# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:34:51 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
#
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
 F1W  F1W  4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide  ligand  66  32  .  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_F1W
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
 F1W  O1   O  O     0  -0.466    5.1389   1.3564   0.7557
 F1W  C18  C  C     0   0.560    5.2778   0.2484   0.2715
 F1W  C19  C  CH2   0  -0.596    6.6271  -0.4225   0.1291
 F1W  C20  C  CH2   0  -0.415    7.7972   0.5489   0.1299
 F1W  C21  C  CH2   0  -0.444    9.1334  -0.1823   0.0701
 F1W  C22  C  CH2   0  -0.252   10.3026   0.7925   0.0548
 F1W  N3   N  NT    0  -0.408   11.6015   0.1547  -0.0673
 F1W  C24  C  CH3   0  -0.519   12.6257   1.1324  -0.3660
 F1W  C23  C  CH3   0  -0.527   11.9563  -0.6068   1.1117
 F1W  N2   N  NH1   0  -0.749    4.2432  -0.5198  -0.1663
 F1W  C13  C  CR6   0   0.378    2.8702  -0.2778  -0.1141
 F1W  C14  C  CR16  0  -0.354    2.0323  -1.3046  -0.5542
 F1W  C15  C  CR16  0  -0.275    0.6575  -1.1528  -0.5471
 F1W  C17  C  CR16  0  -0.325    2.2916   0.9092   0.3443
 F1W  C16  C  CR16  0  -0.233    0.9134   1.0470   0.3602
 F1W  C12  C  CR6   0   0.306    0.0872   0.0269  -0.0893
 F1W  N1   N  NH1   0  -0.724   -1.3202   0.1370  -0.0275
 F1W  C11  C  C     0   0.400   -2.0665   1.0584  -0.6607
 F1W  S    S  S1    0  -0.324   -1.4275   2.2178  -1.6583
 F1W  N    N  NH1   0  -0.723   -3.4086   0.8913  -0.3995
 F1W  C10  C  C     0   0.561   -4.4775   1.6781  -0.7887
 F1W  O    O  O     0  -0.406   -4.3649   2.7615  -1.3098
 F1W  C    C  CR6   0  -0.077   -5.8110   1.0876  -0.4858
 F1W  C5   C  CR16  0  -0.276   -6.0374  -0.2820  -0.3467
 F1W  C4   C  CR16  0  -0.294   -7.3115  -0.7599  -0.0983
 F1W  C3   C  CR6   0   0.203   -8.4069   0.0987   0.0247
 F1W  C6   C  CT    0  -0.176   -9.7888  -0.4729   0.3137
 F1W  C9   C  CH3   0  -0.633  -10.1648  -1.4763  -0.7854
 F1W  C8   C  CH3   0  -0.630   -9.7569  -1.1850   1.6729
 F1W  C7   C  CH3   0  -0.667  -10.8655   0.6112   0.3602
 F1W  C2   C  CR16  0  -0.324   -8.1677   1.4638  -0.1219
 F1W  C1   C  CR16  0  -0.234   -6.8963   1.9510  -0.3800
 F1W  H1   H  HCH2  0   0.279    6.7279  -1.1255   0.9641
 F1W  H2   H  HCH2  0   0.262    6.6465  -1.0343  -0.7771
 F1W  H3   H  HCH2  0   0.227    7.7098   1.2302  -0.7216
 F1W  H4   H  HCH2  0   0.228    7.7628   1.1695   1.0284
 F1W  H5   H  HCH2  0   0.224    9.2027  -0.8565   0.9286
 F1W  H6   H  HCH2  0   0.219    9.1802  -0.8107  -0.8249
 F1W  H7   H  HCH2  0   0.224   10.1795   1.4612  -0.8026
 F1W  H8   H  HCH2  0   0.182   10.2534   1.4349   0.9533
 F1W  H10  H  HCH3  0   0.188   12.7453   1.8937   0.4220
 F1W  H11  H  HCH3  0   0.231   13.5897   0.6381  -0.4955
 F1W  H12  H  HCH3  0   0.231   12.3892   1.6528  -1.2954
 F1W  H13  H  HCH3  0   0.188   11.9904   0.0068   2.0270
 F1W  H14  H  HCH3  0   0.235   11.2512  -1.4195   1.2820
 F1W  H15  H  HCH3  0   0.233   12.9416  -1.0555   0.9787
