# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:51:12 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c3ccccc3)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
 QPC  QPC  4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide  ligand  58  31  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QPC
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
 QPC  C1   C  CR16  0  -0.027   5.2964   0.2779  -0.6081
 QPC  N1   N  N     0  -0.456   5.0462  -1.0146  -0.4714
 QPC  C2   C  CR6   0   0.424   3.7952  -1.3346  -0.1493
 QPC  N2   N  N     0  -0.490   2.8197  -0.4715   0.0658
 QPC  C3   C  CR6   0   0.576   3.0639   0.8307  -0.0510
 QPC  C4   C  CR6   0  -0.264   4.3623   1.2837  -0.4329
 QPC  C5   C  CR6   0  -0.015   3.4693  -2.7701  -0.0194
 QPC  C6   C  CR16  0  -0.276   4.4689  -3.7358  -0.1452
 QPC  C7   C  CR16  0  -0.239   4.1631  -5.0821  -0.0208
 QPC  C8   C  CR16  0  -0.252   2.8560  -5.4816   0.2276
 QPC  C9   C  CR16  0  -0.240   1.8547  -4.5264   0.3517
 QPC  C10  C  CR16  0  -0.278   2.1584  -3.1798   0.2298
 QPC  N3   N  NH1   0  -0.787   2.0709   1.7046   0.1851
 QPC  C11  C  CR6   0   0.349   0.7384   1.4767   0.5419
 QPC  C12  C  CR16  0  -0.338  -0.1733   2.4843   0.2205
 QPC  C13  C  CR16  0  -0.283  -1.5080   2.3680   0.5669
 QPC  C14  C  CR6   0   0.120  -1.9792   1.2459   1.2415
 QPC  C15  C  CR16  0  -0.295  -1.0638   0.2517   1.5684
 QPC  C16  C  CR16  0  -0.279   0.2788   0.3569   1.2366
 QPC  C17  C  CH2   0  -0.665  -3.4384   1.1022   1.5685
 QPC  C18  C  C     0   0.550  -4.1532   0.3011   0.4906
 QPC  N4   N  NH1   0  -0.629  -5.1678   0.9400  -0.1126
 QPC  O1   O  O     0  -0.493  -3.7990  -0.8346   0.2100
 QPC  C19  C  C     0   0.556   4.6778   2.7216  -0.6205
 QPC  O2   O  O     0  -0.507   3.8314   3.5930  -0.4060
 QPC  N5   N  NH2   0  -0.820   5.9094   3.0445  -1.0294
 QPC  C20  C  CH2   0  -0.253  -5.9970   0.3717  -1.1504
 QPC  C21  C  CT    0  -0.103  -7.4069  -0.0287  -0.6877
 QPC  C22  C  CH3   0  -0.638  -7.3318  -1.1028   0.3956
 QPC  C23  C  CH3   0  -0.651  -8.1502   1.1939  -0.1483
 QPC  C24  C  CH3   0  -0.641  -8.1413  -0.5848  -1.9080
 QPC  H1   H  HCR6  0   0.261   6.3210   0.5115  -0.8750
 QPC  H2   H  HCR6  0   0.257   5.4872  -3.4286  -0.3393
 QPC  H3   H  HCR6  0   0.261   4.9469  -5.8217  -0.1176
 QPC  H4   H  HCR6  0   0.263   2.6186  -6.5331   0.3235
 QPC  H5   H  HCR6  0   0.261   0.8344  -4.8309   0.5438
 QPC  H6   H  HCR6  0   0.262   1.3744  -2.4406   0.3201
 QPC  H7   H  HNH1  0   0.431   2.3428   2.6703   0.0108
 QPC  H8   H  HCR6  0   0.265   0.1653   3.3674  -0.3084
 QPC  H9   H  HCR6  0   0.254  -2.1908   3.1670   0.3033
 QPC  H10  H  HCR6  0   0.250  -1.3968  -0.6262   2.1082
 QPC  H11  H  HCR6  0   0.272   0.9587  -0.4287   1.5236
 QPC  H12  H  HCH2  0   0.286  -3.5628   0.5604   2.5092
 QPC  H13  H  HCH2  0   0.270  -3.8943   2.0842   1.7065
