# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:13:45 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)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
 FJT  FJT  ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide  ligand  40  27  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJT
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
 FJT  C01  C   CR56  0   0.315   4.5934  -1.1298   0.5749
 FJT  C02  C   CR56  0   0.293   5.8077  -0.8766  -0.0488
 FJT  C03  C   CR16  0  -0.332   6.1590   0.3845  -0.4548
 FJT  C04  C   CR16  0  -0.323   5.2289   1.4060  -0.2154
 FJT  C05  C   CR6   0   0.111   4.0136   1.1616   0.4043
 FJT  C06  C   CR16  0  -0.381   3.6779  -0.1401   0.8173
 FJT  C07  C   CH2   0  -0.395   3.0303   2.2832   0.6200
 FJT  C09  C   C     0   0.491   0.6676   1.7130   0.2590
 FJT  C10  C   CR5   0   0.384  -0.3739   1.6021  -0.7985
 FJT  C13  C   CR5   0   0.506  -2.2673   1.2169  -1.6133
 FJT  C15  C   CH2   0  -0.656  -3.7071   0.8625  -1.6472
 FJT  C16  C   CR6   0   0.178  -4.0213  -0.3403  -0.7990
 FJT  C17  C   CR6   0  -0.088  -4.3436  -0.2465   0.5523
 FJT  C18  C   CR16  0  -0.355  -4.6233  -1.3666   1.3207
 FJT  C19  C   CR6   0   0.525  -4.5676  -2.6032   0.7104
 FJT  C20  C   CR16  0  -0.391  -4.2502  -2.7527  -0.6249
 FJT  C21  C   CR16  0  -0.284  -3.9818  -1.6121  -1.3632
 FJT  C26  C   CH2   0   0.069   5.6337  -3.0677   0.2684
 FJT  F22  F   F     0  -0.307  -4.8303  -3.6903   1.4450
 FJT  N08  N   NH1   0  -0.622   1.8454   2.1384  -0.2023
 FJT  N11  N   N     0  -0.291  -0.2698   1.7923  -2.0632
 FJT  N12  N   N     0  -0.295  -1.4993   1.5379  -2.5977
 FJT  O14  O   O     0  -0.382  -1.6101   1.2374  -0.4479
 FJT  O24  O   O     0  -0.461   0.3985   1.4274   1.4117
 FJT  O25  O   O     0  -0.485   6.5149  -2.0288  -0.1381
 FJT  O27  O   O     0  -0.486   4.5197  -2.4445   0.8934
 FJT  CL1  CL  CL    0  -0.106  -4.4057   1.2989   1.3276
 FJT  H1   H   HCR6  0   0.274   7.1052   0.5888  -0.9370
 FJT  H2   H   HCR6  0   0.259   5.4729   2.4137  -0.5274
 FJT  H3   H   HCR6  0   0.269   2.7382  -0.3513   1.3120
 FJT  H4   H   HCH2  0   0.275   2.7171   2.3313   1.6620
 FJT  H5   H   HCH2  0   0.281   3.4949   3.2397   0.3794
 FJT  H6   H   HCH2  0   0.315  -4.2939   1.7306  -1.3367
 FJT  H7   H   HCH2  0   0.321  -3.9654   0.6681  -2.6875
 FJT  H8   H   HCR6  0   0.305  -4.8744  -1.2780   2.3689
 FJT  H9   H   HCR6  0   0.290  -4.2140  -3.7331  -1.0802
 FJT  H10  H   HCR6  0   0.281  -3.7362  -1.7120  -2.4130
 FJT  H11  H   HCH2  0   0.234   5.2994  -3.6352  -0.6069
 FJT  H12  H   HCH2  0   0.246   6.1373  -3.7225   0.9791
 FJT  H13  H   HNH1  0   0.418   1.9433   2.3062  -1.1929

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
 FJT  C26  O25  single    1.422  0.020  1.422
 FJT  C26  O27  single    1.421  0.020  1.421
 FJT  O25  C02  single    1.355  0.020  1.355
 FJT  O27  C01  single    1.355  0.020  1.355
 FJT  C02  C01  aromatic  1.388  0.020  1.388
 FJT  C02  C03  aromatic  1.371  0.020  1.371
 FJT  F22  C19  single    1.338  0.020  1.338
 FJT  C01  C06  aromatic  1.370  0.020  1.370
 FJT  C03  C04  aromatic  1.402  0.020  1.402
 FJT  C19  C18  aromatic  1.380  0.020  1.380
 FJT  C19  C20  aromatic  1.381  0.020  1.381
 FJT  C18  C17  aromatic  1.387  0.020  1.387
 FJT  C06  C05  aromatic  1.406  0.020  1.406
 FJT  C20  C21  aromatic  1.385  0.020  1.385
 FJT  C04  C05  aromatic  1.386  0.020  1.386
 FJT  C05  C07  single    1.507  0.020  1.507
 FJT  C17  CL1  single    1.730  0.020  1.730
 FJT  C17  C16  aromatic  1.392  0.020  1.392
