# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:25:22 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO
#
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
 T86  T86  3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide  ligand  35  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T86
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
 T86  CL1  CL  CL    0  -0.102   6.4560  -0.4641  -1.0528
 T86  CL2  CL  CL    0  -0.098   2.6391   0.7009   2.5015
 T86  C1   C   CR6   0   0.019   2.0884   0.0390  -0.0761
 T86  C2   C   CR6   0  -0.090   3.0680   0.2646   0.8871
 T86  C3   C   CR16  0  -0.150   4.4130   0.1032   0.5970
 T86  C4   C   CR6   0  -0.050   4.7800  -0.2743  -0.6851
 T86  C5   C   CR16  0  -0.189   3.8322  -0.5055  -1.6679
 T86  C6   C   CR16  0  -0.287   2.4935  -0.3518  -1.3489
 T86  N13  N   NH1   0  -0.726  -0.1489  -0.7841  -0.1413
 T86  C14  C   CR16  0  -0.280  -4.2995  -1.0369   0.3045
 T86  C15  C   CR6   0  -0.083  -3.7455   0.1373  -0.1911
 T86  C16  C   CR16  0  -0.305  -2.3614   0.2276  -0.3301
 T86  C17  C   CR6   0   0.294  -1.5431  -0.8338   0.0076
 T86  C18  C   CR6   0   0.357  -2.1127  -2.0223   0.5011
 T86  C19  C   CR16  0  -0.374  -3.4925  -2.1124   0.6414
 T86  O23  O   O     0  -0.436   0.2246   1.3090   0.6677
 T86  O24  O   O2    0  -0.463  -1.2509  -3.0002   0.8035
 T86  C25  C   CH3   0  -0.440  -1.7558  -4.2464   1.2516
 T86  N27  N   NH1   0  -0.390  -5.8474   1.0598  -0.8609
 T86  O28  O   OH1   0  -0.540  -6.6236   2.0621  -1.3624
 T86  O29  O   O     0  -0.462  -4.0886   2.4554  -0.5830
 T86  H1   H   HCR6  0   0.308   5.1606   0.2673   1.3604
 T86  H2   H   HCR6  0   0.294   4.1271  -0.7991  -2.6653
 T86  H3   H   HCR6  0   0.289   1.7504  -0.5223  -2.1171
 T86  H4   H   HNH1  0   0.420   0.3139  -1.6508  -0.3728
 T86  H5   H   HCR6  0   0.268  -5.3658  -1.1335   0.4601
 T86  H6   H   HCR6  0   0.275  -1.9280   1.1327  -0.7289
 T86  H7   H   HCR6  0   0.293  -3.9540  -3.0081   1.0323
 T86  H8   H   HCH3  0   0.237  -2.2960  -4.1469   2.1957
 T86  H9   H   HCH3  0   0.237  -2.4120  -4.7062   0.5092
 T86  H10  H   HCH3  0   0.268  -0.8925  -4.8872   1.4068
 T86  H11  H   HOH1  0   0.479  -7.1902   2.3469  -0.6343
 T86  H12  H   HNH1  0   0.416  -6.1380   0.1383  -1.1547
 T86  C12  C   C     0   0.506   0.6354   0.2661   0.2017
 T86  C26  C   C     0   0.506  -4.5545   1.3299  -0.5664

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
 T86  CL1  C4   single    1.726  0.020  1.726
 T86  C4   C3   aromatic  1.386  0.020  1.386
 T86  C4   C5   aromatic  1.385  0.020  1.385
 T86  C3   C2   aromatic  1.385  0.020  1.385
 T86  C5   C6   aromatic  1.385  0.020  1.385
 T86  C2   CL2  single    1.726  0.020  1.726
 T86  C2   C1   aromatic  1.392  0.020  1.392
 T86  C6   C1   aromatic  1.392  0.020  1.392
 T86  C1   C12  single    1.497  0.020  1.497
 T86  C12  N13  single    1.355  0.020  1.355
 T86  C12  O23  double    1.214  0.020  1.214
 T86  N13  C17  single    1.403  0.020  1.403
 T86  O29  C26  double    1.218  0.020  1.218
