# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:15:53 2021
#   Inital geometry file: a 142 line input string
#   Ligand name: N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
#
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
 QZ7  QZ7  N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide  ligand  63  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QZ7
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
 QZ7  C02  C  CT    0   0.763  60.7673  -16.8740   -9.4948
 QZ7  C04  C  CH2   0  -0.574  60.1254  -15.5160   -9.6568
 QZ7  C05  C  CH2   0  -0.495  61.1814  -14.4162   -9.7241
 QZ7  C06  C  CH1   0   0.062  62.1022  -14.4775   -8.5113
 QZ7  C10  C  CH1   0  -0.210  63.8579  -10.0318   -8.4863
 QZ7  C11  C  CH2   0  -0.441  65.2311   -9.3777   -8.6373
 QZ7  C12  C  CH1   0  -0.234  66.2596   -9.7633   -7.5719
 QZ7  C13  C  CH3   0  -0.664  65.7844   -9.4364   -6.1610
 QZ7  C14  C  CH3   0  -0.650  67.5805   -9.0606   -7.8706
 QZ7  C15  C  C     0   0.570  62.9531   -9.5419   -9.6206
 QZ7  C17  C  CH1   0  -0.137  61.1846   -7.9119  -10.1908
 QZ7  C18  C  CH2   0  -0.421  59.7336   -8.2100   -9.8158
 QZ7  C19  C  CR15  0  -0.427  59.3997   -9.6934   -9.8435
 QZ7  C20  C  CR5   0   0.569  57.9611   -9.9671   -9.4345
 QZ7  C22  C  CH2   0  -0.265  58.4487  -11.4674  -11.1736
 QZ7  C23  C  CH2   0  -0.471  59.5123  -10.3682  -11.2120
 QZ7  C25  C  CH2   0  -0.129  61.4929   -6.4175  -10.1934
 QZ7  C29  C  CH2   0  -0.481  62.7626  -15.8416   -8.3856
 QZ7  C30  C  CH2   0  -0.574  61.7106  -16.9447   -8.3162
 QZ7  F01  F  F     0  -0.353  59.8005  -17.8383   -9.3793
 QZ7  F03  F  F     0  -0.357  61.4516  -17.1920  -10.6448
 QZ7  N09  N  NH1   0  -0.661  63.9813  -11.4665   -8.5367
 QZ7  N16  N  NH1   0  -0.633  62.1003   -8.5655   -9.2792
 QZ7  N21  N  NR15  0  -0.627  57.4854  -10.9340  -10.2359
 QZ7  O07  O  O2    0  -0.495  63.1617  -13.5214   -8.6272
 QZ7  O24  O  O     0  -0.498  57.3499   -9.4151   -8.5329
 QZ7  O27  O  O     0  -0.490  63.0621  -10.0028  -10.7462
 QZ7  H1   H  HCH2  0   0.260  59.4661  -15.3491   -8.8009
 QZ7  H2   H  HCH2  0   0.276  59.4991  -15.5004  -10.5514
 QZ7  H3   H  HCH2  0   0.246  61.7760  -14.5147  -10.6363
 QZ7  H4   H  HCH2  0   0.259  60.6818  -13.4477   -9.7714
 QZ7  H5   H  HCH1  0   0.240  61.5238  -14.2752   -7.6041
 QZ7  H6   H  HCH1  0   0.270  63.4280   -9.7472   -7.5225
 QZ7  H7   H  HCH2  0   0.245  65.6264   -9.6221   -9.6285
 QZ7  H8   H  HCH2  0   0.245  65.0882   -8.2928   -8.6201
 QZ7  H9   H  HCH1  0   0.223  66.4358  -10.8427   -7.6313
 QZ7  H10  H  HCH3  0   0.233  66.5616   -9.6640   -5.4298
