# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:06:02 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: N~2~-{[(trans-4-ethylcyclohexyl)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@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(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
 QZJ  QZJ  N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide  ligand  69  30  .  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_QZJ
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
 QZJ  C11  C  CH1   0  -0.137  -14.9843   -7.8979  -10.1946
 QZJ  C12  C  CH2   0  -0.419  -16.4450   -8.2039   -9.8660
 QZJ  C13  C  CH1   0  -0.428  -16.7708   -9.6889   -9.9119
 QZJ  C14  C  C     0   0.568  -18.2196   -9.9707   -9.5455
 QZJ  C02  C  C     0   0.763  -13.3486  -12.2156   -8.2389
 QZJ  C04  C  CH1   0  -0.211  -12.3805  -10.0060   -8.3710
 QZJ  C05  C  CH2   0  -0.439  -11.0034   -9.3523   -8.4857
 QZJ  C06  C  CH1   0  -0.233  -10.0073   -9.7275   -7.3865
 QZJ  C07  C  CH3   0  -0.663  -10.5252   -9.3906   -5.9932
 QZJ  C08  C  CH3   0  -0.651   -8.6790   -9.0253   -7.6515
 QZJ  C16  C  CH2   0  -0.266  -17.6831  -11.4511  -11.2886
 QZJ  C17  C  CH2   0  -0.472  -16.6175  -10.3525  -11.2820
 QZJ  C19  C  CH2   0  -0.130  -14.6865   -6.4016  -10.2019
 QZJ  C23  C  CH1   0   0.070  -14.1555  -14.4446   -8.4726
 QZJ  C24  C  CH2   0  -0.473  -15.0083  -14.3704   -9.7298
 QZJ  C25  C  CH2   0  -0.430  -16.0696  -15.4658   -9.7193
 QZJ  C26  C  CH1   0  -0.218  -15.4577  -16.8583   -9.5757
 QZJ  C27  C  CH2   0  -0.408  -16.5399  -17.9350   -9.5790
 QZJ  C28  C  CH3   0  -0.670  -16.0067  -19.3619   -9.5912
 QZJ  C29  C  CH2   0  -0.439  -14.5804  -16.9085   -8.3245
 QZJ  C30  C  CH2   0  -0.458  -13.5173  -15.8143   -8.3241
 QZJ  N03  N  NH1   0  -0.660  -12.2540  -11.4405   -8.3994
 QZJ  N10  N  NH1   0  -0.633  -14.0952   -8.5347   -9.2454
 QZJ  N15  N  NH1   0  -0.627  -18.6691  -10.9333  -10.3661
 QZJ  O01  O  O     0  -0.510  -14.4243  -11.7987   -7.8592
 QZJ  O18  O  O     0  -0.499  -18.8574   -9.4270   -8.6572
 QZJ  O20  O  OH1   0  -0.667  -15.4774   -5.7870  -11.1898
 QZJ  O21  O  O     0  -0.490  -13.1124  -10.0165  -10.6526
 QZJ  O22  O  O2    0  -0.498  -13.0823  -13.4898   -8.5218
 QZJ  H1   H  HCH1  0   0.263  -14.7384   -8.3014  -11.1783
 QZJ  H2   H  HCH2  0   0.233  -16.6792   -7.8073   -8.8730
 QZJ  H3   H  HCH2  0   0.244  -17.0840   -7.6725  -10.5751
 QZJ  H4   H  HCH1  0   0.293  -16.1534  -10.2207   -9.1765
 QZJ  H5   H  HCH1  0   0.268  -12.8424   -9.7102   -7.4258
 QZJ  H6   H  HCH2  0   0.245  -10.5781   -9.6069   -9.4617
 QZJ  H7   H  HCH2  0   0.244  -11.1460   -8.2672   -8.4841
 QZJ  H8   H  HCH1  0   0.223   -9.8284  -10.8070   -7.4315
 QZJ  H9   H  HCH3  0   0.232   -9.7690   -9.6113   -5.2380