 QPC  H14  H  HNH1  0   0.401  -5.3693   1.8832   0.1753
 QPC  H15  H  HNH2  0   0.419   6.6228   2.3765  -1.2584
 QPC  H16  H  HNH2  0   0.413   6.1428   4.0156  -1.1572
 QPC  H17  H  HCH2  0   0.244  -6.0812   1.1047  -1.9575
 QPC  H18  H  HCH2  0   0.247  -5.4814  -0.4976  -1.5592
 QPC  H19  H  HCH3  0   0.225  -8.3343  -1.4153   0.6949
 QPC  H20  H  HCH3  0   0.222  -6.7987  -1.9884   0.0441
 QPC  H21  H  HCH3  0   0.224  -6.8240  -0.7398   1.2908
 QPC  H22  H  HCH3  0   0.224  -8.1947   1.9965  -0.8884
 QPC  H23  H  HCH3  0   0.230  -9.1763   0.9353   0.1202
 QPC  H24  H  HCH3  0   0.223  -7.6728   1.5910   0.7500
 QPC  H25  H  HCH3  0   0.224  -8.2047   0.1545  -2.7098
 QPC  H26  H  HCH3  0   0.225  -7.6318  -1.4657  -2.3052
 QPC  H27  H  HCH3  0   0.229  -9.1597  -0.8798  -1.6492

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
 QPC  C24  C21  single    1.529  0.020  1.529
 QPC  C22  C21  single    1.527  0.020  1.527
 QPC  C21  C23  single    1.529  0.020  1.529
 QPC  C21  C20  single    1.537  0.020  1.537
 QPC  C8   C9   aromatic  1.389  0.020  1.389
 QPC  C8   C7   aromatic  1.389  0.020  1.389
 QPC  C20  N4   single    1.445  0.020  1.445
 QPC  C9   C10  aromatic  1.386  0.020  1.386
 QPC  C7   C6   aromatic  1.386  0.020  1.386
 QPC  N4   C18  single    1.342  0.020  1.342
 QPC  C10  C5   aromatic  1.396  0.020  1.396
 QPC  C6   C5   aromatic  1.396  0.020  1.396
 QPC  O1   C18  double    1.222  0.020  1.222
 QPC  C18  C17  single    1.521  0.020  1.521
 QPC  C5   C2   single    1.478  0.020  1.478
 QPC  C17  C14  single    1.502  0.020  1.502
 QPC  C2   N1   aromatic  1.331  0.020  1.331
 QPC  C2   N2   aromatic  1.320  0.020  1.320
 QPC  C15  C14  aromatic  1.390  0.020  1.390
 QPC  C15  C16  aromatic  1.387  0.020  1.387
 QPC  C14  C13  aromatic  1.391  0.020  1.391
 QPC  N1   C1   aromatic  1.324  0.020  1.324
 QPC  N2   C3   aromatic  1.330  0.020  1.330
 QPC  C16  C11  aromatic  1.396  0.020  1.396
 QPC  C13  C12  aromatic  1.384  0.020  1.384
 QPC  C11  C12  aromatic  1.396  0.020  1.396
 QPC  C11  N3   single    1.398  0.020  1.398
 QPC  C1   C4   aromatic  1.384  0.020  1.384
 QPC  C3   N3   single    1.344  0.020  1.344
 QPC  C3   C4   aromatic  1.427  0.020  1.427
 QPC  C4   C19  single    1.484  0.020  1.484
 QPC  C19  N5   single    1.337  0.020  1.337
 QPC  C19  O2   double    1.234  0.020  1.234
 QPC  C1   H1   single    0.930  0.020  1.080
 QPC  C6   H2   single    0.930  0.020  1.080
 QPC  C7   H3   single    0.930  0.020  1.080
 QPC  C8   H4   single    0.930  0.020  1.080
 QPC  C9   H5   single    0.930  0.020  1.080
 QPC  C10  H6   single    0.930  0.020  1.080
 QPC  N3   H7   single    0.860  0.020  1.020
 QPC  C12  H8   single    0.930  0.020  1.080
 QPC  C13  H9   single    0.930  0.020  1.080
 QPC  C15  H10  single    0.930  0.020  1.080
 QPC  C16  H11  single    0.930  0.020  1.080