 QZ7  H11  H  HCH3  0   0.217  65.5398   -8.3755   -6.0638
 QZ7  H12  H  HCH3  0   0.231  64.9005  -10.0085   -5.8763
 QZ7  H13  H  HCH3  0   0.229  68.3481   -9.3431   -7.1485
 QZ7  H14  H  HCH3  0   0.226  67.9536   -9.3109   -8.8654
 QZ7  H15  H  HCH3  0   0.215  67.4644   -7.9754   -7.8224
 QZ7  H16  H  HCH1  0   0.263  61.3932   -8.3075  -11.1863
 QZ7  H17  H  HCH2  0   0.233  59.5293   -7.8072   -8.8189
 QZ7  H18  H  HCH2  0   0.244  59.0771   -7.6793  -10.5094
 QZ7  H19  H  HCR5  0   0.292  60.0352  -10.2236   -9.1225
 QZ7  H20  H  HCH2  0   0.253  57.9937  -11.6489  -12.1467
 QZ7  H21  H  HCH2  0   0.230  58.8589  -12.4182  -10.8173
 QZ7  H22  H  HCH2  0   0.258  60.5064  -10.7605  -11.4141
 QZ7  H23  H  HCH2  0   0.244  59.2745   -9.6490  -12.0003
 QZ7  H24  H  HCH2  0   0.211  62.5573   -6.2842  -10.4241
 QZ7  H25  H  HCH2  0   0.193  61.3284   -6.0160   -9.1833
 QZ7  H26  H  HCH2  0   0.245  63.4301  -16.0081   -9.2351
 QZ7  H27  H  HCH2  0   0.263  63.3782  -15.8768   -7.4852
 QZ7  H28  H  HCH2  0   0.258  61.1189  -16.8370   -7.4032
 QZ7  H29  H  HCH2  0   0.277  62.1875  -17.9262   -8.2766
 QZ7  H30  H  HNH1  0   0.401  64.7750  -11.8615   -9.0167
 QZ7  H31  H  HNH1  0   0.398  62.0470   -8.3048   -8.3061
 QZ7  H32  H  HNR5  0   0.396  56.5832  -11.3580  -10.0846
 QZ7  H33  H  HOH1  0   0.459  60.8425   -4.8415  -11.1108
 QZ7  C08  C  C     0   0.767  62.8983  -12.2448   -8.3395
 QZ7  O26  O  OH1   0  -0.667  60.6703   -5.7865  -11.1442
 QZ7  O28  O  O     0  -0.508  61.8305  -11.8352   -7.9318

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
 QZ7  C22  C23  single  1.530  0.020  1.530
 QZ7  C22  N21  single  1.446  0.020  1.446
 QZ7  C23  C19  single  1.530  0.020  1.530
 QZ7  O26  C25  single  1.407  0.020  1.407
 QZ7  O27  C15  double  1.221  0.020  1.221
 QZ7  F03  C02  single  1.375  0.020  1.375
 QZ7  N21  C20  single  1.343  0.020  1.343
 QZ7  C25  C17  single  1.526  0.020  1.526
 QZ7  C17  C18  single  1.528  0.020  1.528
 QZ7  C17  N16  single  1.448  0.020  1.448
 QZ7  C04  C05  single  1.526  0.020  1.526
 QZ7  C04  C02  single  1.511  0.020  1.511
 QZ7  C19  C18  single  1.521  0.020  1.521
 QZ7  C19  C20  single  1.520  0.020  1.520
 QZ7  C15  N16  single  1.341  0.020  1.341
 QZ7  C15  C10  single  1.531  0.020  1.531
 QZ7  C05  C06  single  1.524  0.020  1.524
 QZ7  C02  F01  single  1.370  0.020  1.370
 QZ7  C02  C30  single  1.511  0.020  1.511
 QZ7  C20  O24  double  1.221  0.020  1.221
 QZ7  N09  C10  single  1.441  0.020  1.441
 QZ7  N09  C08  single  1.348  0.020  1.348
