855  -3.1650   0.8448
 FJ2  C24  C   CR16  0  -0.286   1.3144  -1.7993   0.9637
 FJ2  O25  O   O2    0  -0.467   0.1468  -4.9550  -0.4870
 FJ2  C26  C   CH3   0  -0.438   0.5470  -5.8998   0.4870
 FJ2  H1   H   HCR6  0   0.287  -3.7844   3.7101  -0.6616
 FJ2  H2   H   HCR6  0   0.292  -1.4118  -0.3344   0.8525
 FJ2  H3   H   HOH1  0   0.477  -0.2999   3.9070  -0.4363
 FJ2  H4   H   HOH1  0   0.473  -5.7227   0.9252   0.2271
 FJ2  H5   H   HNH1  0   0.433   3.6090  -0.4570   0.0026
 FJ2  H6   H   HCH3  0   0.286   6.2357   0.0854  -1.0660
 FJ2  H7   H   HCH3  0   0.277   6.8967   0.6227   0.4774
 FJ2  H8   H   HCH3  0   0.265   5.8052  -0.7724   0.4110
 FJ2  H9   H   HCR6  0   0.258  -0.0686  -0.7450  -1.9319
 FJ2  H10  H   HCR6  0   0.268  -0.5003  -3.1493  -2.1490
 FJ2  H11  H   HCR6  0   0.284   1.4219  -3.8180   1.6383
 FJ2  H12  H   HCR6  0   0.266   1.8070  -1.4301   1.8553
 FJ2  H13  H   HCH3  0   0.231   1.6320  -5.9155   0.6174
 FJ2  H14  H   HCH3  0   0.231   0.0772  -5.7106   1.4555
 FJ2  H15  H   HCH3  0   0.262   0.2230  -6.8721   0.1251

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
 FJ2  C18  C17  single    1.502  0.020  1.502
 FJ2  N16  C17  single    1.378  0.020  1.378
 FJ2  N16  C13  single    1.364  0.020  1.364
 FJ2  O12  C13  aromatic  1.324  0.020  1.324
 FJ2  O12  N11  aromatic  1.367  0.020  1.367
 FJ2  C17  O19  double    1.210  0.020  1.210
 FJ2  C13  C14  aromatic  1.366  0.020  1.366
 FJ2  N11  C10  aromatic  1.310  0.020  1.310
 FJ2  C14  C10  aromatic  1.422  0.020  1.422
 FJ2  C14  C15  single    1.468  0.020  1.468
 FJ2  C10  C04  single    1.460  0.020  1.460
 FJ2  C20  C15  aromatic  1.398  0.020  1.398
 FJ2  C20  C21  aromatic  1.379  0.020  1.379
 FJ2  C15  C24  aromatic  1.390  0.020  1.390
 FJ2  C04  C05  aromatic  1.393  0.020  1.393
 FJ2  C04  C03  aromatic  1.411  0.020  1.411
 FJ2  C21  C22  aromatic  1.399  0.020  1.399
 FJ2  O07  C03  single    1.336  0.020  1.336
 FJ2  C05  C06  aromatic  1.376  0.020  1.376
 FJ2  C03  C02  aromatic  1.390  0.020  1.390
 FJ2  C24  C23  aromatic  1.390  0.020  1.390
 FJ2  C22  C23  aromatic  1.392  0.020  1.392
 FJ2  C22  O25  single    1.343  0.020  1.343
 FJ2  C06  CL9  single    1.735  0.020  1.735
 FJ2  C06  C01  aromatic  1.399  0.020  1.399
 FJ2  C02  C01  aromatic  1.387  0.020  1.387
 FJ2  O25  C26  single    1.415  0.020  1.415
 FJ2  C01  O08  single    1.335  0.020  1.335
 FJ2  C02  H1   single    0.930  0.020  1.080
 FJ2  C05  H2   single    0.930  0.020  1.080
 FJ2  O07  H3   single    0.850  0.020  0.980
 FJ2  O08  H4   single    0.850  0.020  0.980
 FJ2  N16  H5   single    0.860  0.020  1.020
 FJ2  C18  H6   single    0.970  0.020  1.090
 FJ2  C18  H7   single    0.970  0.020  1.090
 FJ2  C18  H8   single    0.970  0.020  1.090
 FJ2  C20  H9   single    0.930  0.020  1.080
 FJ2  C21  H10  single    0.930  0.020  1.080
 FJ2  C23  H11  single    0.930  0.020  1.080
 FJ2  C24  H12  single    0.930  0.020  1.080
 FJ2  C26  H13  single    0.970  0.020  1.090
 FJ2  C26  H14  single    0.970  0.020  1.090