 QPC  C17  H12  single    0.970  0.020  1.090
 QPC  C17  H13  single    0.970  0.020  1.090
 QPC  N4   H14  single    0.860  0.020  1.020
 QPC  N5   H15  single    0.860  0.020  1.020
 QPC  N5   H16  single    0.860  0.020  1.020
 QPC  C20  H17  single    0.970  0.020  1.090
 QPC  C20  H18  single    0.970  0.020  1.090
 QPC  C22  H19  single    0.970  0.020  1.090
 QPC  C22  H20  single    0.970  0.020  1.090
 QPC  C22  H21  single    0.970  0.020  1.090
 QPC  C23  H22  single    0.970  0.020  1.090
 QPC  C23  H23  single    0.970  0.020  1.090
 QPC  C23  H24  single    0.970  0.020  1.090
 QPC  C24  H25  single    0.970  0.020  1.090
 QPC  C24  H26  single    0.970  0.020  1.090
 QPC  C24  H27  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
 QPC  H1   C1   C4   120.83  3.000
 QPC  H1   C1   N1   114.48  3.000
 QPC  C4   C1   N1   124.69  3.000
 QPC  C2   N1   C1   115.94  3.000
 QPC  C5   C2   N2   117.25  3.000
 QPC  N2   C2   N1   125.23  3.000
 QPC  C5   C2   N1   117.52  3.000
 QPC  C3   N2   C2   119.35  3.000
 QPC  N3   C3   C4   120.86  3.000
 QPC  C4   C3   N2   120.09  3.000
 QPC  N3   C3   N2   119.06  3.000
 QPC  C19  C4   C3   122.33  3.000
 QPC  C19  C4   C1   123.01  3.000
 QPC  C3   C4   C1   114.66  3.000
 QPC  C10  C5   C6   119.06  3.000
 QPC  C6   C5   C2   120.42  3.000
 QPC  C10  C5   C2   120.52  3.000
 QPC  H2   C6   C7   119.99  3.000
 QPC  H2   C6   C5   119.61  3.000
 QPC  C7   C6   C5   120.40  3.000
 QPC  H3   C7   C8   120.06  3.000
 QPC  H3   C7   C6   119.74  3.000
 QPC  C8   C7   C6   120.19  3.000
 QPC  H4   C8   C9   120.13  3.000
 QPC  H4   C8   C7   120.11  3.000
 QPC  C9   C8   C7   119.76  3.000
 QPC  H5   C9   C10  119.72  3.000
 QPC  H5   C9   C8   120.13  3.000
 QPC  C10  C9   C8   120.15  3.000
 QPC  H6   C10  C9   119.87  3.000
 QPC  H6   C10  C5   119.68  3.000
 QPC  C9   C10  C5   120.44  3.000
 QPC  H7   N3   C11  116.92  3.000
 QPC  H7   N3   C3   112.92  3.000
 QPC  C11  N3   C3   130.02  3.000
 QPC  C16  C11  C12  118.59  3.000
 QPC  C12  C11  N3   116.48  3.000
 QPC  C16  C11  N3   124.87  3.000
 QPC  H8   C12  C13  119.48  3.000
 QPC  H8   C12  C11  119.76  3.000
 QPC  C13  C12  C11  120.76  3.000
 QPC  H9   C13  C14  119.95  3.000
 QPC  H9   C13  C12  119.00  3.000
 QPC  C14  C13  C12  121.05  3.000
 QPC  C17  C14  C15  121.33  3.000
 QPC  C15  C14  C13  117.88  3.000
 QPC  C17  C14  C13  120.77  3.000
 QPC  H10  C15  C16  118.57  3.000
 QPC  H10  C15  C14  119.63  3.000
 QPC  C16  C15  C14  121.79  3.000
 QPC  H11  C16  C15  119.45  3.000
 QPC  H11  C16  C11  120.64  3.000
 QPC  C15  C16  C11  119.92  3.000
 QPC  H13  C17  H12  106.84  3.000
 QPC  H13  C17  C18  111.54  3.000
 QPC  H12  C17  C18  107.18  3.000
 QPC  H13  C17  C14  110.32  3.000
 QPC  H12  C17  C14  110.21  3.000
 QPC  C18  C17  C14  110.64  3.000
 QPC  O1   C18  N4   123.93  3.000
 QPC  O1   C18  C17  121.05  3.000