 QZ7  C11  C10  single  1.528  0.020  1.528
 QZ7  C11  C12  single  1.530  0.020  1.530
 QZ7  O07  C08  single  1.335  0.020  1.335
 QZ7  O07  C06  single  1.432  0.020  1.432
 QZ7  C08  O28  double  1.214  0.020  1.214
 QZ7  C06  C29  single  1.521  0.020  1.521
 QZ7  C30  C29  single  1.526  0.020  1.526
 QZ7  C14  C12  single  1.526  0.020  1.526
 QZ7  C12  C13  single  1.524  0.020  1.524
 QZ7  C04  H1   single  0.970  0.020  1.090
 QZ7  C04  H2   single  0.970  0.020  1.090
 QZ7  C05  H3   single  0.970  0.020  1.090
 QZ7  C05  H4   single  0.970  0.020  1.090
 QZ7  C06  H5   single  0.970  0.020  1.090
 QZ7  C10  H6   single  0.970  0.020  1.090
 QZ7  C11  H7   single  0.970  0.020  1.090
 QZ7  C11  H8   single  0.970  0.020  1.090
 QZ7  C12  H9   single  0.970  0.020  1.090
 QZ7  C13  H10  single  0.970  0.020  1.090
 QZ7  C13  H11  single  0.970  0.020  1.090
 QZ7  C13  H12  single  0.970  0.020  1.090
 QZ7  C14  H13  single  0.970  0.020  1.090
 QZ7  C14  H14  single  0.970  0.020  1.090
 QZ7  C14  H15  single  0.970  0.020  1.090
 QZ7  C17  H16  single  0.970  0.020  1.090
 QZ7  C18  H17  single  0.970  0.020  1.090
 QZ7  C18  H18  single  0.970  0.020  1.090
 QZ7  C19  H19  single  0.970  0.020  1.090
 QZ7  C22  H20  single  0.970  0.020  1.090
 QZ7  C22  H21  single  0.970  0.020  1.090
 QZ7  C23  H22  single  0.970  0.020  1.090
 QZ7  C23  H23  single  0.970  0.020  1.090
 QZ7  C25  H24  single  0.970  0.020  1.090
 QZ7  C25  H25  single  0.970  0.020  1.090
 QZ7  C29  H26  single  0.970  0.020  1.090
 QZ7  C29  H27  single  0.970  0.020  1.090
 QZ7  C30  H28  single  0.970  0.020  1.090
 QZ7  C30  H29  single  0.970  0.020  1.090
 QZ7  N09  H30  single  0.890  0.020  1.040
 QZ7  N16  H31  single  0.860  0.020  1.020
 QZ7  N21  H32  single  0.860  0.020  1.020
 QZ7  O26  H33  single  0.850  0.020  0.980

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
 QZ7  F03  C02  F01  105.00  3.000
 QZ7  F01  C02  C30  109.98  3.000
 QZ7  F03  C02  C30  109.31  3.000
 QZ7  C30  C02  C04  113.01  3.000
 QZ7  F01  C02  C04  109.99  3.000
 QZ7  F03  C02  C04  109.24  3.000
 QZ7  H2   C04  H1   107.05  3.000
 QZ7  H2   C04  C05  110.50  3.000
 QZ7  H1   C04  C05  109.99  3.000
 QZ7  H2   C04  C02  110.14  3.000
 QZ7  H1   C04  C02  108.04  3.000
 QZ7  C05  C04  C02  111.01  3.000
 QZ7  H4   C05  H3   107.03  3.000
 QZ7  H4   C05  C06  110.30  3.000
 QZ7  H3   C05  C06  109.38  3.000
 QZ7  H4   C05  C04  108.96  3.000
 QZ7  H3   C05  C04  110.38  3.000
 QZ7  C06  C05  C04  110.73  3.000
 QZ7  H5   C06  O07  109.55  3.000
 QZ7  H5   C06  C29  109.07  3.000
