# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:08:21 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)O[C@H]1CC[C@@H](CC1)C(C)C)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
 QZG  QZG  N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide  ligand  72  31  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QZG
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
 QZG  C02  C  C     0   0.763  -13.2258  -12.2648   -8.1314
 QZG  C04  C  CH1   0  -0.212  -12.2856  -10.0459   -8.3138
 QZG  C05  C  CH2   0  -0.439  -10.9177   -9.3779   -8.4496
 QZG  C06  C  CH1   0  -0.233   -9.9070   -9.7281   -7.3556
 QZG  C07  C  CH3   0  -0.651   -8.5894   -9.0135   -7.6402
 QZG  C08  C  CH3   0  -0.664  -10.4160   -9.3818   -5.9613
 QZG  C09  C  C     0   0.570  -13.1682   -9.5961   -9.4817
 QZG  C11  C  CH1   0  -0.137  -14.9546   -8.0171  -10.1345
 QZG  C12  C  CH2   0  -0.420  -16.4051   -8.3610   -9.7980
 QZG  C13  C  CR15  0  -0.428  -16.6921   -9.8544   -9.8371
 QZG  C14  C  CR5   0   0.568  -18.1326  -10.1725   -9.4678
 QZG  C16  C  CH2   0  -0.267  -17.5631  -11.6410  -11.2114
 QZG  C17  C  CH2   0  -0.473  -16.5224  -10.5186  -11.2052
 QZG  C19  C  CH2   0  -0.130  -14.6985   -6.5131  -10.1500
 QZG  C23  C  CH1   0   0.071  -14.0106  -14.5070   -8.3132
 QZG  C24  C  CH2   0  -0.470  -14.9358  -14.4367   -9.5164
 QZG  C25  C  CH2   0  -0.444  -15.9742  -15.5537   -9.4725
 QZG  C26  C  CH1   0  -0.196  -15.3341  -16.9416   -9.3933
 QZG  C27  C  CH1   0  -0.210  -16.3766  -18.0710   -9.3519
 QZG  C28  C  CH3   0  -0.664  -17.3389  -18.0114  -10.5381
 QZG  C29  C  CH3   0  -0.663  -15.7215  -19.4510   -9.3039
 QZG  C30  C  CH2   0  -0.443  -14.3853  -16.9829   -8.1918
 QZG  C31  C  CH2   0  -0.458  -13.3455  -15.8674   -8.2264
 QZG  N03  N  NH1   0  -0.660  -12.1437  -11.4796   -8.3258
 QZG  N10  N  NH1   0  -0.632  -14.0438   -8.6249   -9.1868
 QZG  N15  N  NR15  0  -0.628  -18.5590  -11.1475  -10.2860
 QZG  O01  O  O     0  -0.510  -14.2963  -11.8563   -7.7285
 QZG  O18  O  O     0  -0.499  -18.7822   -9.6446   -8.5785
 QZG  O21  O  O     0  -0.491  -13.0227  -10.0824  -10.5925
 QZG  O22  O  O2    0  -0.498  -12.9537  -13.5380   -8.4127
 QZG  H1   H  HCH1  0   0.270  -12.7420   -9.7441   -7.3679
 QZG  H2   H  HCH2  0   0.244  -10.4988   -9.6389   -9.4266
 QZG  H3   H  HCH2  0   0.244  -11.0737   -8.2946   -8.4600
 QZG  H4   H  HCH1  0   0.223   -9.7159  -10.8058   -7.3905
 QZG  H5   H  HCH3  0   0.229   -7.8323   -9.2750   -6.8994
 QZG  H6   H  HCH3  0   0.226   -8.1946   -9.2747   -8.6239
 QZG  H7   H  HCH3  0   0.215   -8.7192   -7.9290   -7.6118
 QZG  H8   H  HCH3  0   0.232   -9.6512   -9.5865   -5.2103
 QZG  H9   H  HCH3  0   0.216  -10.6755   -8.3226   -5.8875
 QZG  H10  H  HCH3  0   0.230  -11.2980   -9.9608   -5.6849
 QZG  H11  H  HCH1  0   0.263  -14.7032   -8.4170  -11.1183
 QZG  H12  H  HCH2  0   0.233  -16.6462   -7.9660   -8.8061
