# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:31:46 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OC3CCC(F)(F)CC3
#
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
 QZ4  QZ4  '4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate'  ligand  70  33  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QZ4
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
 QZ4  C10  C  CH1   0  -0.208  64.7215   -9.9796   -9.6902
 QZ4  C11  C  CH2   0  -0.451  65.9960   -9.3213  -10.2193
 QZ4  C12  C  CH1   0  -0.225  67.1946   -9.3605   -9.2692
 QZ4  C13  C  CH2   0  -0.413  68.3712   -8.6215   -9.9111
 QZ4  C14  C  CH2   0  -0.433  69.5969   -8.5836   -9.0050
 QZ4  C15  C  CH2   0  -0.429  69.2579   -7.9797   -7.6470
 QZ4  C16  C  CH2   0  -0.427  68.1040   -8.7285   -6.9911
 QZ4  C17  C  CH2   0  -0.432  66.8754   -8.7732   -7.8949
 QZ4  C18  C  C     0   0.575  63.5958   -9.7891  -10.7104
 QZ4  C02  C  CT    0   0.762  62.7674  -16.8654   -7.0329
 QZ4  C04  C  CH2   0  -0.574  62.8010  -16.8327   -8.5433
 QZ4  C05  C  CH2   0  -0.479  63.7399  -15.7401   -9.0490
 QZ4  C06  C  CH1   0   0.056  63.3550  -14.3922   -8.4582
 QZ4  C20  C  CH1   0  -0.133  61.6198   -8.4035  -11.2444
 QZ4  C21  C  CH2   0  -0.427  60.3609   -8.4321  -10.3762
 QZ4  C22  C  CR15  0  -0.421  60.1808   -9.7550   -9.6501
 QZ4  C23  C  CR5   0   0.569  58.9182   -9.8131   -8.8054
 QZ4  C25  C  CH2   0  -0.263  59.2613  -11.9672   -9.6681
 QZ4  C26  C  CH2   0  -0.466  60.0606  -10.9953  -10.5343
 QZ4  C28  C  CH2   0  -0.127  61.8532   -7.0454  -11.8978
 QZ4  C32  C  CH2   0  -0.486  63.3740  -14.4364   -6.9354
 QZ4  C33  C  CH2   0  -0.571  62.4347  -15.5249   -6.4210
 QZ4  F03  F  F     0  -0.353  61.8716  -17.8103   -6.6046
 QZ4  N09  N  NH1   0  -0.665  64.9497  -11.3800   -9.4485
 QZ4  N19  N  NH1   0  -0.635  62.7874   -8.7476  -10.4588
 QZ4  N24  N  NR15  0  -0.630  58.4440  -11.0683   -8.8792
 QZ4  O07  O  O2    0  -0.497  64.2991  -13.4406   -8.9604
 QZ4  O27  O  O     0  -0.499  58.4330   -8.8971   -8.1598
 QZ4  O30  O  O     0  -0.491  63.4971  -10.5201  -11.6823
 QZ4  O31  O  O     0  -0.496  62.9056  -11.7160   -8.5328
 QZ4  H1   H  HCH1  0   0.268  64.4363   -9.4995   -8.7503
 QZ4  H2   H  HCH2  0   0.248  66.2689   -9.7895  -11.1713
 QZ4  H3   H  HCH2  0   0.245  65.7615   -8.2772  -10.4475
 QZ4  H4   H  HCH1  0   0.215  67.5023  -10.4046   -9.1242
 QZ4  H5   H  HCH2  0   0.227  68.6209   -9.0906  -10.8673
 QZ4  H6   H  HCH2  0   0.207  68.0616   -7.5952  -10.1420
 QZ4  H7   H  HCH2  0   0.209  69.9789   -9.6012   -8.8653
 QZ4  H8   H  HCH2  0   0.226  70.3976   -8.0157   -9.4850
 QZ4  H9   H  HCH2  0   0.226  70.1354   -7.9889   -6.9957
 QZ4  H10  H  HCH2  0   0.207  68.9777   -6.9286   -7.7779
 QZ4  H11  H  HCH2  0   0.227  67.8438   -8.2660   -6.0359
 QZ4  H12  H  HCH2  0   0.209  68.4204   -9.7519   -6.7626
 QZ4  H13  H  HCH2  0   0.209  66.4767   -7.7586   -8.0212
 QZ4  H14  H  HCH2  0   0.232  66.0926   -9.3570   -7.4033