 QZJ  H10  H  HCH3  0   0.216  -10.7743   -8.3296   -5.9106
 QZJ  H11  H  HCH3  0   0.230  -11.4154   -9.9632   -5.7302
 QZJ  H12  H  HCH3  0   0.228   -7.9317   -9.3025   -6.9064
 QZJ  H13  H  HCH3  0   0.226   -8.2781   -9.2817   -8.6339
 QZJ  H14  H  HCH3  0   0.215   -8.7972   -7.9399   -7.6138
 QZJ  H15  H  HCH2  0   0.252  -18.1139  -11.6140  -12.2760
 QZJ  H16  H  HCH2  0   0.232  -17.2834  -12.4091  -10.9400
 QZJ  H17  H  HCH2  0   0.258  -15.6183  -10.7443  -11.4566
 QZJ  H18  H  HCH2  0   0.243  -16.8298   -9.6262  -12.0712
 QZJ  H19  H  HCH2  0   0.211  -13.6152   -6.2636  -10.3949
 QZJ  H20  H  HCH2  0   0.193  -14.8910   -5.9892   -9.2036
 QZJ  H21  H  HCH1  0   0.229  -14.7795  -14.2438   -7.5955
 QZJ  H22  H  HCH2  0   0.224  -14.3633  -14.4903  -10.6066
 QZJ  H23  H  HCH2  0   0.242  -15.4814  -13.3891   -9.8100
 QZJ  H24  H  HCH2  0   0.213  -16.7698  -15.2936   -8.8931
 QZJ  H25  H  HCH2  0   0.234  -16.6616  -15.4084  -10.6371
 QZJ  H26  H  HCH1  0   0.206  -14.8076  -17.0269  -10.4455
 QZJ  H27  H  HCH2  0   0.208  -17.1905  -17.7925   -8.7092
 QZJ  H28  H  HCH2  0   0.218  -17.1767  -17.7873  -10.4569
 QZJ  H29  H  HCH3  0   0.229  -16.8190  -20.0821   -9.6941
 QZJ  H30  H  HCH3  0   0.215  -15.3197  -19.5180  -10.4259
 QZJ  H31  H  HCH3  0   0.221  -15.4707  -19.6080   -8.6739
 QZJ  H32  H  HCH2  0   0.212  -15.2169  -16.8052   -7.4372
 QZJ  H33  H  HCH2  0   0.241  -14.0888  -17.8800   -8.2380
 QZJ  H34  H  HCH2  0   0.224  -12.8199  -15.9812   -9.1518
 QZJ  H35  H  HCH2  0   0.242  -12.9334  -15.8553   -7.4011
 QZJ  H36  H  HNH1  0   0.398  -11.4612  -11.8348   -8.8823
 QZJ  H37  H  HNH1  0   0.397  -14.1731   -8.2524   -8.2800
 QZJ  H38  H  HNH1  0   0.396  -19.5781  -11.3538  -10.2504
 QZJ  H39  H  HOH1  0   0.459  -15.3171   -4.8400  -11.1570
 QZJ  C09  C  C     0   0.570  -13.2471   -9.5300   -9.5407

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
 QZJ  C16  C17  single  1.531  0.020  1.531
 QZJ  C16  N15  single  1.446  0.020  1.446
 QZJ  C17  C13  single  1.530  0.020  1.530
 QZJ  O20  C19  single  1.407  0.020  1.407
 QZJ  N15  C14  single  1.342  0.020  1.342
 QZJ  O21  C09  double  1.221  0.020  1.221
 QZJ  C19  C11  single  1.526  0.020  1.526
 QZJ  C11  C12  single  1.528  0.020  1.528
 QZJ  C11  N10  single  1.448  0.020  1.448
 QZJ  C25  C24  single  1.525  0.020  1.525
 QZJ  C25  C26  single  1.528  0.020  1.528
 QZJ  C24  C23  single  1.521  0.020  1.521
 QZJ  C13  C12  single  1.521  0.020  1.521
 QZJ  C13  C14  single  1.521  0.020  1.521
 QZJ  C14  O18  double  1.221  0.020  1.221
 QZJ  C26  C27  single  1.527  0.020  1.527
 QZJ  C26  C29  single  1.529  0.020  1.529
 QZJ  C27  C28  single  1.523  0.020  1.523
 QZJ  C09  N10  single  1.341  0.020  1.341
 QZJ  C09  C04  single  1.532  0.020  1.532
 QZJ  N03  C02  single  1.351  0.020  1.351