 FJ2  C26  H15  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
 FJ2  O08  C01  C06  123.28  3.000
 FJ2  O08  C01  C02  118.11  3.000
 FJ2  C06  C01  C02  118.61  3.000
 FJ2  H1   C02  C03  119.44  3.000
 FJ2  H1   C02  C01  119.33  3.000
 FJ2  C03  C02  C01  121.22  3.000
 FJ2  O07  C03  C04  123.20  3.000
 FJ2  O07  C03  C02  116.87  3.000
 FJ2  C04  C03  C02  119.93  3.000
 FJ2  C10  C04  C05  120.63  3.000
 FJ2  C05  C04  C03  118.25  3.000
 FJ2  C10  C04  C03  121.12  3.000
 FJ2  H2   C05  C06  118.78  3.000
 FJ2  H2   C05  C04  119.87  3.000
 FJ2  C06  C05  C04  121.35  3.000
 FJ2  CL9  C06  C05  120.31  3.000
 FJ2  CL9  C06  C01  119.10  3.000
 FJ2  C05  C06  C01  120.60  3.000
 FJ2  H3   O07  C03  110.33  3.000
 FJ2  H4   O08  C01  111.30  3.000
 FJ2  C14  C10  N11  110.82  3.000
 FJ2  C14  C10  C04  129.81  3.000
 FJ2  N11  C10  C04  119.35  3.000
 FJ2  O12  N11  C10  107.14  3.000
 FJ2  C13  O12  N11  108.54  3.000
 FJ2  N16  C13  C14  128.39  3.000
 FJ2  C14  C13  O12  111.07  3.000
 FJ2  N16  C13  O12  120.53  3.000
 FJ2  C15  C14  C13  126.50  3.000
 FJ2  C15  C14  C10  131.01  3.000
 FJ2  C13  C14  C10  102.42  3.000
 FJ2  C24  C15  C20  118.18  3.000
 FJ2  C24  C15  C14  121.02  3.000
 FJ2  C20  C15  C14  120.80  3.000
 FJ2  H5   N16  C17  117.83  3.000
 FJ2  H5   N16  C13  114.25  3.000
 FJ2  C17  N16  C13  127.92  3.000
 FJ2  O19  C17  C18  123.99  3.000
 FJ2  O19  C17  N16  122.53  3.000
 FJ2  C18  C17  N16  113.47  3.000
 FJ2  H8   C18  H7   109.12  3.000
 FJ2  H8   C18  H6   107.76  3.000
 FJ2  H7   C18  H6   108.04  3.000
 FJ2  H8   C18  C17  112.93  3.000
 FJ2  H7   C18  C17  109.87  3.000
 FJ2  H6   C18  C17  108.99  3.000
 FJ2  H9   C20  C21  119.21  3.000
 FJ2  H9   C20  C15  119.80  3.000
 FJ2  C21  C20  C15  120.99  3.000
 FJ2  H10  C21  C22  119.45  3.000
 FJ2  H10  C21  C20  120.21  3.000
 FJ2  C22  C21  C20  120.33  3.000
 FJ2  O25  C22  C23  124.47  3.000
 FJ2  O25  C22  C21  116.21  3.000
 FJ2  C23  C22  C21  119.32  3.000
 FJ2  H11  C23  C24  118.65  3.000
 FJ2  H11  C23  C22  121.69  3.000
 FJ2  C24  C23  C22  119.66  3.000
 FJ2  H12  C24  C23  118.69  3.000
 FJ2  H12  C24  C15  119.80  3.000
 FJ2  C23  C24  C15  121.50  3.000
 FJ2  C26  O25  C22  118.61  3.000
 FJ2  H15  C26  H14  108.77  3.000
 FJ2  H15  C26  H13  108.83  3.000
 FJ2  H14  C26  H13  108.87  3.000
 FJ2  H15  C26  O25  106.49  3.000
 FJ2  H14  C26  O25  111.90  3.000
 FJ2  H13  C26  O25  111.87  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
 FJ2  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 FJ2  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 FJ2  CONST_03  C10  C04  C03  C02  180.00   0.0  0
 FJ2  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 FJ2  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 FJ2  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 FJ2  CONST_09  C06  C01  C02  C03    0.00   0.0  0
 FJ2  CONST_10  O12  N11  C10  C04  180.00   0.0  0
 FJ2  CONST_11  C13  C14  C10  C04  180.00   0.0  0
 FJ2  CONST_12  C15  C14  C10  C04    0.00   0.0  0
 FJ2  CONST_15  C10  C04  C05  C06  180.00   0.0  0