 QPC  N4   C18  C17  115.02  3.000
 QPC  H14  N4   C20  117.33  3.000
 QPC  H14  N4   C18  117.96  3.000
 QPC  C20  N4   C18  124.71  3.000
 QPC  N5   C19  O2   120.97  3.000
 QPC  O2   C19  C4   121.10  3.000
 QPC  N5   C19  C4   117.93  3.000
 QPC  H16  N5   H15  116.63  3.000
 QPC  H16  N5   C19  119.02  3.000
 QPC  H15  N5   C19  124.31  3.000
 QPC  H18  C20  H17  107.11  3.000
 QPC  H18  C20  C21  109.81  3.000
 QPC  H17  C20  C21  109.04  3.000
 QPC  H18  C20  N4   108.15  3.000
 QPC  H17  C20  N4   108.10  3.000
 QPC  C21  C20  N4   114.37  3.000
 QPC  C24  C21  C23  109.81  3.000
 QPC  C23  C21  C22  109.63  3.000
 QPC  C24  C21  C22  109.51  3.000
 QPC  C23  C21  C20  110.11  3.000
 QPC  C22  C21  C20  110.59  3.000
 QPC  C24  C21  C20  107.16  3.000
 QPC  H21  C22  H20  107.86  3.000
 QPC  H21  C22  H19  107.31  3.000
 QPC  H20  C22  H19  107.72  3.000
 QPC  H21  C22  C21  111.76  3.000
 QPC  H20  C22  C21  111.48  3.000
 QPC  H19  C22  C21  110.52  3.000
 QPC  H24  C23  H23  107.14  3.000
 QPC  H24  C23  H22  107.93  3.000
 QPC  H23  C23  H22  107.59  3.000
 QPC  H24  C23  C21  111.62  3.000
 QPC  H23  C23  C21  110.75  3.000
 QPC  H22  C23  C21  111.60  3.000
 QPC  H27  C24  H26  107.66  3.000
 QPC  H27  C24  H25  107.62  3.000
 QPC  H26  C24  H25  107.81  3.000
 QPC  H27  C24  C21  110.93  3.000
 QPC  H26  C24  C21  111.07  3.000
 QPC  H25  C24  C21  111.56  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
 QPC  CONST_01  C5   C2   N1   C1    180.00   0.0  0
 QPC  CONST_02  N2   C2   N1   C1      0.00   0.0  0
 QPC  CONST_03  N2   C3   C4   C1      0.00   0.0  0
 QPC  CONST_04  C10  C5   C2   N1    180.00   0.0  0
 QPC  CONST_05  C6   C5   C2   N1      0.00   0.0  0
 QPC  CONST_06  C3   N2   C2   N1      0.00   0.0  0
 QPC  CONST_07  C3   C4   C1   N1      0.00   0.0  0
 QPC  CONST_08  C9   C10  C5   C2    180.00   0.0  0
 QPC  CONST_09  C7   C6   C5   C2    180.00   0.0  0
 QPC  CONST_10  C4   C1   N1   C2      0.00   0.0  0
 QPC  CONST_11  C4   C3   N2   C2      0.00   0.0  0
 QPC  CONST_12  C10  C5   C2   N2      0.00   0.0  0
 QPC  CONST_13  C6   C5   C2   N2    180.00   0.0  0
 QPC  CONST_14  C5   C2   N2   C3    180.00   0.0  0
 QPC  CONST_15  C8   C9   C10  C5      0.00   0.0  0
 QPC  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 QPC  CONST_17  C9   C8   C7   C6      0.00   0.0  0
 QPC  CONST_18  C9   C10  C5   C6      0.00   0.0  0
 QPC  CONST_19  C10  C9   C8   C7      0.00   0.0  0
 QPC  CONST_20  C10  C5   C6   C7      0.00   0.0  0
 QPC  CONST_21  C14  C15  C16  C11     0.00   0.0  0
 QPC  CONST_22  C14  C13  C12  C11     0.00   0.0  0
 QPC  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 QPC  CONST_24  C15  C16  C11  C12     0.00   0.0  0
 QPC  CONST_25  C16  C15  C14  C13     0.00   0.0  0
 QPC  CONST_26  C16  C11  C12  C13     0.00   0.0  0
 QPC  CONST_27  N3   C3   C4   C1    180.00   0.0  0