 QZ7  O07  C06  C29  106.52  3.000
 QZ7  H5   C06  C05  109.44  3.000
 QZ7  C29  C06  C05  111.36  3.000
 QZ7  O07  C06  C05  110.84  3.000
 QZ7  H6   C10  N09  108.89  3.000
 QZ7  H6   C10  C15  109.72  3.000
 QZ7  N09  C10  C15  110.07  3.000
 QZ7  H6   C10  C11  109.21  3.000
 QZ7  N09  C10  C11  110.23  3.000
 QZ7  C15  C10  C11  108.71  3.000
 QZ7  H8   C11  H7   106.43  3.000
 QZ7  H8   C11  C12  109.06  3.000
 QZ7  H7   C11  C12  109.35  3.000
 QZ7  H8   C11  C10  107.78  3.000
 QZ7  H7   C11  C10  108.56  3.000
 QZ7  C12  C11  C10  115.29  3.000
 QZ7  H9   C12  C14  107.70  3.000
 QZ7  H9   C12  C13  108.16  3.000
 QZ7  C14  C12  C13  110.64  3.000
 QZ7  H9   C12  C11  108.59  3.000
 QZ7  C13  C12  C11  112.39  3.000
 QZ7  C14  C12  C11  109.24  3.000
 QZ7  H12  C13  H11  107.73  3.000
 QZ7  H12  C13  H10  107.03  3.000
 QZ7  H11  C13  H10  107.59  3.000
 QZ7  H12  C13  C12  112.45  3.000
 QZ7  H11  C13  C12  111.12  3.000
 QZ7  H10  C13  C12  110.70  3.000
 QZ7  H15  C14  H14  107.72  3.000
 QZ7  H15  C14  H13  107.62  3.000
 QZ7  H14  C14  H13  107.66  3.000
 QZ7  H15  C14  C12  110.91  3.000
 QZ7  H14  C14  C12  111.64  3.000
 QZ7  H13  C14  C12  111.11  3.000
 QZ7  O27  C15  N16  124.50  3.000
 QZ7  N16  C15  C10  114.85  3.000
 QZ7  O27  C15  C10  120.61  3.000
 QZ7  H16  C17  N16  106.84  3.000
 QZ7  H16  C17  C25  108.36  3.000
 QZ7  N16  C17  C25  108.38  3.000
 QZ7  H16  C17  C18  109.55  3.000
 QZ7  N16  C17  C18  110.97  3.000
 QZ7  C25  C17  C18  112.54  3.000
 QZ7  H18  C18  H17  106.70  3.000
 QZ7  H18  C18  C19  109.29  3.000
 QZ7  H17  C18  C19  109.55  3.000
 QZ7  H18  C18  C17  108.67  3.000
 QZ7  H17  C18  C17  109.21  3.000
 QZ7  C19  C18  C17  113.22  3.000
 QZ7  H19  C19  C23  109.39  3.000
 QZ7  H19  C19  C20  106.51  3.000
 QZ7  C23  C19  C20  103.35  3.000
 QZ7  H19  C19  C18  109.40  3.000
 QZ7  C20  C19  C18  112.23  3.000
 QZ7  C23  C19  C18  115.49  3.000
 QZ7  O24  C20  N21  126.07  3.000
 QZ7  O24  C20  C19  126.21  3.000
 QZ7  N21  C20  C19  107.71  3.000
 QZ7  H21  C22  H20  107.60  3.000
 QZ7  H21  C22  N21  111.02  3.000
 QZ7  H20  C22  N21  111.25  3.000
 QZ7  H21  C22  C23  111.81  3.000
 QZ7  H20  C22  C23  112.80  3.000
 QZ7  N21  C22  C23  102.38  3.000
 QZ7  H23  C23  H22  107.59  3.000
 QZ7  H23  C23  C22  109.84  3.000
 QZ7  H22  C23  C22  112.39  3.000
 QZ7  H23  C23  C19  109.81  3.000
 QZ7  H22  C23  C19  113.12  3.000
 QZ7  C22  C23  C19  104.08  3.000
 QZ7  H25  C25  H24  107.10  3.000
 QZ7  H25  C25  O26  111.70  3.000
 QZ7  H24  C25  O26  111.76  3.000
 QZ7  H25  C25  C17  109.02  3.000