 F1W  H16  H  HNH1  0   0.417    4.4983  -1.4167  -0.5516
 F1W  H17  H  HCR6  0   0.275    2.4590  -2.2337  -0.9125
 F1W  H18  H  HCR6  0   0.273    0.0294  -1.9607  -0.9004
 F1W  H19  H  HCR6  0   0.283    2.8999   1.7241   0.6985
 F1W  H20  H  HCR6  0   0.269    0.4826   1.9658   0.7327
 F1W  H21  H  HNH1  0   0.419   -1.7919  -0.6028   0.4743
 F1W  H22  H  HNH1  0   0.427   -3.6495   0.1027   0.1850
 F1W  H23  H  HCR6  0   0.263   -5.2358  -1.0021  -0.4583
 F1W  H24  H  HCR6  0   0.257   -7.4467  -1.8300  -0.0056
 F1W  H25  H  HCH3  0   0.230   -9.4609  -2.3071  -0.8473
 F1W  H26  H  HCH3  0   0.231  -11.1518  -1.8977  -0.5857
 F1W  H27  H  HCH3  0   0.232  -10.2001  -0.9925  -1.7631
 F1W  H28  H  HCH3  0   0.231   -9.4982  -0.4899   2.4738
 F1W  H29  H  HCH3  0   0.231  -10.7384  -1.6060   1.9006
 F1W  H30  H  HCH3  0   0.230   -9.0352  -2.0029   1.6918
 F1W  H31  H  HCH3  0   0.232  -10.9497   1.1439  -0.5887
 F1W  H32  H  HCH3  0   0.241  -11.8346   0.1545   0.5648
 F1W  H33  H  HCH3  0   0.232  -10.6779   1.3443   1.1468
 F1W  H34  H  HCR6  0   0.260   -8.9759   2.1763  -0.0392
 F1W  H35  H  HCR6  0   0.262   -6.7510   3.0175  -0.4901

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
 F1W  C23  N3   single    1.448  0.020  1.448
 F1W  N3   C24  single    1.447  0.020  1.447
 F1W  N3   C22  single    1.452  0.020  1.452
 F1W  C22  C21  single    1.522  0.020  1.522
 F1W  C21  C20  single    1.524  0.020  1.524
 F1W  O1   C18  double    1.217  0.020  1.217
 F1W  C20  C19  single    1.521  0.020  1.521
 F1W  C9   C6   single    1.535  0.020  1.535
 F1W  O    C10  double    1.207  0.020  1.207
 F1W  C17  C16  aromatic  1.385  0.020  1.385
 F1W  C17  C13  aromatic  1.398  0.020  1.398
 F1W  C16  C12  aromatic  1.388  0.020  1.388
 F1W  C5   C4   aromatic  1.383  0.020  1.383
 F1W  C5   C    aromatic  1.395  0.020  1.395
 F1W  C4   C3   aromatic  1.397  0.020  1.397
 F1W  C18  C19  single    1.514  0.020  1.514
 F1W  C18  N2   single    1.361  0.020  1.361
 F1W  C10  C    single    1.489  0.020  1.489
 F1W  C10  N    single    1.383  0.020  1.383
 F1W  C    C1   aromatic  1.391  0.020  1.391
 F1W  C13  N2   single    1.395  0.020  1.395
 F1W  C13  C14  aromatic  1.396  0.020  1.396
 F1W  N1   C12  single    1.413  0.020  1.413
 F1W  N1   C11  single    1.344  0.020  1.344
 F1W  C3   C6   single    1.523  0.020  1.523
 F1W  C3   C2   aromatic  1.394  0.020  1.394
 F1W  C12  C15  aromatic  1.388  0.020  1.388
 F1W  C6   C8   single    1.535  0.020  1.535
 F1W  C6   C7   single    1.529  0.020  1.529
 F1W  N    C11  single    1.377  0.020  1.377
 F1W  C1   C2   aromatic  1.386  0.020  1.386
 F1W  C11  S    double    1.658  0.020  1.658
 F1W  C14  C15  aromatic  1.383  0.020  1.383
 F1W  C19  H1   single    0.970  0.020  1.090
 F1W  C19  H2   single    0.970  0.020  1.090
 F1W  C20  H3   single    0.970  0.020  1.090
 F1W  C20  H4   single    0.970  0.020  1.090
 F1W  C21  H5   single    0.970  0.020  1.090
 F1W  C21  H6   single    0.970  0.020  1.090
 F1W  C22  H7   single    0.970  0.020  1.090
 F1W  C22  H8   single    0.970  0.020  1.090