 QZ4  H15  H  HCH2  0   0.257  61.7852  -16.6443   -8.9019
 QZ4  H16  H  HCH2  0   0.277  63.1035  -17.8069   -8.9326
 QZ4  H18  H  HCH2  0   0.245  64.7729  -15.9774   -8.7805
 QZ4  H19  H  HCH1  0   0.238  62.3503  -14.1217   -8.8017
 QZ4  H20  H  HCH1  0   0.262  61.5353   -9.1567  -12.0301
 QZ4  H21  H  HCH2  0   0.232  60.4028   -7.6165   -9.6469
 QZ4  H22  H  HCH2  0   0.246  59.4947   -8.2400  -11.0131
 QZ4  H23  H  HCR5  0   0.289  61.0124   -9.9061   -8.9503
 QZ4  H24  H  HCH2  0   0.248  58.6456  -12.6513  -10.2507
 QZ4  H25  H  HCH2  0   0.233  59.9245  -12.5607   -9.0312
 QZ4  H26  H  HCH2  0   0.262  61.0217  -11.4072  -10.8317
 QZ4  H27  H  HCH2  0   0.238  59.4988  -10.7512  -11.4402
 QZ4  H28  H  HCH2  0   0.209  62.7810   -7.0964  -12.4821
 QZ4  H29  H  HCH2  0   0.191  62.0082   -6.2936  -11.1109
 QZ4  H30  H  HCH2  0   0.243  64.3950  -14.6217   -6.5900
 QZ4  H31  H  HCH2  0   0.264  63.0636  -13.4774   -6.5203
 QZ4  H32  H  HCH2  0   0.276  62.4811  -15.5861   -5.3318
 QZ4  H33  H  HCH2  0   0.255  61.4026  -15.2797   -6.6860
 QZ4  H34  H  HNH1  0   0.399  65.7101  -11.8315   -9.9323
 QZ4  H35  H  HNH1  0   0.395  62.9225   -8.2424   -9.5964
 QZ4  H36  H  HNR5  0   0.394  57.6812  -11.3889   -8.3032
 QZ4  C08  C  C     0   0.768  63.9590  -12.1487   -8.9506
 QZ4  O29  O  OH1   0  -0.668  60.7448   -6.7330  -12.7057
 QZ4  H17  H  HCH2  0   0.263  63.6901  -15.7023  -10.1384
 QZ4  F01  F  F     0  -0.356  63.9874  -17.2910   -6.5622
 QZ4  H37  H  HOH1  0   0.459  60.8748   -5.8521  -13.0674

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
 QZ4  C26  C25  single  1.528  0.020  1.528
 QZ4  C26  C22  single  1.528  0.020  1.528
 QZ4  O29  C28  single  1.407  0.020  1.407
 QZ4  C25  N24  single  1.449  0.020  1.449
 QZ4  O30  C18  double  1.220  0.020  1.220
 QZ4  C28  C20  single  1.525  0.020  1.525
 QZ4  C20  C21  single  1.530  0.020  1.530
 QZ4  C20  N19  single  1.449  0.020  1.449
 QZ4  C18  N19  single  1.342  0.020  1.342
 QZ4  C18  C10  single  1.531  0.020  1.531
 QZ4  N24  C23  single  1.344  0.020  1.344
 QZ4  C22  C21  single  1.520  0.020  1.520
 QZ4  C22  C23  single  1.520  0.020  1.520
 QZ4  C11  C10  single  1.529  0.020  1.529
 QZ4  C11  C12  single  1.530  0.020  1.530
 QZ4  C23  O27  double  1.221  0.020  1.221
 QZ4  N09  C10  single  1.439  0.020  1.439
 QZ4  N09  C08  single  1.349  0.020  1.349
 QZ4  C13  C12  single  1.531  0.020  1.531
 QZ4  C13  C14  single  1.525  0.020  1.525
 QZ4  C12  C17  single  1.528  0.020  1.528
 QZ4  O07  C08  single  1.336  0.020  1.336
 QZ4  O07  C06  single  1.431  0.020  1.431
 QZ4  C08  O31  double  1.213  0.020  1.213
 QZ4  C14  C15  single  1.524  0.020  1.524
 QZ4  C05  C06  single  1.521  0.020  1.521
 QZ4  C05  C04  single  1.527  0.020  1.527
 QZ4  C06  C32  single  1.524  0.020  1.524
 QZ4  C17  C16  single  1.526  0.020  1.526
 QZ4  C15  C16  single  1.524  0.020  1.524
 QZ4  C04  C02  single  1.511  0.020  1.511
 QZ4  C32  C33  single  1.527  0.020  1.527
