# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:37:10 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c2ccc(OC)cc2
#
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
 7F9  7F9  ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide  ligand  45  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7F9
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
 7F9  C1   C  CR16  0  -0.409   3.9766  -0.1397  -1.6648
 7F9  N1   N  NT    0  -0.529  -0.3378  -0.3489   0.1992
 7F9  O1   O  O     0  -0.466  -0.0658  -1.7504  -1.5459
 7F9  C2   C  CR6   0   0.369   4.6928  -0.6642  -0.5902
 7F9  N2   N  NH1   0  -0.633   0.5069   3.1398   0.8704
 7F9  O2   O  O2    0  -0.470  -5.8002  -1.3650   0.3682
 7F9  C3   C  CR16  0  -0.470   4.0223  -1.2859   0.4584
 7F9  C4   C  CR6   0   0.380   2.6363  -1.3746   0.4388
 7F9  O4   O  OH1   0  -0.627   6.0332  -0.6030  -0.5130
 7F9  C5   C  CR6   0  -0.206   1.9043  -0.8347  -0.6219
 7F9  O5   O  O     0  -0.490   0.2253   2.0261  -1.0706
 7F9  C6   C  CR16  0  -0.234   2.5964  -0.2421  -1.6693
 7F9  C7   C  C     0   0.519   0.4235  -1.0132  -0.7064
 7F9  C8   C  CR6   0   0.279  -1.7418  -0.5828   0.2017
 7F9  C9   C  CR16  0  -0.257  -2.2527  -1.6506   0.9331
 7F9  C10  C  CR16  0  -0.347  -3.6122  -1.8920   0.9704
 7F9  C11  C  CR6   0   0.386  -4.4934  -1.0587   0.2763
 7F9  C12  C  CR16  0  -0.383  -3.9862   0.0135  -0.4538
 7F9  C13  C  CR16  0  -0.257  -2.6152   0.2393  -0.4909
 7F9  C14  C  CH3   0  -0.438  -6.7326  -0.5630  -0.3294
 7F9  C15  C  C     0   0.575   0.2931   2.0352   0.1488
 7F9  C16  C  CH2   0  -0.260   0.7144   4.4474   0.2763
 7F9  C17  C  CH2   0  -0.471   0.1606   0.7579   0.9761
 7F9  C18  C  CH3   0  -0.702   0.7220   5.5209   1.3472
 7F9  H1   H  HCR6  0   0.272   4.4891   0.3421  -2.4886
 7F9  H2   H  HNH1  0   0.404   0.5645   3.0618   1.8738
 7F9  H3   H  HCR6  0   0.279   4.5867  -1.7072   1.2833
 7F9  H4   H  HOH1  0   0.479   2.5427  -2.2898   2.1137
 7F9  H5   H  HOH1  0   0.477   6.3977  -0.1819  -1.2997
 7F9  H6   H  HCR6  0   0.263   2.0432   0.1668  -2.5042
 7F9  H7   H  HCR6  0   0.261  -1.5763  -2.2959   1.4794
 7F9  H8   H  HCR6  0   0.266  -4.0029  -2.7273   1.5380
 7F9  H9   H  HCR6  0   0.282  -4.6360   0.6785  -1.0058
 7F9  H10  H  HCR6  0   0.263  -2.2320   1.0676  -1.0716
 7F9  H11  H  HCH3  0   0.229  -6.7207   0.4734   0.0177
 7F9  H12  H  HCH3  0   0.230  -6.5555  -0.5755  -1.4081
 7F9  H13  H  HCH3  0   0.261  -7.7140  -0.9865  -0.1312
 7F9  H14  H  HCH2  0   0.235   1.6564   4.4625  -0.2784
 7F9  H15  H  HCH2  0   0.238  -0.0809   4.6437  -0.4450
 7F9  H16  H  HCH2  0   0.298  -0.5119   0.9227   1.8186
 7F9  H17  H  HCH2  0   0.308   1.1336   0.5277   1.4124