 F1W  C24  H10  single    0.970  0.020  1.090
 F1W  C24  H11  single    0.970  0.020  1.090
 F1W  C24  H12  single    0.970  0.020  1.090
 F1W  C23  H13  single    0.970  0.020  1.090
 F1W  C23  H14  single    0.970  0.020  1.090
 F1W  C23  H15  single    0.970  0.020  1.090
 F1W  N2   H16  single    0.860  0.020  1.020
 F1W  C14  H17  single    0.930  0.020  1.080
 F1W  C15  H18  single    0.930  0.020  1.080
 F1W  C17  H19  single    0.930  0.020  1.080
 F1W  C16  H20  single    0.930  0.020  1.080
 F1W  N1   H21  single    0.860  0.020  1.020
 F1W  N    H22  single    0.860  0.020  1.020
 F1W  C5   H23  single    0.930  0.020  1.080
 F1W  C4   H24  single    0.930  0.020  1.080
 F1W  C9   H25  single    0.970  0.020  1.090
 F1W  C9   H26  single    0.970  0.020  1.090
 F1W  C9   H27  single    0.970  0.020  1.090
 F1W  C8   H28  single    0.970  0.020  1.090
 F1W  C8   H29  single    0.970  0.020  1.090
 F1W  C8   H30  single    0.970  0.020  1.090
 F1W  C7   H31  single    0.970  0.020  1.090
 F1W  C7   H32  single    0.970  0.020  1.090
 F1W  C7   H33  single    0.970  0.020  1.090
 F1W  C2   H34  single    0.930  0.020  1.080
 F1W  C1   H35  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
 F1W  N2   C18  C19  113.40  3.000
 F1W  N2   C18  O1   123.71  3.000
 F1W  C19  C18  O1   122.87  3.000
 F1W  H2   C19  H1   105.71  3.000
 F1W  H2   C19  C20  110.13  3.000
 F1W  H1   C19  C20  109.79  3.000
 F1W  H2   C19  C18  109.98  3.000
 F1W  H1   C19  C18  107.13  3.000
 F1W  C20  C19  C18  113.75  3.000
 F1W  H4   C20  H3   106.49  3.000
 F1W  H4   C20  C21  109.41  3.000
 F1W  H3   C20  C21  109.77  3.000
 F1W  H4   C20  C19  109.82  3.000
 F1W  H3   C20  C19  109.63  3.000
 F1W  C21  C20  C19  111.59  3.000
 F1W  H6   C21  H5   106.57  3.000
 F1W  H6   C21  C22  109.06  3.000
 F1W  H5   C21  C22  110.73  3.000
 F1W  H6   C21  C20  110.18  3.000
 F1W  H5   C21  C20  108.69  3.000
 F1W  C22  C21  C20  111.50  3.000
 F1W  H8   C22  H7   106.06  3.000
 F1W  H8   C22  N3   111.30  3.000
 F1W  H7   C22  N3   107.65  3.000
 F1W  H8   C22  C21  109.25  3.000
 F1W  H7   C22  C21  108.22  3.000
 F1W  N3   C22  C21  113.99  3.000
 F1W  C23  N3   C24  110.49  3.000
 F1W  C24  N3   C22  110.71  3.000
 F1W  C23  N3   C22  112.44  3.000
 F1W  H12  C24  H11  107.85  3.000
 F1W  H12  C24  H10  107.64  3.000
 F1W  H11  C24  H10  107.58  3.000
 F1W  H12  C24  N3   110.16  3.000
 F1W  H11  C24  N3   110.10  3.000
 F1W  H10  C24  N3   113.32  3.000
 F1W  H15  C23  H14  107.27  3.000
 F1W  H15  C23  H13  107.60  3.000
 F1W  H14  C23  H13  107.79  3.000
 F1W  H15  C23  N3   109.78  3.000
 F1W  H14  C23  N3   111.17  3.000
 F1W  H13  C23  N3   113.01  3.000
 F1W  H16  N2   C13  114.66  3.000
 F1W  H16  N2   C18  115.62  3.000
 F1W  C13  N2   C18  129.66  3.000
 F1W  C17  C13  C14  118.65  3.000
 F1W  C14  C13  N2   116.82  3.000
 F1W  C17  C13  N2   124.53  3.000
 F1W  H17  C14  C15  119.16  3.000
 F1W  H17  C14  C13  119.90  3.000
 F1W  C15  C14  C13  120.94  3.000
 F1W  H18  C15  C12  120.23  3.000