 QZG  H13  H  HCH2  0   0.244  -17.0601   -7.8500  -10.5077
 QZG  H14  H  HCR5  0   0.293  -16.0609  -10.3665   -9.0992
 QZG  H15  H  HCH2  0   0.252  -17.9923  -11.8113  -12.1983
 QZG  H16  H  HCH2  0   0.233  -17.1412  -12.5906  -10.8664
 QZG  H17  H  HCH2  0   0.258  -15.5145  -10.8892  -11.3764
 QZG  H18  H  HCH2  0   0.244  -16.7476   -9.7992  -11.9969
 QZG  H19  H  HCH2  0   0.211  -13.6327   -6.3463  -10.3504
 QZG  H20  H  HCH2  0   0.193  -14.9081   -6.1022   -9.1520
 QZG  H21  H  HCH1  0   0.229  -14.5831  -14.3246   -7.3979
 QZG  H22  H  HCH2  0   0.223  -14.3393  -14.5263  -10.4307
 QZG  H23  H  HCH2  0   0.242  -15.4376  -13.4675   -9.5538
 QZG  H24  H  HCH2  0   0.213  -16.6336  -15.4132   -8.6071
 QZG  H25  H  HCH2  0   0.242  -16.6105  -15.4671  -10.3550
 QZG  H26  H  HCH1  0   0.200  -14.7294  -17.0825  -10.3013
 QZG  H27  H  HCH1  0   0.205  -16.9673  -17.9446   -8.4349
 QZG  H28  H  HCH3  0   0.226  -18.0219  -18.8620  -10.5203
 QZG  H29  H  HCH3  0   0.229  -17.9481  -17.1080  -10.5376
 QZG  H30  H  HCH3  0   0.212  -16.7944  -18.0448  -11.4855
 QZG  H31  H  HCH3  0   0.229  -15.1277  -19.6019   -8.4027
 QZG  H32  H  HCH3  0   0.226  -16.4760  -20.2387   -9.3299
 QZG  H33  H  HCH3  0   0.212  -15.0612  -19.5981  -10.1629
 QZG  H34  H  HCH2  0   0.213  -14.9748  -16.9105   -7.2695
 QZG  H35  H  HCH2  0   0.242  -13.8600  -17.9379   -8.1454
 QZG  H36  H  HCH2  0   0.224  -12.6923  -16.0047   -9.0946
 QZG  H37  H  HCH2  0   0.242  -12.7119  -15.9196   -7.3375
 QZG  H38  H  HNH1  0   0.398  -11.3574  -11.8716   -8.8212
 QZG  H39  H  HNH1  0   0.398  -14.1305   -8.3464   -8.2212
 QZG  H40  H  HNR5  0   0.396  -19.4594  -11.5864  -10.1722
 QZG  H41  H  HOH1  0   0.459  -15.3711   -4.9746  -11.1137
 QZG  O20  O  OH1   0  -0.667  -15.5122   -5.9252  -11.1355

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
 QZG  C16  C17  single  1.531  0.020  1.531
 QZG  C16  N15  single  1.446  0.020  1.446
 QZG  C17  C13  single  1.530  0.020  1.530
 QZG  O20  C19  single  1.407  0.020  1.407
 QZG  O21  C09  double  1.221  0.020  1.221
 QZG  C28  C27  single  1.529  0.020  1.529
 QZG  N15  C14  single  1.342  0.020  1.342
 QZG  C19  C11  single  1.526  0.020  1.526
 QZG  C11  C12  single  1.528  0.020  1.528
 QZG  C11  N10  single  1.448  0.020  1.448
 QZG  C13  C12  single  1.521  0.020  1.521
 QZG  C13  C14  single  1.521  0.020  1.521
 QZG  C24  C25  single  1.526  0.020  1.526
 QZG  C24  C23  single  1.519  0.020  1.519
 QZG  C25  C26  single  1.530  0.020  1.530
 QZG  C14  O18  double  1.221  0.020  1.221
 QZG  C09  N10  single  1.340  0.020  1.340
 QZG  C09  C04  single  1.531  0.020  1.531
 QZG  C26  C27  single  1.538  0.020  1.538
 QZG  C26  C30  single  1.531  0.020  1.531
 QZG  C27  C29  single  1.528  0.020  1.528
 QZG  O22  C23  single  1.437  0.020  1.437
 QZG  O22  C02  single  1.332  0.020  1.332
 QZG  N03  C02  single  1.351  0.020  1.351