 FJ2  CONST_16  C13  O12  N11  C10    0.00   0.0  0
 FJ2  CONST_17  O12  C13  C14  C10    0.00   0.0  0
 FJ2  CONST_20  C14  C13  O12  N11    0.00   0.0  0
 FJ2  CONST_21  C13  C14  C10  N11    0.00   0.0  0
 FJ2  CONST_22  C15  C14  C10  N11  180.00   0.0  0
 FJ2  CONST_23  C15  C14  C13  O12  180.00   0.0  0
 FJ2  CONST_24  C14  C10  N11  O12    0.00   0.0  0
 FJ2  CONST_27  C21  C20  C15  C14  180.00   0.0  0
 FJ2  CONST_28  C23  C24  C15  C14  180.00   0.0  0
 FJ2  CONST_29  C22  C21  C20  C15    0.00   0.0  0
 FJ2  CONST_30  C22  C23  C24  C15    0.00   0.0  0
 FJ2  CONST_31  C23  C24  C15  C20    0.00   0.0  0
 FJ2  CONST_32  C23  C22  C21  C20    0.00   0.0  0
 FJ2  CONST_33  C24  C15  C20  C21    0.00   0.0  0
 FJ2  CONST_34  C24  C23  C22  C21    0.00   0.0  0
 FJ2  CONST_35  O07  C03  C02  C01  180.00   0.0  0
 FJ2  CONST_36  CL9  C06  C01  C02  180.00   0.0  0
 FJ2  CONST_37  O08  C01  C02  C03  180.00   0.0  0
 FJ2  CONST_38  CL9  C06  C05  C04  180.00   0.0  0
 FJ2  CONST_39  O07  C03  C04  C05  180.00   0.0  0
 FJ2  CONST_40  O08  C01  C06  C05  180.00   0.0  0
 FJ2  CONST_41  C10  C04  C03  O07    0.00   0.0  0
 FJ2  CONST_42  N16  C13  C14  C10  180.00   0.0  0
 FJ2  CONST_43  N16  C13  O12  N11  180.00   0.0  0
 FJ2  CONST_44  N16  C13  C14  C15    0.00   0.0  0
 FJ2  CONST_45  O25  C22  C21  C20  180.00   0.0  0
 FJ2  CONST_46  O25  C22  C23  C24  180.00   0.0  0
 FJ2  CONST_47  H2   C05  C06  C01  180.00   0.0  0
 FJ2  CONST_48  H1   C02  C03  C04  180.00   0.0  0
 FJ2  CONST_49  H9   C20  C15  C14    0.00   0.0  0
 FJ2  CONST_50  H12  C24  C15  C14    0.00   0.0  0
 FJ2  CONST_51  H10  C21  C20  C15  180.00   0.0  0
 FJ2  CONST_52  H11  C23  C24  C15  180.00   0.0  0
 FJ2  CONST_53  C17  N16  C13  O12    0.00   0.0  0
 FJ2  CONST_54  C17  N16  C13  C14  180.00   0.0  0
 FJ2  CONST_55  H5   N16  C13  O12  180.00   0.0  0
 FJ2  CONST_56  C18  C17  N16  C13  180.00   0.0  0
 FJ2  CONST_57  O19  C17  N16  C13    0.00   0.0  0
 FJ2  Var_01    H13  C26  O25  C22  -61.52  30.0  3
 FJ2  Var_02    H6   C18  C17  N16   87.76  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
 FJ2  plan-1  C04  0.020
 FJ2  plan-1  C10  0.020
 FJ2  plan-1  N11  0.020
 FJ2  plan-1  O12  0.020
 FJ2  plan-1  C13  0.020
 FJ2  plan-1  C14  0.020
 FJ2  plan-1  C15  0.020
 FJ2  plan-1  N16  0.020
 FJ2  plan-2  C01  0.020
 FJ2  plan-2  C02  0.020
 FJ2  plan-2  C03  0.020
 FJ2  plan-2  C04  0.020
 FJ2  plan-2  C05  0.020
 FJ2  plan-2  C06  0.020
 FJ2  plan-2  O07  0.020
 FJ2  plan-2  O08  0.020
 FJ2  plan-2  CL9  0.020
 FJ2  plan-2  C10  0.020
 FJ2  plan-2  H1   0.020
 FJ2  plan-2  H2   0.020
 FJ2  plan-3  C14  0.020
 FJ2  plan-3  C15  0.020
 FJ2  plan-3  C20  0.020
 FJ2  plan-3  C21  0.020
 FJ2  plan-3  C22  0.020
 FJ2  plan-3  C23  0.020
 FJ2  plan-3  C24  0.020
 FJ2  plan-3  O25  0.020
 FJ2  plan-3  H9   0.020
 FJ2  plan-3  H10  0.020
 FJ2  plan-3  H11  0.020
 FJ2  plan-3  H12  0.020
 FJ2  plan-4  C13  0.020
 FJ2  plan-4  N16  0.020
 FJ2  plan-4  C17  0.020
 FJ2  plan-4  C18  0.020
 FJ2  plan-4  O19  0.020
 FJ2  plan-4  H5   0.020