 F1W  H18  C15  C14  119.54  3.000
 F1W  C12  C15  C14  120.22  3.000
 F1W  H19  C17  C16  118.88  3.000
 F1W  H19  C17  C13  121.11  3.000
 F1W  C16  C17  C13  120.00  3.000
 F1W  H20  C16  C12  119.95  3.000
 F1W  H20  C16  C17  119.01  3.000
 F1W  C12  C16  C17  121.04  3.000
 F1W  N1   C12  C16  121.44  3.000
 F1W  N1   C12  C15  119.34  3.000
 F1W  C16  C12  C15  119.14  3.000
 F1W  H21  N1   C11  118.46  3.000
 F1W  H21  N1   C12  115.44  3.000
 F1W  C11  N1   C12  125.85  3.000
 F1W  N    C11  S    125.07  3.000
 F1W  S    C11  N1   123.30  3.000
 F1W  N    C11  N1   111.62  3.000
 F1W  H22  N    C10  114.98  3.000
 F1W  H22  N    C11  115.89  3.000
 F1W  C10  N    C11  129.10  3.000
 F1W  C    C10  O    121.80  3.000
 F1W  C    C10  N    114.15  3.000
 F1W  O    C10  N    124.03  3.000
 F1W  C1   C    C5   118.37  3.000
 F1W  C1   C    C10  117.90  3.000
 F1W  C5   C    C10  123.69  3.000
 F1W  H23  C5   C4   118.06  3.000
 F1W  H23  C5   C    121.48  3.000
 F1W  C4   C5   C    120.44  3.000
 F1W  H24  C4   C3   120.13  3.000
 F1W  H24  C4   C5   118.16  3.000
 F1W  C3   C4   C5   121.71  3.000
 F1W  C2   C3   C6   122.90  3.000
 F1W  C2   C3   C4   117.26  3.000
 F1W  C6   C3   C4   119.83  3.000
 F1W  C7   C6   C8   108.47  3.000
 F1W  C7   C6   C9   108.23  3.000
 F1W  C8   C6   C9   109.63  3.000
 F1W  C7   C6   C3   112.25  3.000
 F1W  C8   C6   C3   108.86  3.000
 F1W  C9   C6   C3   109.37  3.000
 F1W  H27  C9   H26  107.80  3.000
 F1W  H27  C9   H25  107.92  3.000
 F1W  H26  C9   H25  107.45  3.000
 F1W  H27  C9   C6   111.07  3.000
 F1W  H26  C9   C6   110.05  3.000
 F1W  H25  C9   C6   112.36  3.000
 F1W  H30  C8   H29  107.58  3.000
 F1W  H30  C8   H28  107.93  3.000
 F1W  H29  C8   H28  107.79  3.000
 F1W  H30  C8   C6   112.14  3.000
 F1W  H29  C8   C6   110.17  3.000
 F1W  H28  C8   C6   111.05  3.000
 F1W  H33  C7   H32  107.38  3.000
 F1W  H33  C7   H31  108.18  3.000
 F1W  H32  C7   H31  107.39  3.000
 F1W  H33  C7   C6   112.17  3.000
 F1W  H32  C7   C6   109.55  3.000
 F1W  H31  C7   C6   111.96  3.000
 F1W  H34  C2   C1   117.94  3.000
 F1W  H34  C2   C3   120.63  3.000
 F1W  C1   C2   C3   121.43  3.000
 F1W  H35  C1   C2   119.26  3.000
 F1W  H35  C1   C    119.96  3.000
 F1W  C2   C1   C    120.78  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
 F1W  CONST_01  C12  C16  C17  C13     0.00   0.0  0
 F1W  CONST_02  C12  C15  C14  C13     0.00   0.0  0
 F1W  CONST_03  C16  C17  C13  C14     0.00   0.0  0
 F1W  CONST_04  C16  C12  C15  C14     0.00   0.0  0
 F1W  CONST_05  C17  C16  C12  C15     0.00   0.0  0
 F1W  CONST_06  C17  C13  C14  C15     0.00   0.0  0
 F1W  CONST_07  C3   C4   C5   C       0.00   0.0  0
 F1W  CONST_08  C3   C2   C1   C       0.00   0.0  0
 F1W  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 F1W  CONST_10  C2   C1   C    C5      0.00   0.0  0
 F1W  CONST_11  C1   C    C5   C4      0.00   0.0  0
 F1W  CONST_12  C1   C2   C3   C4      0.00   0.0  0
 F1W  CONST_13  C16  C17  C13  N2    180.00   0.0  0
 F1W  CONST_14  C15  C14  C13  N2    180.00   0.0  0