 QZ7  H24  C25  C17  108.38  3.000
 QZ7  O26  C25  C17  108.80  3.000
 QZ7  H27  C29  H26  106.97  3.000
 QZ7  H27  C29  C30  109.15  3.000
 QZ7  H26  C29  C30  110.25  3.000
 QZ7  H27  C29  C06  110.01  3.000
 QZ7  H26  C29  C06  109.73  3.000
 QZ7  C30  C29  C06  110.66  3.000
 QZ7  H29  C30  H28  107.13  3.000
 QZ7  H29  C30  C29  110.51  3.000
 QZ7  H28  C30  C29  109.87  3.000
 QZ7  H29  C30  C02  110.06  3.000
 QZ7  H28  C30  C02  108.00  3.000
 QZ7  C29  C30  C02  111.16  3.000
 QZ7  H30  N09  C10  118.30  3.000
 QZ7  H30  N09  C08  118.41  3.000
 QZ7  C10  N09  C08  120.06  3.000
 QZ7  H31  N16  C17  117.21  3.000
 QZ7  H31  N16  C15  117.87  3.000
 QZ7  C17  N16  C15  124.80  3.000
 QZ7  H32  N21  C22  122.56  3.000
 QZ7  H32  N21  C20  122.02  3.000
 QZ7  C22  N21  C20  114.62  3.000
 QZ7  C08  O07  C06  118.37  3.000
 QZ7  O28  C08  O07  124.64  3.000
 QZ7  O28  C08  N09  124.11  3.000
 QZ7  O07  C08  N09  111.23  3.000
 QZ7  H33  O26  C25  108.23  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
 QZ7  CONST_01  C22  N21  C20  C19     0.00   0.0  0
 QZ7  CONST_02  O24  C20  N21  C22   180.00   0.0  0
 QZ7  CONST_03  H32  N21  C20  C19   180.00   0.0  0
 QZ7  CONST_04  C17  N16  C15  C10   180.00   0.0  0
 QZ7  CONST_05  O27  C15  N16  C17     0.00   0.0  0
 QZ7  CONST_06  H31  N16  C15  C10     0.00   0.0  0
 QZ7  Var_01    C06  C05  C04  C02   -54.66  30.0  1
 QZ7  Var_02    C06  C29  C30  C02    54.65  30.0  1
 QZ7  Var_03    C29  C30  C02  C04   -54.14  30.0  1
 QZ7  Var_04    C30  C02  C04  C05    54.10  30.0  1
 QZ7  Var_05    N21  C22  C23  C19    27.06  30.0  1
 QZ7  Var_06    C23  C22  N21  C20   -19.36  30.0  1
 QZ7  Var_07    N09  C08  O07  C06  -178.06  30.0  3
 QZ7  Var_08    O07  C08  N09  C10   170.33  30.0  2
 QZ7  Var_09    C14  C12  C11  C10   178.77  30.0  3
 QZ7  Var_10    H13  C14  C12  C11  -177.93  30.0  3
 QZ7  Var_11    H10  C13  C12  C11  -176.45  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QZ7  chir_01  C06  C05  O07  C29  positiv
 QZ7  chir_02  C10  N09  C15  C11  positiv
 QZ7  chir_03  C17  N16  C18  C25  negativ
 QZ7  chir_04  C19  C20  C18  C23  positiv

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
 QZ7  plan-1  C10  0.020
 QZ7  plan-1  C15  0.020
 QZ7  plan-1  C17  0.020
 QZ7  plan-1  N16  0.020
 QZ7  plan-1  O27  0.020
 QZ7  plan-1  H31  0.020
 QZ7  plan-2  C19  0.020
 QZ7  plan-2  C20  0.020
 QZ7  plan-2  C22  0.020
 QZ7  plan-2  N21  0.020
 QZ7  plan-2  O24  0.020
 QZ7  plan-2  H32  0.020
 QZ7  plan-3  N09  0.020
 QZ7  plan-3  O07  0.020
 QZ7  plan-3  C08  0.020
 QZ7  plan-3  O28  0.020