 QZJ  N03  C04  single  1.440  0.020  1.440
 QZJ  O22  C23  single  1.437  0.020  1.437
 QZJ  O22  C02  single  1.332  0.020  1.332
 QZJ  C23  C30  single  1.518  0.020  1.518
 QZJ  C05  C04  single  1.529  0.020  1.529
 QZJ  C05  C06  single  1.530  0.020  1.530
 QZJ  C02  O01  double  1.214  0.020  1.214
 QZJ  C29  C30  single  1.526  0.020  1.526
 QZJ  C08  C06  single  1.526  0.020  1.526
 QZJ  C06  C07  single  1.524  0.020  1.524
 QZJ  C11  H1   single  0.970  0.020  1.090
 QZJ  C12  H2   single  0.970  0.020  1.090
 QZJ  C12  H3   single  0.970  0.020  1.090
 QZJ  C13  H4   single  0.970  0.020  1.090
 QZJ  C04  H5   single  0.970  0.020  1.090
 QZJ  C05  H6   single  0.970  0.020  1.090
 QZJ  C05  H7   single  0.970  0.020  1.090
 QZJ  C06  H8   single  0.970  0.020  1.090
 QZJ  C07  H9   single  0.970  0.020  1.090
 QZJ  C07  H10  single  0.970  0.020  1.090
 QZJ  C07  H11  single  0.970  0.020  1.090
 QZJ  C08  H12  single  0.970  0.020  1.090
 QZJ  C08  H13  single  0.970  0.020  1.090
 QZJ  C08  H14  single  0.970  0.020  1.090
 QZJ  C16  H15  single  0.970  0.020  1.090
 QZJ  C16  H16  single  0.970  0.020  1.090
 QZJ  C17  H17  single  0.970  0.020  1.090
 QZJ  C17  H18  single  0.970  0.020  1.090
 QZJ  C19  H19  single  0.970  0.020  1.090
 QZJ  C19  H20  single  0.970  0.020  1.090
 QZJ  C23  H21  single  0.970  0.020  1.090
 QZJ  C24  H22  single  0.970  0.020  1.090
 QZJ  C24  H23  single  0.970  0.020  1.090
 QZJ  C25  H24  single  0.970  0.020  1.090
 QZJ  C25  H25  single  0.970  0.020  1.090
 QZJ  C26  H26  single  0.970  0.020  1.090
 QZJ  C27  H27  single  0.970  0.020  1.090
 QZJ  C27  H28  single  0.970  0.020  1.090
 QZJ  C28  H29  single  0.970  0.020  1.090
 QZJ  C28  H30  single  0.970  0.020  1.090
 QZJ  C28  H31  single  0.970  0.020  1.090
 QZJ  C29  H32  single  0.970  0.020  1.090
 QZJ  C29  H33  single  0.970  0.020  1.090
 QZJ  C30  H34  single  0.970  0.020  1.090
 QZJ  C30  H35  single  0.970  0.020  1.090
 QZJ  N03  H36  single  0.890  0.020  1.040
 QZJ  N10  H37  single  0.860  0.020  1.020
 QZJ  N15  H38  single  0.860  0.020  1.020
 QZJ  O20  H39  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
 QZJ  H1   C11  N10  106.86  3.000
 QZJ  H1   C11  C19  108.32  3.000
 QZJ  N10  C11  C19  108.34  3.000
 QZJ  H1   C11  C12  109.58  3.000
 QZJ  N10  C11  C12  110.97  3.000
 QZJ  C19  C11  C12  112.58  3.000
 QZJ  H3   C12  H2   106.70  3.000
 QZJ  H3   C12  C13  109.27  3.000
 QZJ  H2   C12  C13  109.60  3.000
 QZJ  H3   C12  C11  108.79  3.000
 QZJ  H2   C12  C11  109.08  3.000
 QZJ  C13  C12  C11  113.19  3.000
 QZJ  H4   C13  C17  109.48  3.000
 QZJ  H4   C13  C14  106.54  3.000
 QZJ  C17  C13  C14  103.35  3.000
 QZJ  H4   C13  C12  109.41  3.000
 QZJ  C14  C13  C12  112.19  3.000
 QZJ  C17  C13  C12  115.41  3.000