 QZG  N03  C04  single  1.441  0.020  1.441
 QZG  C23  C31  single  1.517  0.020  1.517
 QZG  C02  O01  double  1.215  0.020  1.215
 QZG  C04  C05  single  1.528  0.020  1.528
 QZG  C05  C06  single  1.530  0.020  1.530
 QZG  C31  C30  single  1.525  0.020  1.525
 QZG  C07  C06  single  1.526  0.020  1.526
 QZG  C06  C08  single  1.524  0.020  1.524
 QZG  C04  H1   single  0.970  0.020  1.090
 QZG  C05  H2   single  0.970  0.020  1.090
 QZG  C05  H3   single  0.970  0.020  1.090
 QZG  C06  H4   single  0.970  0.020  1.090
 QZG  C07  H5   single  0.970  0.020  1.090
 QZG  C07  H6   single  0.970  0.020  1.090
 QZG  C07  H7   single  0.970  0.020  1.090
 QZG  C08  H8   single  0.970  0.020  1.090
 QZG  C08  H9   single  0.970  0.020  1.090
 QZG  C08  H10  single  0.970  0.020  1.090
 QZG  C11  H11  single  0.970  0.020  1.090
 QZG  C12  H12  single  0.970  0.020  1.090
 QZG  C12  H13  single  0.970  0.020  1.090
 QZG  C13  H14  single  0.970  0.020  1.090
 QZG  C16  H15  single  0.970  0.020  1.090
 QZG  C16  H16  single  0.970  0.020  1.090
 QZG  C17  H17  single  0.970  0.020  1.090
 QZG  C17  H18  single  0.970  0.020  1.090
 QZG  C19  H19  single  0.970  0.020  1.090
 QZG  C19  H20  single  0.970  0.020  1.090
 QZG  C23  H21  single  0.970  0.020  1.090
 QZG  C24  H22  single  0.970  0.020  1.090
 QZG  C24  H23  single  0.970  0.020  1.090
 QZG  C25  H24  single  0.970  0.020  1.090
 QZG  C25  H25  single  0.970  0.020  1.090
 QZG  C26  H26  single  0.970  0.020  1.090
 QZG  C27  H27  single  0.970  0.020  1.090
 QZG  C28  H28  single  0.970  0.020  1.090
 QZG  C28  H29  single  0.970  0.020  1.090
 QZG  C28  H30  single  0.970  0.020  1.090
 QZG  C29  H31  single  0.970  0.020  1.090
 QZG  C29  H32  single  0.970  0.020  1.090
 QZG  C29  H33  single  0.970  0.020  1.090
 QZG  C30  H34  single  0.970  0.020  1.090
 QZG  C30  H35  single  0.970  0.020  1.090
 QZG  C31  H36  single  0.970  0.020  1.090
 QZG  C31  H37  single  0.970  0.020  1.090
 QZG  N03  H38  single  0.890  0.020  1.040
 QZG  N10  H39  single  0.860  0.020  1.020
 QZG  N15  H40  single  0.860  0.020  1.020
 QZG  O20  H41  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
 QZG  O22  C02  O01  124.86  3.000
 QZG  O01  C02  N03  123.94  3.000
 QZG  O22  C02  N03  111.19  3.000
 QZG  H1   C04  N03  108.86  3.000
 QZG  H1   C04  C09  109.77  3.000
 QZG  N03  C04  C09  110.04  3.000
 QZG  H1   C04  C05  109.27  3.000
 QZG  N03  C04  C05  110.25  3.000
 QZG  C09  C04  C05  108.64  3.000
 QZG  H3   C05  H2   106.39  3.000
 QZG  H3   C05  C06  109.12  3.000
 QZG  H2   C05  C06  109.32  3.000
 QZG  H3   C05  C04  107.81  3.000
 QZG  H2   C05  C04  108.51  3.000
 QZG  C06  C05  C04  115.32  3.000
 QZG  H4   C06  C08  108.12  3.000
 QZG  H4   C06  C07  107.72  3.000
 QZG  C08  C06  C07  110.65  3.000
 QZG  H4   C06  C05  108.53  3.000
 QZG  C08  C06  C05  112.42  3.000
 QZG  C07  C06  C05  109.26  3.000
