# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:10:36 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc2[nH]cc(n2)c3ccc(Cl)cc3
#
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
 4UK  4UK  N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide  ligand  52  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4UK
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
 4UK  O1   O   O     0  -0.506  -6.7795  -2.0803   0.7580
 4UK  C7   C   CR16  0  -0.189   7.2159  -0.3019  -0.2611
 4UK  C6   C   CR6   0  -0.062   7.0552  -1.5564  -0.8306
 4UK  C1   C   CR15  0  -0.112   3.5494   2.0057   0.6837
 4UK  N1   N   NR15  0  -0.621   2.2152   2.2899   0.7735
 4UK  C5   C   CR16  0  -0.193   5.7909  -2.0605  -1.0889
 4UK  C4   C   CR16  0  -0.313   4.6782  -1.2973  -0.7721
 4UK  C3   C   CR6   0   0.054   4.8085  -0.0318  -0.1986
 4UK  C2   C   CR5   0   0.164   3.6243   0.7578   0.1253
 4UK  F1   F   F     0  -0.342  -2.5950   4.6606  -0.2193
 4UK  F    F   F     0  -0.345  -1.5546   3.4468  -1.7089
 4UK  C11  C   CR6   0  -0.048  -3.0819   2.3523  -0.2905
 4UK  C12  C   CR16  0  -0.285  -4.3942   1.9031  -0.3470
 4UK  C13  C   CR16  0  -0.276  -4.7883   0.7540   0.3197
 4UK  C14  C   CR6   0   0.147  -3.8633   0.0147   1.0471
 4UK  C16  C   CH2   0  -0.397  -4.2655  -1.2567   1.7520
 4UK  N3   N   NH1   0  -0.622  -4.5369  -2.3347   0.8282
 4UK  C17  C   C     0   0.582  -5.7650  -2.6517   0.3804
 4UK  C18  C   CH1   0  -0.374  -5.8109  -3.7646  -0.6514
 4UK  C20  C   CH3   0  -0.650  -6.8193  -4.8314  -0.2385
 4UK  C19  C   CH3   0  -0.651  -6.1661  -3.1649  -2.0123
 4UK  C15  C   CR16  0  -0.323  -2.5450   0.4539   1.0882
 4UK  C10  C   CR6   0  -0.037  -2.1457   1.6152   0.4367
 4UK  C9   C   C     0   0.489  -0.7236   2.0524   0.5862
 4UK  O    O   O     0  -0.451  -0.4079   3.1304   1.0540
 4UK  N2   N   NH1   0  -0.714   0.1786   1.1203   0.1920
 4UK  C    C   CR5   0   0.695   1.5528   1.2277   0.2787
 4UK  N    N   N     0  -0.505   2.3596   0.2858  -0.1217
 4UK  C8   C   CR16  0  -0.344   6.0958   0.4493   0.0508
 4UK  CL   CL  CL    0  -0.133   8.4541  -2.5035  -1.2214
 4UK  H1   H   HCR6  0   0.280   8.2039   0.0897  -0.0609
 4UK  H2   H   HCR5  0   0.292   4.2972   2.7053   1.0156
 4UK  H3   H   HNR5  0   0.429   1.7982   3.1331   1.1363
 4UK  H4   H   HCR6  0   0.278   5.6681  -3.0389  -1.5337
 4UK  H5   H   HCR6  0   0.260   3.6931  -1.6948  -0.9756
 4UK  H6   H   HCH1  0   0.218  -3.5067   3.8434  -1.7882
 4UK  H7   H   HCR6  0   0.274  -5.1223   2.4548  -0.9288
 4UK  H8   H   HCR6  0   0.269  -5.8205   0.4327   0.2670
 4UK  H9   H   HCH2  0   0.277  -3.4693  -1.5743   2.4255
 4UK  H10  H   HCH2  0   0.274  -5.1528  -1.0875   2.3612