 QPC  CONST_28  C19  C4   C1   N1    180.00   0.0  0
 QPC  CONST_29  N3   C3   N2   C2    180.00   0.0  0
 QPC  CONST_30  C19  C4   C3   N2    180.00   0.0  0
 QPC  CONST_31  C15  C16  C11  N3    180.00   0.0  0
 QPC  CONST_32  C13  C12  C11  N3    180.00   0.0  0
 QPC  CONST_33  C17  C14  C13  C12   180.00   0.0  0
 QPC  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 QPC  CONST_35  H6   C10  C5   C2      0.00   0.0  0
 QPC  CONST_36  H2   C6   C5   C2      0.00   0.0  0
 QPC  CONST_37  H1   C1   N1   C2    180.00   0.0  0
 QPC  CONST_38  H5   C9   C10  C5    180.00   0.0  0
 QPC  CONST_39  H3   C7   C6   C5    180.00   0.0  0
 QPC  CONST_40  H4   C8   C7   C6    180.00   0.0  0
 QPC  CONST_41  H10  C15  C16  C11   180.00   0.0  0
 QPC  CONST_42  H9   C13  C12  C11   180.00   0.0  0
 QPC  CONST_43  H11  C16  C11  C12   180.00   0.0  0
 QPC  CONST_44  H8   C12  C13  C14   180.00   0.0  0
 QPC  CONST_45  H15  N5   C19  C4      0.00   0.0  0
 QPC  CONST_46  H16  N5   C19  C4    180.00   0.0  0
 QPC  CONST_47  C20  N4   C18  C17   180.00   0.0  0
 QPC  CONST_48  C20  N4   C18  O1      0.00   0.0  0
 QPC  CONST_49  H14  N4   C18  C17     0.00   0.0  0
 QPC  Var_01    C11  N3   C3   N2     -0.73  30.0  2
 QPC  Var_02    C16  C11  N3   C3     27.22  30.0  2
 QPC  Var_03    N5   C19  C4   C1      2.75  30.0  2
 QPC  Var_04    C18  C17  C14  C13    94.27  30.0  2
 QPC  Var_05    N4   C18  C17  C14  -121.40  30.0  2
 QPC  Var_06    C21  C20  N4   C18   105.42  30.0  1
 QPC  Var_07    C24  C21  C20  N4    179.15  30.0  3
 QPC  Var_08    H25  C24  C21  C20   -59.39  30.0  3
 QPC  Var_09    H19  C22  C21  C20  -177.72  30.0  3
 QPC  Var_10    H22  C23  C21  C20    56.29  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
 QPC  plan-1  C1   0.020
 QPC  plan-1  N1   0.020
 QPC  plan-1  C2   0.020
 QPC  plan-1  N2   0.020
 QPC  plan-1  C3   0.020
 QPC  plan-1  C4   0.020
 QPC  plan-1  C5   0.020
 QPC  plan-1  N3   0.020
 QPC  plan-1  C19  0.020
 QPC  plan-1  H1   0.020
 QPC  plan-2  C2   0.020
 QPC  plan-2  C5   0.020
 QPC  plan-2  C6   0.020
 QPC  plan-2  C7   0.020
 QPC  plan-2  C8   0.020
 QPC  plan-2  C9   0.020
 QPC  plan-2  C10  0.020
 QPC  plan-2  H2   0.020
 QPC  plan-2  H3   0.020
 QPC  plan-2  H4   0.020
 QPC  plan-2  H5   0.020
 QPC  plan-2  H6   0.020
 QPC  plan-3  N3   0.020
 QPC  plan-3  C11  0.020
 QPC  plan-3  C12  0.020
 QPC  plan-3  C13  0.020
 QPC  plan-3  C14  0.020
 QPC  plan-3  C15  0.020
 QPC  plan-3  C16  0.020
 QPC  plan-3  C17  0.020
 QPC  plan-3  H8   0.020
 QPC  plan-3  H9   0.020
 QPC  plan-3  H10  0.020
 QPC  plan-3  H11  0.020
 QPC  plan-4  C17  0.020
 QPC  plan-4  C18  0.020
 QPC  plan-4  N4   0.020
 QPC  plan-4  O1   0.020
 QPC  plan-4  C20  0.020
 QPC  plan-4  H14  0.020
 QPC  plan-5  C4   0.020
 QPC  plan-5  C19  0.020
 QPC  plan-5  O2   0.020
 QPC  plan-5  N5   0.020
 QPC  plan-5  H15  0.020
 QPC  plan-5  H16  0.020