 QZJ  O18  C14  N15  126.09  3.000
 QZJ  O18  C14  C13  126.18  3.000
 QZJ  N15  C14  C13  107.73  3.000
 QZJ  O22  C02  O01  124.88  3.000
 QZJ  O01  C02  N03  123.91  3.000
 QZJ  O22  C02  N03  111.20  3.000
 QZJ  H5   C04  N03  108.89  3.000
 QZJ  H5   C04  C09  109.72  3.000
 QZJ  N03  C04  C09  110.13  3.000
 QZJ  H5   C04  C05  109.26  3.000
 QZJ  N03  C04  C05  110.20  3.000
 QZJ  C09  C04  C05  108.63  3.000
 QZJ  H7   C05  H6   106.42  3.000
 QZJ  H7   C05  C06  109.08  3.000
 QZJ  H6   C05  C06  109.30  3.000
 QZJ  H7   C05  C04  107.85  3.000
 QZJ  H6   C05  C04  108.51  3.000
 QZJ  C06  C05  C04  115.32  3.000
 QZJ  H8   C06  C08  107.72  3.000
 QZJ  H8   C06  C07  108.12  3.000
 QZJ  C08  C06  C07  110.67  3.000
 QZJ  H8   C06  C05  108.57  3.000
 QZJ  C07  C06  C05  112.41  3.000
 QZJ  C08  C06  C05  109.21  3.000
 QZJ  H11  C07  H10  107.78  3.000
 QZJ  H11  C07  H9   107.01  3.000
 QZJ  H10  C07  H9   107.57  3.000
 QZJ  H11  C07  C06  112.44  3.000
 QZJ  H10  C07  C06  111.17  3.000
 QZJ  H9   C07  C06  110.64  3.000
 QZJ  H14  C08  H13  107.71  3.000
 QZJ  H14  C08  H12  107.63  3.000
 QZJ  H13  C08  H12  107.66  3.000
 QZJ  H14  C08  C06  110.92  3.000
 QZJ  H13  C08  C06  111.59  3.000
 QZJ  H12  C08  C06  111.14  3.000
 QZJ  H16  C16  H15  107.58  3.000
 QZJ  H16  C16  N15  111.04  3.000
 QZJ  H15  C16  N15  111.23  3.000
 QZJ  H16  C16  C17  111.87  3.000
 QZJ  H15  C16  C17  112.74  3.000
 QZJ  N15  C16  C17  102.41  3.000
 QZJ  H18  C17  H17  107.57  3.000
 QZJ  H18  C17  C16  109.79  3.000
 QZJ  H17  C17  C16  112.36  3.000
 QZJ  H18  C17  C13  109.81  3.000
 QZJ  H17  C17  C13  113.09  3.000
 QZJ  C16  C17  C13  104.21  3.000
 QZJ  H20  C19  H19  107.11  3.000
 QZJ  H20  C19  O20  111.67  3.000
 QZJ  H19  C19  O20  111.75  3.000
 QZJ  H20  C19  C11  109.10  3.000
 QZJ  H19  C19  C11  108.35  3.000
 QZJ  O20  C19  C11  108.79  3.000
 QZJ  H21  C23  O22  109.34  3.000
 QZJ  H21  C23  C30  109.07  3.000
 QZJ  O22  C23  C30  106.78  3.000
 QZJ  H21  C23  C24  109.49  3.000
 QZJ  C30  C23  C24  111.13  3.000
 QZJ  O22  C23  C24  110.97  3.000
 QZJ  H23  C24  H22  107.14  3.000
 QZJ  H23  C24  C25  110.14  3.000
 QZJ  H22  C24  C25  109.67  3.000
 QZJ  H23  C24  C23  110.33  3.000
 QZJ  H22  C24  C23  109.04  3.000
 QZJ  C25  C24  C23  110.45  3.000
 QZJ  H25  C25  H24  106.16  3.000
 QZJ  H25  C25  C26  110.09  3.000
 QZJ  H24  C25  C26  109.15  3.000
 QZJ  H25  C25  C24  109.46  3.000
 QZJ  H24  C25  C24  109.68  3.000
 QZJ  C26  C25  C24  112.12  3.000
 QZJ  H26  C26  C29  107.65  3.000
 QZJ  H26  C26  C27  108.02  3.000
 QZJ  C29  C26  C27  112.67  3.000
 QZJ  H26  C26  C25  107.60  3.000
 QZJ  C29  C26  C25  109.68  3.000
 QZJ  C27  C26  C25  111.02  3.000
 QZJ  H28  C27  H27  105.89  3.000
 QZJ  H28  C27  C28  108.88  3.000
 QZJ  H27  C27  C28  109.64  3.000