 F1W  CONST_15  N1   C12  C15  C14   180.00   0.0  0
 F1W  CONST_16  N1   C12  C16  C17   180.00   0.0  0
 F1W  CONST_17  C4   C5   C    C10   180.00   0.0  0
 F1W  CONST_18  C2   C1   C    C10   180.00   0.0  0
 F1W  CONST_19  C6   C3   C4   C5    180.00   0.0  0
 F1W  CONST_20  C1   C2   C3   C6    180.00   0.0  0
 F1W  CONST_21  H20  C16  C17  C13   180.00   0.0  0
 F1W  CONST_22  H18  C15  C14  C13   180.00   0.0  0
 F1W  CONST_23  H19  C17  C13  C14   180.00   0.0  0
 F1W  CONST_24  H17  C14  C13  C17   180.00   0.0  0
 F1W  CONST_25  H24  C4   C5   C     180.00   0.0  0
 F1W  CONST_26  H34  C2   C1   C     180.00   0.0  0
 F1W  CONST_27  H35  C1   C    C5    180.00   0.0  0
 F1W  CONST_28  H23  C5   C4   C3    180.00   0.0  0
 F1W  CONST_29  C17  C13  N2   C18     0.00   0.0  0
 F1W  CONST_30  C14  C13  N2   C18   180.00   0.0  0
 F1W  CONST_33  H16  N2   C13  C14     0.00   0.0  0
 F1W  CONST_35  C13  N2   C18  O1      0.00   0.0  0
 F1W  CONST_36  C13  N2   C18  C19   180.00   0.0  0
 F1W  CONST_37  C    C10  N    C11   180.00   0.0  0
 F1W  CONST_38  N    C11  N1   C12   180.00   0.0  0
 F1W  CONST_39  S    C11  N1   C12     0.00   0.0  0
 F1W  CONST_40  H22  N    C10  C       0.00   0.0  0
 F1W  CONST_41  O    C10  N    C11     0.00   0.0  0
 F1W  CONST_42  C10  N    C11  N1    180.00   0.0  0
 F1W  CONST_43  C10  N    C11  S       0.00   0.0  0
 F1W  Var_01    C5   C    C10  N     -25.00  30.0  2
 F1W  Var_02    C9   C6   C3   C4    -57.67  30.0  2
 F1W  Var_03    H25  C9   C6   C3     59.96  30.0  3
 F1W  Var_04    H28  C8   C6   C3     60.79  30.0  3
 F1W  Var_05    H31  C7   C6   C3     60.73  30.0  3
 F1W  Var_06    C20  C19  C18  O1    -22.09  30.0  3
 F1W  Var_07    C21  C20  C19  C18   176.52  30.0  2
 F1W  Var_08    C22  C21  C20  C19   179.34  30.0  1
 F1W  Var_09    N3   C22  C21  C20  -177.17  30.0  2
 F1W  Var_10    C23  N3   C22  C21   -68.32  30.0  1
 F1W  Var_11    H13  C23  N3   C22   -59.18  30.0  3
 F1W  Var_12    H10  C24  N3   C22    61.76  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
 F1W  plan-1  N2   0.020
 F1W  plan-1  C13  0.020
 F1W  plan-1  C14  0.020
 F1W  plan-1  C15  0.020
 F1W  plan-1  C17  0.020
 F1W  plan-1  C16  0.020
 F1W  plan-1  C12  0.020
 F1W  plan-1  N1   0.020
 F1W  plan-1  H17  0.020
 F1W  plan-1  H18  0.020
 F1W  plan-1  H19  0.020
 F1W  plan-1  H20  0.020
 F1W  plan-2  C10  0.020
 F1W  plan-2  C    0.020
 F1W  plan-2  C5   0.020
 F1W  plan-2  C4   0.020
 F1W  plan-2  C3   0.020
 F1W  plan-2  C6   0.020
 F1W  plan-2  C2   0.020
 F1W  plan-2  C1   0.020
 F1W  plan-2  H23  0.020
 F1W  plan-2  H24  0.020
 F1W  plan-2  H34  0.020
 F1W  plan-2  H35  0.020
 F1W  plan-3  O1   0.020
 F1W  plan-3  C18  0.020
 F1W  plan-3  C19  0.020
 F1W  plan-3  N2   0.020
 F1W  plan-3  C13  0.020
 F1W  plan-3  H16  0.020
 F1W  plan-4  C12  0.020
 F1W  plan-4  N1   0.020
 F1W  plan-4  C11  0.020
 F1W  plan-4  S    0.020
 F1W  plan-4  N    0.020
 F1W  plan-4  C10  0.020
 F1W  plan-4  O    0.020
 F1W  plan-4  C    0.020
 F1W  plan-4  H21  0.020
 F1W  plan-4  H22  0.020