 T86  C16  C17  aromatic  1.382  0.020  1.382
 T86  C16  C15  aromatic  1.394  0.020  1.394
 T86  C17  C18  aromatic  1.407  0.020  1.407
 T86  C26  C15  single    1.489  0.020  1.489
 T86  C26  N27  single    1.353  0.020  1.353
 T86  O28  N27  single    1.363  0.020  1.363
 T86  C15  C14  aromatic  1.390  0.020  1.390
 T86  C18  O24  single    1.338  0.020  1.338
 T86  C18  C19  aromatic  1.390  0.020  1.390
 T86  O24  C25  single    1.417  0.020  1.417
 T86  C14  C19  aromatic  1.386  0.020  1.386
 T86  C3   H1   single    0.930  0.020  1.080
 T86  C5   H2   single    0.930  0.020  1.080
 T86  C6   H3   single    0.930  0.020  1.080
 T86  N13  H4   single    0.860  0.020  1.020
 T86  C14  H5   single    0.930  0.020  1.080
 T86  C16  H6   single    0.930  0.020  1.080
 T86  C19  H7   single    0.930  0.020  1.080
 T86  C25  H8   single    0.970  0.020  1.090
 T86  C25  H9   single    0.970  0.020  1.090
 T86  C25  H10  single    0.970  0.020  1.090
 T86  O28  H11  single    0.850  0.020  0.980
 T86  N27  H12  single    0.890  0.020  1.040

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
 T86  C12  C1   C6   119.67  3.000
 T86  C12  C1   C2   122.01  3.000
 T86  C6   C1   C2   118.25  3.000
 T86  C3   C2   C1   121.29  3.000
 T86  C1   C2   CL2  120.87  3.000
 T86  C3   C2   CL2  117.81  3.000
 T86  H1   C3   C4   120.76  3.000
 T86  H1   C3   C2   120.39  3.000
 T86  C4   C3   C2   118.85  3.000
 T86  C5   C4   C3   121.39  3.000
 T86  C5   C4   CL1  119.66  3.000
 T86  C3   C4   CL1  118.95  3.000
 T86  H2   C5   C6   120.44  3.000
 T86  H2   C5   C4   120.90  3.000
 T86  C6   C5   C4   118.66  3.000
 T86  H3   C6   C5   118.87  3.000
 T86  H3   C6   C1   119.57  3.000
 T86  C5   C6   C1   121.55  3.000
 T86  H4   N13  C17  116.71  3.000
 T86  H4   N13  C12  117.27  3.000
 T86  C17  N13  C12  125.16  3.000
 T86  H5   C14  C19  118.01  3.000
 T86  H5   C14  C15  121.31  3.000
 T86  C19  C14  C15  120.67  3.000
 T86  C26  C15  C16  117.54  3.000
 T86  C26  C15  C14  123.36  3.000
 T86  C16  C15  C14  119.09  3.000
 T86  H6   C16  C17  119.75  3.000
 T86  H6   C16  C15  119.32  3.000
 T86  C17  C16  C15  120.91  3.000
 T86  C18  C17  C16  119.64  3.000
 T86  C18  C17  N13  117.99  3.000
 T86  C16  C17  N13  122.36  3.000
 T86  O24  C18  C19  124.70  3.000
 T86  C19  C18  C17  119.47  3.000
 T86  O24  C18  C17  115.84  3.000
 T86  H7   C19  C18  120.94  3.000
 T86  H7   C19  C14  118.84  3.000
 T86  C18  C19  C14  120.21  3.000
 T86  C25  O24  C18  118.99  3.000
 T86  H10  C25  H9   109.04  3.000
 T86  H10  C25  H8   108.86  3.000
 T86  H9   C25  H8   109.19  3.000
 T86  H10  C25  O24  106.30  3.000
 T86  H9   C25  O24  111.67  3.000
 T86  H8   C25  O24  111.67  3.000
 T86  H12  N27  O28  113.58  3.000
 T86  H12  N27  C26  121.36  3.000
 T86  O28  N27  C26  118.51  3.000
 T86  H11  O28  N27  105.87  3.000
 T86  O23  C12  N13  124.56  3.000
 T86  O23  C12  C1   122.02  3.000
 T86  N13  C12  C1   113.41  3.000
 T86  O29  C26  N27  123.15  3.000
 T86  N27  C26  C15  114.46  3.000