 FJT  C21  C16  aromatic  1.392  0.020  1.392
 FJT  C16  C15  single    1.505  0.020  1.505
 FJT  O24  C09  double    1.218  0.020  1.218
 FJT  C07  N08  single    1.450  0.020  1.450
 FJT  C09  N08  single    1.335  0.020  1.335
 FJT  C09  C10  single    1.488  0.020  1.488
 FJT  C10  O14  aromatic  1.336  0.020  1.336
 FJT  C10  N11  aromatic  1.283  0.020  1.283
 FJT  O14  C13  aromatic  1.338  0.020  1.338
 FJT  N11  N12  aromatic  1.365  0.020  1.365
 FJT  C13  N12  aromatic  1.289  0.020  1.289
 FJT  C13  C15  single    1.483  0.020  1.483
 FJT  C03  H1   single    0.930  0.020  1.080
 FJT  C04  H2   single    0.930  0.020  1.080
 FJT  C06  H3   single    0.930  0.020  1.080
 FJT  C07  H4   single    0.970  0.020  1.090
 FJT  C07  H5   single    0.970  0.020  1.090
 FJT  C15  H6   single    0.970  0.020  1.090
 FJT  C15  H7   single    0.970  0.020  1.090
 FJT  C18  H8   single    0.930  0.020  1.080
 FJT  C20  H9   single    0.930  0.020  1.080
 FJT  C21  H10  single    0.930  0.020  1.080
 FJT  C26  H11  single    0.970  0.020  1.090
 FJT  C26  H12  single    0.970  0.020  1.090
 FJT  N08  H13  single    0.860  0.020  1.020

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
 FJT  O27  C01  C06  128.55  3.000
 FJT  C06  C01  C02  122.16  3.000
 FJT  O27  C01  C02  109.28  3.000
 FJT  O25  C02  C03  128.99  3.000
 FJT  C03  C02  C01  121.67  3.000
 FJT  O25  C02  C01  109.33  3.000
 FJT  H1   C03  C04  121.26  3.000
 FJT  H1   C03  C02  122.01  3.000
 FJT  C04  C03  C02  116.73  3.000
 FJT  H2   C04  C05  119.38  3.000
 FJT  H2   C04  C03  118.65  3.000
 FJT  C05  C04  C03  121.97  3.000
 FJT  C07  C05  C06  119.41  3.000
 FJT  C07  C05  C04  120.32  3.000
 FJT  C06  C05  C04  120.26  3.000
 FJT  H3   C06  C05  121.46  3.000
 FJT  H3   C06  C01  121.33  3.000
 FJT  C05  C06  C01  117.21  3.000
 FJT  H5   C07  H4   107.16  3.000
 FJT  H5   C07  N08  108.10  3.000
 FJT  H4   C07  N08  108.18  3.000
 FJT  H5   C07  C05  110.08  3.000
 FJT  H4   C07  C05  110.94  3.000
 FJT  N08  C07  C05  112.20  3.000
 FJT  O24  C09  N08  126.66  3.000
 FJT  N08  C09  C10  113.31  3.000
 FJT  O24  C09  C10  120.03  3.000
 FJT  O14  C10  N11  111.98  3.000
 FJT  N11  C10  C09  129.24  3.000
 FJT  O14  C10  C09  118.78  3.000
 FJT  O14  C13  N12  111.63  3.000
 FJT  N12  C13  C15  128.35  3.000
 FJT  O14  C13  C15  120.03  3.000
 FJT  H7   C15  H6   106.61  3.000
 FJT  H7   C15  C16  110.25  3.000
 FJT  H6   C15  C16  111.26  3.000
 FJT  H7   C15  C13  107.14  3.000
 FJT  H6   C15  C13  108.96  3.000
 FJT  C16  C15  C13  112.38  3.000
 FJT  C21  C16  C17  117.49  3.000
 FJT  C21  C16  C15  119.72  3.000
 FJT  C17  C16  C15  122.78  3.000
 FJT  CL1  C17  C18  117.77  3.000
 FJT  CL1  C17  C16  120.23  3.000
 FJT  C18  C17  C16  122.00  3.000
 FJT  H8   C18  C19  120.75  3.000
 FJT  H8   C18  C17  121.18  3.000
 FJT  C19  C18  C17  118.07  3.000
 FJT  F22  C19  C20  119.22  3.000
 FJT  C20  C19  C18  122.27  3.000
 FJT  F22  C19  C18  118.51  3.000
 FJT  H9   C20  C21  121.04  3.000
 FJT  H9   C20  C19  120.86  3.000
 FJT  C21  C20  C19  118.10  3.000
 FJT  H10  C21  C20  119.00  3.000
 FJT  H10  C21  C16  118.94  3.000
 FJT  C20  C21  C16  122.06  3.000
 FJT  H12  C26  H11  110.54  3.000
 FJT  H12  C26  O27  109.81  3.000
 FJT  H11  C26  O27  109.84  3.000
 FJT  H12  C26  O25  109.82  3.000
 FJT  H11  C26  O25  109.84  3.000
 FJT  O27  C26  O25  106.93  3.000
 FJT  H13  N08  C09  118.54  3.000
 FJT  H13  N08  C07  117.44  3.000
 FJT  C09  N08  C07  123.86  3.000
 FJT  N12  N11  C10  106.58  3.000
 FJT  N11  N12  C13  106.51  3.000