 4UK  H11  H   HNH1  0   0.403  -3.7438  -2.8192   0.4407
 4UK  H12  H   HCH1  0   0.249  -4.8232  -4.2292  -0.7256
 4UK  H13  H   HCH3  0   0.226  -7.8240  -4.4141  -0.1674
 4UK  H14  H   HCH3  0   0.235  -6.8421  -5.6330  -0.9773
 4UK  H15  H   HCH3  0   0.235  -6.5665  -5.2743   0.7255
 4UK  H16  H   HCH3  0   0.235  -5.4535  -2.3968  -2.3163
 4UK  H17  H   HCH3  0   0.239  -6.1638  -3.9413  -2.7774
 4UK  H18  H   HCH3  0   0.228  -7.1598  -2.7161  -1.9915
 4UK  H19  H   HCR6  0   0.277  -1.8195  -0.1149   1.6589
 4UK  H20  H   HNH1  0   0.434  -0.1500   0.2656  -0.2342
 4UK  H22  H   HCR6  0   0.254   6.2410   1.4255   0.4959
 4UK  C21  C   CH1   0   0.497  -2.7398   3.5943  -1.0530

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
 4UK  CL   C6   single    1.734  0.020  1.734
 4UK  C6   C7   aromatic  1.387  0.020  1.387
 4UK  C6   C5   aromatic  1.385  0.020  1.385
 4UK  C7   C8   aromatic  1.384  0.020  1.384
 4UK  C5   C4   aromatic  1.386  0.020  1.386
 4UK  C8   C3   aromatic  1.397  0.020  1.397
 4UK  C4   C3   aromatic  1.395  0.020  1.395
 4UK  C3   C2   single    1.460  0.020  1.460
 4UK  C20  C18  single    1.525  0.020  1.525
 4UK  C19  C18  single    1.529  0.020  1.529
 4UK  C18  C17  single    1.518  0.020  1.518
 4UK  C2   N    aromatic  1.372  0.020  1.372
 4UK  C2   C1   aromatic  1.369  0.020  1.369
 4UK  N    C    aromatic  1.303  0.020  1.303
 4UK  C1   N1   aromatic  1.367  0.020  1.367
 4UK  C17  O1   double    1.224  0.020  1.224
 4UK  C17  N3   single    1.345  0.020  1.345
 4UK  C    N1   aromatic  1.346  0.020  1.346
 4UK  C    N2   single    1.381  0.020  1.381
 4UK  N3   C16  single    1.445  0.020  1.445
 4UK  N2   C9   single    1.356  0.020  1.356
 4UK  C16  C14  single    1.508  0.020  1.508
 4UK  C9   C10  single    1.495  0.020  1.495
 4UK  C9   O    double    1.217  0.020  1.217
 4UK  C15  C14  aromatic  1.390  0.020  1.390
 4UK  C15  C10  aromatic  1.390  0.020  1.390
 4UK  C14  C13  aromatic  1.390  0.020  1.390
 4UK  C10  C11  aromatic  1.396  0.020  1.396
 4UK  F1   C21  single    1.361  0.020  1.361
 4UK  C13  C12  aromatic  1.386  0.020  1.386
 4UK  C11  C12  aromatic  1.388  0.020  1.388
 4UK  C11  C21  single    1.497  0.020  1.497
 4UK  C21  F    single    1.363  0.020  1.363
 4UK  C7   H1   single    0.930  0.020  1.080
 4UK  C1   H2   single    0.930  0.020  1.080
 4UK  N1   H3   single    0.860  0.020  1.020
 4UK  C5   H4   single    0.930  0.020  1.080
 4UK  C4   H5   single    0.930  0.020  1.080
 4UK  C21  H6   single    0.970  0.020  1.090
 4UK  C12  H7   single    0.930  0.020  1.080
 4UK  C13  H8   single    0.930  0.020  1.080
 4UK  C16  H9   single    0.970  0.020  1.090