 7F9  H18  H  HCH3  0   0.235  -0.2223   5.5428   1.8926
 7F9  H19  H  HCH3  0   0.235   1.5290   5.3647   2.0642
 7F9  H20  H  HCH3  0   0.247   0.8675   6.4992   0.8918
 7F9  O3   O  OH1   0  -0.622   1.9463  -1.9790   1.4232

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
 7F9  O4   C2   single    1.344  0.020  1.344
 7F9  C14  O2   single    1.414  0.020  1.414
 7F9  C2   C3   aromatic  1.391  0.020  1.391
 7F9  C2   C1   aromatic  1.394  0.020  1.394
 7F9  O2   C11  single    1.345  0.020  1.345
 7F9  C3   C4   aromatic  1.389  0.020  1.389
 7F9  C12  C11  aromatic  1.393  0.020  1.393
 7F9  C12  C13  aromatic  1.390  0.020  1.390
 7F9  C1   C6   aromatic  1.384  0.020  1.384
 7F9  C11  C10  aromatic  1.397  0.020  1.397
 7F9  C4   O3   single    1.346  0.020  1.346
 7F9  C4   C5   aromatic  1.397  0.020  1.397
 7F9  C13  C8   aromatic  1.385  0.020  1.385
 7F9  C6   C5   aromatic  1.388  0.020  1.388
 7F9  C10  C9   aromatic  1.381  0.020  1.381
 7F9  C5   C7   single    1.494  0.020  1.494
 7F9  C8   C9   aromatic  1.391  0.020  1.391
 7F9  C8   N1   single    1.423  0.020  1.423
 7F9  C7   N1   single    1.357  0.020  1.357
 7F9  C7   O1   double    1.220  0.020  1.220
 7F9  N1   C17  single    1.441  0.020  1.441
 7F9  O5   C15  double    1.221  0.020  1.221
 7F9  C18  C16  single    1.516  0.020  1.516
 7F9  C15  C17  single    1.528  0.020  1.528
 7F9  C15  N2   single    1.337  0.020  1.337
 7F9  C16  N2   single    1.451  0.020  1.451
 7F9  C1   H1   single    0.930  0.020  1.080
 7F9  N2   H2   single    0.860  0.020  1.020
 7F9  C3   H3   single    0.930  0.020  1.080
 7F9  O3   H4   single    0.850  0.020  0.980
 7F9  O4   H5   single    0.850  0.020  0.980
 7F9  C6   H6   single    0.930  0.020  1.080
 7F9  C9   H7   single    0.930  0.020  1.080
 7F9  C10  H8   single    0.930  0.020  1.080
 7F9  C12  H9   single    0.930  0.020  1.080
 7F9  C13  H10  single    0.930  0.020  1.080
 7F9  C14  H11  single    0.970  0.020  1.090
 7F9  C14  H12  single    0.970  0.020  1.090
 7F9  C14  H13  single    0.970  0.020  1.090
 7F9  C16  H14  single    0.970  0.020  1.090
 7F9  C16  H15  single    0.970  0.020  1.090
 7F9  C17  H16  single    0.970  0.020  1.090
 7F9  C17  H17  single    0.970  0.020  1.090
 7F9  C18  H18  single    0.970  0.020  1.090
 7F9  C18  H19  single    0.970  0.020  1.090
 7F9  C18  H20  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
 7F9  H1   C1   C6   120.15  3.000
 7F9  H1   C1   C2   120.71  3.000
 7F9  C6   C1   C2   119.15  3.000
 7F9  C17  N1   C8   117.80  3.000
 7F9  C17  N1   C7   122.80  3.000
 7F9  C8   N1   C7   118.30  3.000
 7F9  O4   C2   C3   117.24  3.000
 7F9  C3   C2   C1   120.11  3.000
 7F9  O4   C2   C1   122.65  3.000