 QZJ  H28  C27  C26  108.60  3.000
 QZJ  H27  C27  C26  109.12  3.000
 QZJ  C28  C27  C26  114.36  3.000
 QZJ  H31  C28  H30  107.54  3.000
 QZJ  H31  C28  H29  107.24  3.000
 QZJ  H30  C28  H29  107.58  3.000
 QZJ  H31  C28  C27  112.13  3.000
 QZJ  H30  C28  C27  111.11  3.000
 QZJ  H29  C28  C27  111.02  3.000
 QZJ  H33  C29  H32  106.31  3.000
 QZJ  H33  C29  C30  108.93  3.000
 QZJ  H32  C29  C30  109.67  3.000
 QZJ  H33  C29  C26  110.63  3.000
 QZJ  H32  C29  C26  109.02  3.000
 QZJ  C30  C29  C26  112.12  3.000
 QZJ  H35  C30  H34  107.00  3.000
 QZJ  H35  C30  C29  110.21  3.000
 QZJ  H34  C30  C29  109.52  3.000
 QZJ  H35  C30  C23  109.94  3.000
 QZJ  H34  C30  C23  109.35  3.000
 QZJ  C29  C30  C23  110.74  3.000
 QZJ  H36  N03  C04  117.89  3.000
 QZJ  H36  N03  C02  118.01  3.000
 QZJ  C04  N03  C02  119.86  3.000
 QZJ  H37  N10  C09  117.86  3.000
 QZJ  H37  N10  C11  117.18  3.000
 QZJ  C09  N10  C11  124.79  3.000
 QZJ  H38  N15  C16  122.59  3.000
 QZJ  H38  N15  C14  122.06  3.000
 QZJ  C16  N15  C14  114.74  3.000
 QZJ  H39  O20  C19  108.22  3.000
 QZJ  C23  O22  C02  118.61  3.000
 QZJ  O21  C09  N10  124.48  3.000
 QZJ  N10  C09  C04  114.86  3.000
 QZJ  O21  C09  C04  120.61  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
 QZJ  CONST_01  C16  N15  C14  C13     0.00   0.0  0
 QZJ  CONST_02  O18  C14  N15  C16   180.00   0.0  0
 QZJ  CONST_03  H38  N15  C14  C13   180.00   0.0  0
 QZJ  CONST_04  O21  C09  N10  C11     0.00   0.0  0
 QZJ  CONST_05  C04  C09  N10  C11   180.00   0.0  0
 QZJ  CONST_06  H37  N10  C09  C04     0.00   0.0  0
 QZJ  Var_01    N15  C16  C17  C13    26.46  30.0  1
 QZJ  Var_02    C17  C16  N15  C14   -18.66  30.0  1
 QZJ  Var_03    C26  C25  C24  C23   -56.56  30.0  1
 QZJ  Var_04    C26  C29  C30  C23    56.02  30.0  1
 QZJ  Var_05    N03  C02  O22  C23  -176.72  30.0  3
 QZJ  Var_06    H29  C28  C27  C26  -174.31  30.0  3
 QZJ  Var_07    O22  C02  N03  C04   169.24  30.0  2
 QZJ  Var_08    C08  C06  C05  C04   178.80  30.0  3
 QZJ  Var_09    H12  C08  C06  C05  -177.75  30.0  3
 QZJ  Var_10    H9   C07  C06  C05  -176.44  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
 QZJ  chir_01  C11  C19  C12  N10  positiv
 QZJ  chir_02  C13  C14  C12  C17  positiv
 QZJ  chir_03  C04  N03  C09  C05  positiv
 QZJ  chir_04  C23  O22  C30  C24  positiv
 QZJ  chir_05  C26  C29  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
 QZJ  plan-1  C11  0.020
 QZJ  plan-1  C04  0.020
 QZJ  plan-1  N10  0.020
 QZJ  plan-1  O21  0.020
 QZJ  plan-1  H37  0.020
 QZJ  plan-1  C09  0.020
 QZJ  plan-2  C13  0.020
 QZJ  plan-2  C14  0.020
 QZJ  plan-2  C16  0.020
 QZJ  plan-2  N15  0.020
 QZJ  plan-2  O18  0.020
 QZJ  plan-2  H38  0.020
 QZJ  plan-3  C02  0.020
 QZJ  plan-3  N03  0.020
 QZJ  plan-3  O01  0.020
 QZJ  plan-3  O22  0.020