 4UK  C16  H10  single    0.970  0.020  1.090
 4UK  N3   H11  single    0.860  0.020  1.020
 4UK  C18  H12  single    0.970  0.020  1.090
 4UK  C20  H13  single    0.970  0.020  1.090
 4UK  C20  H14  single    0.970  0.020  1.090
 4UK  C20  H15  single    0.970  0.020  1.090
 4UK  C19  H16  single    0.970  0.020  1.090
 4UK  C19  H17  single    0.970  0.020  1.090
 4UK  C19  H18  single    0.970  0.020  1.090
 4UK  C15  H19  single    0.930  0.020  1.080
 4UK  N2   H20  single    0.860  0.020  1.020
 4UK  C8   H22  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
 4UK  H1   C7   C8   120.07  3.000
 4UK  H1   C7   C6   120.62  3.000
 4UK  C8   C7   C6   119.31  3.000
 4UK  CL   C6   C5   119.70  3.000
 4UK  C5   C6   C7   120.76  3.000
 4UK  CL   C6   C7   119.54  3.000
 4UK  H2   C1   C2   132.85  3.000
 4UK  H2   C1   N1   121.51  3.000
 4UK  C2   C1   N1   105.64  3.000
 4UK  H3   N1   C    126.07  3.000
 4UK  H3   N1   C1   126.95  3.000
 4UK  C    N1   C1   106.98  3.000
 4UK  H4   C5   C4   120.06  3.000
 4UK  H4   C5   C6   120.62  3.000
 4UK  C4   C5   C6   119.32  3.000
 4UK  H5   C4   C3   119.71  3.000
 4UK  H5   C4   C5   119.07  3.000
 4UK  C3   C4   C5   121.22  3.000
 4UK  C8   C3   C2   121.45  3.000
 4UK  C2   C3   C4   120.40  3.000
 4UK  C8   C3   C4   118.15  3.000
 4UK  N    C2   C3   121.44  3.000
 4UK  N    C2   C1   109.67  3.000
 4UK  C3   C2   C1   128.89  3.000
 4UK  C10  C11  C12  118.96  3.000
 4UK  C12  C11  C21  117.63  3.000
 4UK  C10  C11  C21  123.38  3.000
 4UK  H7   C12  C13  119.32  3.000
 4UK  H7   C12  C11  119.51  3.000
 4UK  C13  C12  C11  121.18  3.000
 4UK  H8   C13  C14  120.16  3.000
 4UK  H8   C13  C12  119.60  3.000
 4UK  C14  C13  C12  120.24  3.000
 4UK  C15  C14  C16  120.35  3.000
 4UK  C15  C14  C13  118.60  3.000
 4UK  C16  C14  C13  121.03  3.000
 4UK  H10  C16  H9   107.14  3.000
 4UK  H10  C16  N3   108.68  3.000
 4UK  H9   C16  N3   108.35  3.000
 4UK  H10  C16  C14  110.33  3.000
 4UK  H9   C16  C14  109.85  3.000
 4UK  N3   C16  C14  112.34  3.000
 4UK  H11  N3   C17  118.52  3.000
 4UK  H11  N3   C16  117.19  3.000
 4UK  C17  N3   C16  124.06  3.000
 4UK  C18  C17  N3   115.25  3.000
 4UK  N3   C17  O1   122.95  3.000
 4UK  C18  C17  O1   121.79  3.000
 4UK  H12  C18  C19  108.41  3.000
 4UK  H12  C18  C20  108.56  3.000
 4UK  C19  C18  C20  111.21  3.000
 4UK  H12  C18  C17  109.27  3.000
 4UK  C19  C18  C17  108.93  3.000
 4UK  C20  C18  C17  110.41  3.000
 4UK  H15  C20  H14  107.77  3.000
 4UK  H15  C20  H13  108.14  3.000
 4UK  H14  C20  H13  107.84  3.000
 4UK  H15  C20  C18  111.73  3.000
 4UK  H14  C20  C18  110.16  3.000
 4UK  H13  C20  C18  111.05  3.000
 4UK  H18  C19  H17  107.97  3.000