 7F9  H2   N2   C16  117.98  3.000
 7F9  H2   N2   C15  118.85  3.000
 7F9  C16  N2   C15  123.13  3.000
 7F9  C14  O2   C11  118.54  3.000
 7F9  H3   C3   C4   120.35  3.000
 7F9  H3   C3   C2   119.73  3.000
 7F9  C4   C3   C2   119.92  3.000
 7F9  C5   C4   O3   117.41  3.000
 7F9  C5   C4   C3   120.59  3.000
 7F9  O3   C4   C3   122.01  3.000
 7F9  H5   O4   C2   110.49  3.000
 7F9  C7   C5   C6   120.16  3.000
 7F9  C7   C5   C4   121.07  3.000
 7F9  C6   C5   C4   118.46  3.000
 7F9  H6   C6   C5   119.26  3.000
 7F9  H6   C6   C1   118.98  3.000
 7F9  C5   C6   C1   121.75  3.000
 7F9  C5   C7   O1   120.58  3.000
 7F9  O1   C7   N1   122.02  3.000
 7F9  C5   C7   N1   117.38  3.000
 7F9  C13  C8   C9   119.13  3.000
 7F9  C9   C8   N1   119.29  3.000
 7F9  C13  C8   N1   121.58  3.000
 7F9  H7   C9   C10  119.80  3.000
 7F9  H7   C9   C8   119.56  3.000
 7F9  C10  C9   C8   120.64  3.000
 7F9  H8   C10  C11  119.53  3.000
 7F9  H8   C10  C9   120.27  3.000
 7F9  C11  C10  C9   120.20  3.000
 7F9  C12  C11  C10  119.33  3.000
 7F9  C10  C11  O2   116.29  3.000
 7F9  C12  C11  O2   124.38  3.000
 7F9  H9   C12  C13  118.64  3.000
 7F9  H9   C12  C11  121.48  3.000
 7F9  C13  C12  C11  119.88  3.000
 7F9  H10  C13  C12  119.21  3.000
 7F9  H10  C13  C8   119.97  3.000
 7F9  C12  C13  C8   120.81  3.000
 7F9  H13  C14  H12  108.77  3.000
 7F9  H13  C14  H11  108.74  3.000
 7F9  H12  C14  H11  108.81  3.000
 7F9  H13  C14  O2   106.52  3.000
 7F9  H12  C14  O2   111.93  3.000
 7F9  H11  C14  O2   111.95  3.000
 7F9  C17  C15  O5   121.98  3.000
 7F9  C17  C15  N2   114.36  3.000
 7F9  O5   C15  N2   123.64  3.000
 7F9  H15  C16  H14  106.87  3.000
 7F9  H15  C16  C18  110.06  3.000
 7F9  H14  C16  C18  110.13  3.000
 7F9  H15  C16  N2   109.17  3.000
 7F9  H14  C16  N2   110.08  3.000
 7F9  C18  C16  N2   110.46  3.000
 7F9  H17  C17  H16  105.83  3.000
 7F9  H17  C17  C15  108.41  3.000
 7F9  H16  C17  C15  110.21  3.000
 7F9  H17  C17  N1   111.23  3.000
 7F9  H16  C17  N1   108.62  3.000
 7F9  C15  C17  N1   112.35  3.000
 7F9  H20  C18  H19  107.74  3.000
 7F9  H20  C18  H18  107.86  3.000
 7F9  H19  C18  H18  108.35  3.000
 7F9  H20  C18  C16  109.96  3.000
 7F9  H19  C18  C16  111.50  3.000
 7F9  H18  C18  C16  111.29  3.000
 7F9  H4   O3   C4   110.59  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
 7F9  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 7F9  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 7F9  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 7F9  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 7F9  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 7F9  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 7F9  CONST_07  C11  C12  C13  C8     0.00   0.0  0