 FJT  C13  O14  C10  103.31  3.000
 FJT  C26  O25  C02  106.20  3.000
 FJT  C26  O27  C01  106.23  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
 FJT  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 FJT  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 FJT  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 FJT  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 FJT  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 FJT  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 FJT  CONST_07  N12  C13  O14  C10     0.00   0.0  0
 FJT  CONST_08  C13  N12  N11  C10     0.00   0.0  0
 FJT  CONST_09  N11  C10  O14  C13     0.00   0.0  0
 FJT  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 FJT  CONST_11  C19  C20  C21  C16     0.00   0.0  0
 FJT  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 FJT  CONST_13  C20  C21  C16  C17     0.00   0.0  0
 FJT  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 FJT  CONST_15  C21  C16  C17  C18     0.00   0.0  0
 FJT  CONST_16  O14  C13  N12  N11     0.00   0.0  0
 FJT  CONST_17  O14  C10  N11  N12     0.00   0.0  0
 FJT  CONST_18  C07  C05  C06  C01   180.00   0.0  0
 FJT  CONST_19  C07  C05  C04  C03   180.00   0.0  0
 FJT  CONST_20  C13  O14  C10  C09   180.00   0.0  0
 FJT  CONST_21  N12  N11  C10  C09   180.00   0.0  0
 FJT  CONST_22  C15  C13  O14  C10   180.00   0.0  0
 FJT  CONST_23  C18  C17  C16  C15   180.00   0.0  0
 FJT  CONST_24  C20  C21  C16  C15   180.00   0.0  0
 FJT  CONST_25  N11  N12  C13  C15   180.00   0.0  0
 FJT  CONST_26  F22  C19  C18  C17   180.00   0.0  0
 FJT  CONST_27  CL1  C17  C18  C19   180.00   0.0  0
 FJT  CONST_28  F22  C19  C20  C21   180.00   0.0  0
 FJT  CONST_29  CL1  C17  C16  C21   180.00   0.0  0
 FJT  CONST_30  H1   C03  C02  C01   180.00   0.0  0
 FJT  CONST_31  H3   C06  C01  C02   180.00   0.0  0
 FJT  CONST_32  H2   C04  C03  C02   180.00   0.0  0
 FJT  CONST_33  H8   C18  C17  C16   180.00   0.0  0
 FJT  CONST_34  H9   C20  C21  C16   180.00   0.0  0
 FJT  CONST_35  H10  C21  C16  C17   180.00   0.0  0
 FJT  CONST_36  C10  C09  N08  C07   180.00   0.0  0
 FJT  CONST_37  H13  N08  C09  C10     0.00   0.0  0
 FJT  CONST_38  O24  C09  N08  C07     0.00   0.0  0
 FJT  Var_01    O25  C26  O27  C01    13.94  30.0  1
 FJT  Var_02    O27  C26  O25  C02   -13.78  30.0  1
 FJT  Var_03    C17  C16  C15  C13    88.55  30.0  2
 FJT  Var_04    O14  C13  C15  C16   -44.95  30.0  2
 FJT  Var_05    N08  C07  C05  C04   111.27  30.0  2
 FJT  Var_06    O14  C10  C09  N08  -177.33  30.0  2
 FJT  Var_07    C09  N08  C07  C05   103.35  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
 FJT  plan-1  C09  0.020
 FJT  plan-1  C10  0.020
 FJT  plan-1  C13  0.020
 FJT  plan-1  C15  0.020
 FJT  plan-1  N11  0.020
 FJT  plan-1  N12  0.020
 FJT  plan-1  O14  0.020
 FJT  plan-2  C15  0.020
 FJT  plan-2  C16  0.020
 FJT  plan-2  C17  0.020
 FJT  plan-2  C18  0.020
 FJT  plan-2  C19  0.020
 FJT  plan-2  C20  0.020
 FJT  plan-2  C21  0.020
 FJT  plan-2  F22  0.020
 FJT  plan-2  CL1  0.020
 FJT  plan-2  H8   0.020
 FJT  plan-2  H9   0.020
 FJT  plan-2  H10  0.020
 FJT  plan-3  C01  0.020
 FJT  plan-3  C02  0.020
 FJT  plan-3  C03  0.020
 FJT  plan-3  C04  0.020
 FJT  plan-3  C05  0.020
 FJT  plan-3  C06  0.020
 FJT  plan-3  C07  0.020
 FJT  plan-3  O25  0.020
 FJT  plan-3  O27  0.020
 FJT  plan-3  H1   0.020
 FJT  plan-3  H2   0.020
 FJT  plan-3  H3   0.020
 FJT  plan-4  C07  0.020
 FJT  plan-4  C09  0.020
 FJT  plan-4  C10  0.020
 FJT  plan-4  N08  0.020
 FJT  plan-4  O24  0.020
 FJT  plan-4  H13  0.020