 4UK  H18  C19  H16  108.10  3.000
 4UK  H17  C19  H16  107.73  3.000
 4UK  H18  C19  C18  110.86  3.000
 4UK  H17  C19  C18  110.18  3.000
 4UK  H16  C19  C18  111.86  3.000
 4UK  H19  C15  C10  119.52  3.000
 4UK  H19  C15  C14  118.97  3.000
 4UK  C10  C15  C14  121.49  3.000
 4UK  C9   C10  C15  118.07  3.000
 4UK  C15  C10  C11  119.52  3.000
 4UK  C9   C10  C11  122.37  3.000
 4UK  N2   C9   O    123.25  3.000
 4UK  O    C9   C10  122.97  3.000
 4UK  N2   C9   C10  113.75  3.000
 4UK  H20  N2   C    114.58  3.000
 4UK  H20  N2   C9   119.21  3.000
 4UK  C    N2   C9   126.18  3.000
 4UK  N    C    N2   122.71  3.000
 4UK  N2   C    N1   125.04  3.000
 4UK  N    C    N1   112.25  3.000
 4UK  C    N    C2   105.46  3.000
 4UK  H22  C8   C3   120.50  3.000
 4UK  H22  C8   C7   118.26  3.000
 4UK  C3   C8   C7   121.24  3.000
 4UK  H6   C21  C11  111.84  3.000
 4UK  H6   C21  F    108.17  3.000
 4UK  C11  C21  F    110.74  3.000
 4UK  H6   C21  F1   107.97  3.000
 4UK  F    C21  F1   106.68  3.000
 4UK  C11  C21  F1   111.24  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
 4UK  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 4UK  CONST_02  C4   C3   C8   C7      0.00   0.0  0
 4UK  CONST_03  C2   C3   C8   C7    180.00   0.0  0
 4UK  CONST_04  C3   C8   C7   C6      0.00   0.0  0
 4UK  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 4UK  CONST_06  C8   C3   C2   C1      0.00   0.0  0
 4UK  CONST_07  C4   C3   C2   C1    180.00   0.0  0
 4UK  CONST_08  C    N    C2   C1      0.00   0.0  0
 4UK  CONST_09  N    C    N1   C1      0.00   0.0  0
 4UK  CONST_10  C3   C2   C1   N1    180.00   0.0  0
 4UK  CONST_11  N    C2   C1   N1      0.00   0.0  0
 4UK  CONST_12  C2   N    C    N1      0.00   0.0  0
 4UK  CONST_13  C8   C7   C6   C5      0.00   0.0  0
 4UK  CONST_14  C8   C3   C4   C5      0.00   0.0  0
 4UK  CONST_15  C2   C3   C4   C5    180.00   0.0  0
 4UK  CONST_16  N    C2   C3   C4      0.00   0.0  0
 4UK  CONST_17  C    N    C2   C3    180.00   0.0  0
 4UK  CONST_18  C    N1   C1   C2      0.00   0.0  0
 4UK  CONST_19  C14  C15  C10  C11     0.00   0.0  0
 4UK  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 4UK  CONST_21  C15  C14  C13  C12     0.00   0.0  0
 4UK  CONST_22  C15  C10  C11  C12     0.00   0.0  0
 4UK  CONST_23  C10  C15  C14  C13     0.00   0.0  0
 4UK  CONST_24  C10  C11  C12  C13     0.00   0.0  0
 4UK  CONST_25  C8   C3   C2   N     180.00   0.0  0
 4UK  CONST_26  N2   C    N1   C1    180.00   0.0  0
 4UK  CONST_27  CL   C6   C5   C4    180.00   0.0  0
 4UK  CONST_28  N2   C    N    C2    180.00   0.0  0
 4UK  CONST_29  C15  C10  C11  C21   180.00   0.0  0
 4UK  CONST_30  C13  C12  C11  C21   180.00   0.0  0