 7F9  CONST_08  C11  C10  C9   C8     0.00   0.0  0
 7F9  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 7F9  CONST_10  C12  C13  C8   C9     0.00   0.0  0
 7F9  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 7F9  CONST_12  C13  C8   C9   C10    0.00   0.0  0
 7F9  CONST_13  C7   C5   C6   C1   180.00   0.0  0
 7F9  CONST_14  C12  C13  C8   N1   180.00   0.0  0
 7F9  CONST_15  C10  C9   C8   N1   180.00   0.0  0
 7F9  CONST_16  O3   C4   C3   C2   180.00   0.0  0
 7F9  CONST_17  C13  C12  C11  O2   180.00   0.0  0
 7F9  CONST_18  C9   C10  C11  O2   180.00   0.0  0
 7F9  CONST_19  C7   C5   C4   C3   180.00   0.0  0
 7F9  CONST_20  C6   C5   C4   O3   180.00   0.0  0
 7F9  CONST_21  O4   C2   C3   C4   180.00   0.0  0
 7F9  CONST_22  C6   C1   C2   O4   180.00   0.0  0
 7F9  CONST_23  H3   C3   C2   C1   180.00   0.0  0
 7F9  CONST_24  H6   C6   C1   C2   180.00   0.0  0
 7F9  CONST_25  H1   C1   C2   C3   180.00   0.0  0
 7F9  CONST_26  H9   C12  C13  C8   180.00   0.0  0
 7F9  CONST_27  H8   C10  C9   C8   180.00   0.0  0
 7F9  CONST_28  H10  C13  C8   C9   180.00   0.0  0
 7F9  CONST_29  H7   C9   C10  C11  180.00   0.0  0
 7F9  CONST_30  C8   N1   C7   C5   180.00   0.0  0
 7F9  CONST_35  C8   N1   C7   O1     0.00   0.0  0
 7F9  CONST_38  C16  N2   C15  O5     0.00   0.0  0
 7F9  CONST_39  C17  C15  N2   C16  180.00   0.0  0
 7F9  CONST_40  H2   N2   C15  O5   180.00   0.0  0
 7F9  Var_01    C4   C5   C7   N1    69.94  30.0  2
 7F9  Var_02    C15  C17  N1   C8   -93.26  30.0  3
 7F9  Var_03    H11  C14  O2   C11  -61.93  30.0  3
 7F9  Var_04    O5   C15  C17  N1   -12.96  30.0  1
 7F9  Var_05    C18  C16  N2   C15  171.56  30.0  1
 7F9  Var_06    H18  C18  C16  N2   -59.94  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
 7F9  plan-1  C1   0.020
 7F9  plan-1  C2   0.020
 7F9  plan-1  C3   0.020
 7F9  plan-1  C4   0.020
 7F9  plan-1  O4   0.020
 7F9  plan-1  C5   0.020
 7F9  plan-1  C6   0.020
 7F9  plan-1  C7   0.020
 7F9  plan-1  H1   0.020
 7F9  plan-1  H3   0.020
 7F9  plan-1  H6   0.020
 7F9  plan-1  O3   0.020
 7F9  plan-2  N1   0.020
 7F9  plan-2  O2   0.020
 7F9  plan-2  C8   0.020
 7F9  plan-2  C9   0.020
 7F9  plan-2  C10  0.020
 7F9  plan-2  C11  0.020
 7F9  plan-2  C12  0.020
 7F9  plan-2  C13  0.020
 7F9  plan-2  H7   0.020
 7F9  plan-2  H8   0.020
 7F9  plan-2  H9   0.020
 7F9  plan-2  H10  0.020
 7F9  plan-3  N1   0.020
 7F9  plan-3  O1   0.020
 7F9  plan-3  C5   0.020
 7F9  plan-3  C7   0.020
 7F9  plan-3  C8   0.020
 7F9  plan-3  C17  0.020
 7F9  plan-4  N2   0.020
 7F9  plan-4  O5   0.020
 7F9  plan-4  C15  0.020
 7F9  plan-4  C16  0.020
 7F9  plan-4  C17  0.020
 7F9  plan-4  H2   0.020