 QZG  H7   C07  H6   107.70  3.000
 QZG  H7   C07  H5   107.62  3.000
 QZG  H6   C07  H5   107.67  3.000
 QZG  H7   C07  C06  110.94  3.000
 QZG  H6   C07  C06  111.61  3.000
 QZG  H5   C07  C06  111.12  3.000
 QZG  H10  C08  H9   107.78  3.000
 QZG  H10  C08  H8   107.02  3.000
 QZG  H9   C08  H8   107.56  3.000
 QZG  H10  C08  C06  112.41  3.000
 QZG  H9   C08  C06  111.18  3.000
 QZG  H8   C08  C06  110.66  3.000
 QZG  O21  C09  N10  124.50  3.000
 QZG  N10  C09  C04  114.93  3.000
 QZG  O21  C09  C04  120.53  3.000
 QZG  H11  C11  N10  106.94  3.000
 QZG  H11  C11  C19  108.27  3.000
 QZG  N10  C11  C19  108.35  3.000
 QZG  H11  C11  C12  109.55  3.000
 QZG  N10  C11  C12  111.00  3.000
 QZG  C19  C11  C12  112.54  3.000
 QZG  H13  C12  H12  106.72  3.000
 QZG  H13  C12  C13  109.23  3.000
 QZG  H12  C12  C13  109.64  3.000
 QZG  H13  C12  C11  108.70  3.000
 QZG  H12  C12  C11  109.11  3.000
 QZG  C13  C12  C11  113.22  3.000
 QZG  H14  C13  C17  109.55  3.000
 QZG  H14  C13  C14  106.49  3.000
 QZG  C17  C13  C14  103.38  3.000
 QZG  H14  C13  C12  109.40  3.000
 QZG  C14  C13  C12  112.20  3.000
 QZG  C17  C13  C12  115.35  3.000
 QZG  O18  C14  N15  126.08  3.000
 QZG  O18  C14  C13  126.18  3.000
 QZG  N15  C14  C13  107.74  3.000
 QZG  H16  C16  H15  107.55  3.000
 QZG  H16  C16  N15  111.08  3.000
 QZG  H15  C16  N15  111.21  3.000
 QZG  H16  C16  C17  111.88  3.000
 QZG  H15  C16  C17  112.72  3.000
 QZG  N15  C16  C17  102.44  3.000
 QZG  H18  C17  H17  107.54  3.000
 QZG  H18  C17  C16  109.85  3.000
 QZG  H17  C17  C16  112.31  3.000
 QZG  H18  C17  C13  109.81  3.000
 QZG  H17  C17  C13  113.05  3.000
 QZG  C16  C17  C13  104.27  3.000
 QZG  H20  C19  H19  107.11  3.000
 QZG  H20  C19  O20  111.68  3.000
 QZG  H19  C19  O20  111.74  3.000
 QZG  H20  C19  C11  109.10  3.000
 QZG  H19  C19  C11  108.35  3.000
 QZG  O20  C19  C11  108.78  3.000
 QZG  H21  C23  O22  109.27  3.000
 QZG  H21  C23  C31  109.32  3.000
 QZG  O22  C23  C31  106.63  3.000
 QZG  H21  C23  C24  109.62  3.000
 QZG  C31  C23  C24  110.72  3.000
 QZG  O22  C23  C24  111.21  3.000
 QZG  H23  C24  H22  107.12  3.000
 QZG  H23  C24  C25  109.76  3.000
 QZG  H22  C24  C25  109.56  3.000
 QZG  H23  C24  C23  110.36  3.000
 QZG  H22  C24  C23  109.00  3.000
 QZG  C25  C24  C23  110.96  3.000
 QZG  H25  C25  H24  106.10  3.000
 QZG  H25  C25  C26  110.96  3.000
 QZG  H24  C25  C26  109.07  3.000
 QZG  H25  C25  C24  108.38  3.000
 QZG  H24  C25  C24  109.76  3.000
 QZG  C26  C25  C24  112.38  3.000
 QZG  H26  C26  C30  107.67  3.000
 QZG  H26  C26  C27  107.51  3.000
 QZG  C30  C26  C27  112.28  3.000
 QZG  H26  C26  C25  107.66  3.000
 QZG  C30  C26  C25  108.92  3.000
 QZG  C27  C26  C25  112.58  3.000
 QZG  H27  C27  C29  107.96  3.000
 QZG  H27  C27  C28  107.75  3.000
 QZG  C29  C27  C28  109.23  3.000
 QZG  H27  C27  C26  107.62  3.000
 QZG  C29  C27  C26  111.93  3.000