 T86  O29  C26  C15  122.38  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
 T86  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 T86  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 T86  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 T86  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 T86  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 T86  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 T86  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 T86  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 T86  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 T86  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 T86  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 T86  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 T86  CONST_13  C2   C3   C4   CL1   180.00   0.0  0
 T86  CONST_14  C6   C5   C4   CL1   180.00   0.0  0
 T86  CONST_15  C4   C3   C2   CL2   180.00   0.0  0
 T86  CONST_16  C6   C1   C2   CL2   180.00   0.0  0
 T86  CONST_17  C12  C1   C2   C3    180.00   0.0  0
 T86  CONST_18  C12  C1   C6   C5    180.00   0.0  0
 T86  CONST_19  C15  C16  C17  N13   180.00   0.0  0
 T86  CONST_20  C19  C18  C17  N13   180.00   0.0  0
 T86  CONST_21  O24  C18  C19  C14   180.00   0.0  0
 T86  CONST_22  O24  C18  C17  C16   180.00   0.0  0
 T86  CONST_23  C26  C15  C16  C17   180.00   0.0  0
 T86  CONST_24  C26  C15  C14  C19   180.00   0.0  0
 T86  CONST_25  H1   C3   C2   C1    180.00   0.0  0
 T86  CONST_26  H2   C5   C6   C1    180.00   0.0  0
 T86  CONST_27  H3   C6   C1   C2    180.00   0.0  0
 T86  CONST_28  H6   C16  C15  C14   180.00   0.0  0
 T86  CONST_29  H7   C19  C14  C15   180.00   0.0  0
 T86  CONST_30  H5   C14  C15  C16   180.00   0.0  0
 T86  CONST_31  C17  N13  C12  C1    180.00   0.0  0
 T86  CONST_35  O28  N27  C26  C15   180.00   0.0  0
 T86  CONST_36  O23  C12  N13  C17     0.00   0.0  0
 T86  CONST_38  O29  C26  N27  O28     0.00   0.0  0
 T86  Var_01    N13  C12  C1   C2   -129.74  30.0  2
 T86  Var_02    O29  C26  C15  C14   155.81  30.0  2
 T86  Var_03    H8   C25  O24  C18   -63.02  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
 T86  plan-1  CL1  0.020
 T86  plan-1  CL2  0.020
 T86  plan-1  C1   0.020
 T86  plan-1  C2   0.020
 T86  plan-1  C3   0.020
 T86  plan-1  C4   0.020
 T86  plan-1  C5   0.020
 T86  plan-1  C6   0.020
 T86  plan-1  H1   0.020
 T86  plan-1  H2   0.020
 T86  plan-1  H3   0.020
 T86  plan-1  C12  0.020
 T86  plan-2  N13  0.020
 T86  plan-2  C14  0.020
 T86  plan-2  C15  0.020
 T86  plan-2  C16  0.020
 T86  plan-2  C17  0.020
 T86  plan-2  C18  0.020
 T86  plan-2  C19  0.020
 T86  plan-2  O24  0.020
 T86  plan-2  H5   0.020
 T86  plan-2  H6   0.020
 T86  plan-2  H7   0.020
 T86  plan-2  C26  0.020
 T86  plan-3  C1   0.020
 T86  plan-3  N13  0.020
 T86  plan-3  C17  0.020
 T86  plan-3  O23  0.020
 T86  plan-3  H4   0.020
 T86  plan-3  C12  0.020
 T86  plan-4  C15  0.020
 T86  plan-4  N27  0.020
 T86  plan-4  O28  0.020
 T86  plan-4  O29  0.020
 T86  plan-4  H12  0.020
 T86  plan-4  C26  0.020