 4UK  CONST_31  C16  C14  C13  C12   180.00   0.0  0
 4UK  CONST_32  C9   C10  C11  C12   180.00   0.0  0
 4UK  CONST_33  C9   C10  C15  C14   180.00   0.0  0
 4UK  CONST_34  C10  C15  C14  C16   180.00   0.0  0
 4UK  CONST_35  CL   C6   C7   C8    180.00   0.0  0
 4UK  CONST_36  H4   C5   C6   C7    180.00   0.0  0
 4UK  CONST_37  H22  C8   C7   C6    180.00   0.0  0
 4UK  CONST_38  H5   C4   C5   C6    180.00   0.0  0
 4UK  CONST_39  H1   C7   C6   C5    180.00   0.0  0
 4UK  CONST_40  H2   C1   C2   C3      0.00   0.0  0
 4UK  CONST_41  H3   N1   C1   C2    180.00   0.0  0
 4UK  CONST_42  H19  C15  C10  C11   180.00   0.0  0
 4UK  CONST_43  H8   C13  C12  C11   180.00   0.0  0
 4UK  CONST_44  H7   C12  C13  C14   180.00   0.0  0
 4UK  CONST_45  C    N2   C9   C10   180.00   0.0  0
 4UK  CONST_46  C9   N2   C    N1      0.00   0.0  0
 4UK  CONST_47  N    C    N2   C9    180.00   0.0  0
 4UK  CONST_48  H20  N2   C    N1    180.00   0.0  0
 4UK  CONST_49  C    N2   C9   O       0.00   0.0  0
 4UK  CONST_50  C16  N3   C17  O1      0.00   0.0  0
 4UK  CONST_51  C18  C17  N3   C16   180.00   0.0  0
 4UK  CONST_52  H11  N3   C17  O1    180.00   0.0  0
 4UK  Var_01    C10  C11  C21  F1    -76.93  30.0  3
 4UK  Var_02    N2   C9   C10  C11  -124.89  30.0  2
 4UK  Var_03    N3   C16  C14  C13    70.95  30.0  2
 4UK  Var_04    C17  N3   C16  C14   -95.52  30.0  1
 4UK  Var_05    C20  C18  C17  O1    -52.16  30.0  1
 4UK  Var_06    H13  C20  C18  C17    61.13  30.0  3
 4UK  Var_07    H16  C19  C18  C17    57.84  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
 4UK  plan-1  C1   0.020
 4UK  plan-1  N1   0.020
 4UK  plan-1  C3   0.020
 4UK  plan-1  C2   0.020
 4UK  plan-1  N2   0.020
 4UK  plan-1  C    0.020
 4UK  plan-1  N    0.020
 4UK  plan-1  H2   0.020
 4UK  plan-1  H3   0.020
 4UK  plan-2  C7   0.020
 4UK  plan-2  C6   0.020
 4UK  plan-2  C5   0.020
 4UK  plan-2  C4   0.020
 4UK  plan-2  C3   0.020
 4UK  plan-2  C2   0.020
 4UK  plan-2  C8   0.020
 4UK  plan-2  CL   0.020
 4UK  plan-2  H1   0.020
 4UK  plan-2  H4   0.020
 4UK  plan-2  H5   0.020
 4UK  plan-2  H22  0.020
 4UK  plan-3  C11  0.020
 4UK  plan-3  C12  0.020
 4UK  plan-3  C13  0.020
 4UK  plan-3  C14  0.020
 4UK  plan-3  C16  0.020
 4UK  plan-3  C15  0.020
 4UK  plan-3  C10  0.020
 4UK  plan-3  C9   0.020
 4UK  plan-3  H7   0.020
 4UK  plan-3  H8   0.020
 4UK  plan-3  H19  0.020
 4UK  plan-3  C21  0.020
 4UK  plan-4  O1   0.020
 4UK  plan-4  C16  0.020
 4UK  plan-4  N3   0.020
 4UK  plan-4  C17  0.020
 4UK  plan-4  C18  0.020
 4UK  plan-4  H11  0.020
 4UK  plan-5  C10  0.020
 4UK  plan-5  C9   0.020
 4UK  plan-5  O    0.020
 4UK  plan-5  N2   0.020
 4UK  plan-5  C    0.020
 4UK  plan-5  H20  0.020