 QZG  C28  C27  C26  112.16  3.000
 QZG  H30  C28  H29  107.71  3.000
 QZG  H30  C28  H28  107.59  3.000
 QZG  H29  C28  H28  107.24  3.000
 QZG  H30  C28  C27  110.96  3.000
 QZG  H29  C28  C27  112.58  3.000
 QZG  H28  C28  C27  110.55  3.000
 QZG  H33  C29  H32  107.56  3.000
 QZG  H33  C29  H31  107.57  3.000
 QZG  H32  C29  H31  107.25  3.000
 QZG  H33  C29  C27  110.84  3.000
 QZG  H32  C29  C27  110.78  3.000
 QZG  H31  C29  C27  112.62  3.000
 QZG  H35  C30  H34  106.31  3.000
 QZG  H35  C30  C31  108.23  3.000
 QZG  H34  C30  C31  109.69  3.000
 QZG  H35  C30  C26  110.82  3.000
 QZG  H34  C30  C26  108.96  3.000
 QZG  C31  C30  C26  112.63  3.000
 QZG  H37  C31  H36  107.04  3.000
 QZG  H37  C31  C30  109.99  3.000
 QZG  H36  C31  C30  109.44  3.000
 QZG  H37  C31  C23  110.10  3.000
 QZG  H36  C31  C23  109.19  3.000
 QZG  C30  C31  C23  111.00  3.000
 QZG  H38  N03  C04  117.88  3.000
 QZG  H38  N03  C02  117.99  3.000
 QZG  C04  N03  C02  119.88  3.000
 QZG  H39  N10  C11  117.17  3.000
 QZG  H39  N10  C09  117.82  3.000
 QZG  C11  N10  C09  124.81  3.000
 QZG  H40  N15  C16  122.60  3.000
 QZG  H40  N15  C14  122.08  3.000
 QZG  C16  N15  C14  114.78  3.000
 QZG  C23  O22  C02  118.66  3.000
 QZG  H41  O20  C19  108.21  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
 QZG  CONST_01  C16  N15  C14  C13     0.00   0.0  0
 QZG  CONST_02  O18  C14  N15  C16   180.00   0.0  0
 QZG  CONST_03  H40  N15  C14  C13   180.00   0.0  0
 QZG  CONST_04  C11  N10  C09  C04   180.00   0.0  0
 QZG  CONST_05  O21  C09  N10  C11     0.00   0.0  0
 QZG  CONST_06  H39  N10  C09  C04     0.00   0.0  0
 QZG  Var_01    N15  C16  C17  C13    26.13  30.0  1
 QZG  Var_02    C17  C16  N15  C14   -18.39  30.0  1
 QZG  Var_03    C26  C25  C24  C23   -56.72  30.0  1
 QZG  Var_04    C26  C30  C31  C23    56.26  30.0  1
 QZG  Var_05    N03  C02  O22  C23  -177.48  30.0  3
 QZG  Var_06    H28  C28  C27  C26   176.08  30.0  3
 QZG  Var_07    H31  C29  C27  C26    62.98  30.0  3
 QZG  Var_08    O22  C02  N03  C04   168.78  30.0  2
 QZG  Var_09    C07  C06  C05  C04   178.84  30.0  3
 QZG  Var_10    H5   C07  C06  C05  -177.65  30.0  3
 QZG  Var_11    H8   C08  C06  C05  -176.57  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
 QZG  chir_01  C04  C09  N03  C05  negativ
 QZG  chir_02  C11  N10  C12  C19  negativ
 QZG  chir_03  C13  C14  C12  C17  positiv
 QZG  chir_04  C23  C24  O22  C31  positiv
 QZG  chir_05  C26  C30  C27  C25  negativ

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
 QZG  plan-1  C04  0.020
 QZG  plan-1  C09  0.020
 QZG  plan-1  C11  0.020
 QZG  plan-1  N10  0.020
 QZG  plan-1  O21  0.020
 QZG  plan-1  H39  0.020
 QZG  plan-2  C13  0.020
 QZG  plan-2  C14  0.020
 QZG  plan-2  C16  0.020
 QZG  plan-2  N15  0.020
 QZG  plan-2  O18  0.020
 QZG  plan-2  H40  0.020
 QZG  plan-3  C02  0.020
 QZG  plan-3  N03  0.020
 QZG  plan-3  O01  0.020
 QZG  plan-3  O22  0.020