 QZ4  F01  C02  single  1.375  0.020  1.375
 QZ4  C02  C33  single  1.511  0.020  1.511
 QZ4  C02  F03  single  1.371  0.020  1.371
 QZ4  C10  H1   single  0.970  0.020  1.090
 QZ4  C11  H2   single  0.970  0.020  1.090
 QZ4  C11  H3   single  0.970  0.020  1.090
 QZ4  C12  H4   single  0.970  0.020  1.090
 QZ4  C13  H5   single  0.970  0.020  1.090
 QZ4  C13  H6   single  0.970  0.020  1.090
 QZ4  C14  H7   single  0.970  0.020  1.090
 QZ4  C14  H8   single  0.970  0.020  1.090
 QZ4  C15  H9   single  0.970  0.020  1.090
 QZ4  C15  H10  single  0.970  0.020  1.090
 QZ4  C16  H11  single  0.970  0.020  1.090
 QZ4  C16  H12  single  0.970  0.020  1.090
 QZ4  C17  H13  single  0.970  0.020  1.090
 QZ4  C17  H14  single  0.970  0.020  1.090
 QZ4  C04  H15  single  0.970  0.020  1.090
 QZ4  C04  H16  single  0.970  0.020  1.090
 QZ4  C05  H17  single  0.970  0.020  1.090
 QZ4  C05  H18  single  0.970  0.020  1.090
 QZ4  C06  H19  single  0.970  0.020  1.090
 QZ4  C20  H20  single  0.970  0.020  1.090
 QZ4  C21  H21  single  0.970  0.020  1.090
 QZ4  C21  H22  single  0.970  0.020  1.090
 QZ4  C22  H23  single  0.970  0.020  1.090
 QZ4  C25  H24  single  0.970  0.020  1.090
 QZ4  C25  H25  single  0.970  0.020  1.090
 QZ4  C26  H26  single  0.970  0.020  1.090
 QZ4  C26  H27  single  0.970  0.020  1.090
 QZ4  C28  H28  single  0.970  0.020  1.090
 QZ4  C28  H29  single  0.970  0.020  1.090
 QZ4  C32  H30  single  0.970  0.020  1.090
 QZ4  C32  H31  single  0.970  0.020  1.090
 QZ4  C33  H32  single  0.970  0.020  1.090
 QZ4  C33  H33  single  0.970  0.020  1.090
 QZ4  N09  H34  single  0.890  0.020  1.040
 QZ4  N19  H35  single  0.860  0.020  1.020
 QZ4  N24  H36  single  0.860  0.020  1.020
 QZ4  O29  H37  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
 QZ4  H1   C10  N09  108.92  3.000
 QZ4  H1   C10  C18  109.05  3.000
 QZ4  N09  C10  C18  110.46  3.000
 QZ4  H1   C10  C11  109.02  3.000
 QZ4  N09  C10  C11  110.17  3.000
 QZ4  C18  C10  C11  109.19  3.000
 QZ4  H3   C11  H2   106.26  3.000
 QZ4  H3   C11  C12  108.78  3.000
 QZ4  H2   C11  C12  109.49  3.000
 QZ4  H3   C11  C10  107.72  3.000
 QZ4  H2   C11  C10  108.93  3.000
 QZ4  C12  C11  C10  115.28  3.000
 QZ4  H4   C12  C17  107.77  3.000
 QZ4  H4   C12  C13  107.40  3.000
 QZ4  C17  C12  C13  110.62  3.000
 QZ4  H4   C12  C11  109.02  3.000
 QZ4  C17  C12  C11  112.64  3.000
 QZ4  C13  C12  C11  109.23  3.000
 QZ4  H6   C13  H5   106.37  3.000
 QZ4  H6   C13  C14  109.20  3.000
 QZ4  H5   C13  C14  110.28  3.000
 QZ4  H6   C13  C12  108.86  3.000
 QZ4  H5   C13  C12  109.57  3.000
 QZ4  C14  C13  C12  112.38  3.000
 QZ4  H8   C14  H7   106.45  3.000
 QZ4  H8   C14  C15  110.39  3.000
 QZ4  H7   C14  C15  109.38  3.000
 QZ4  H8   C14  C13  109.93  3.000
 QZ4  H7   C14  C13  109.44  3.000
 QZ4  C15  C14  C13  111.13  3.000
 QZ4  H10  C15  H9   106.54  3.000
 QZ4  H10  C15  C16  109.22  3.000
 QZ4  H9   C15  C16  110.33  3.000
 QZ4  H10  C15  C14  109.30  3.000
 QZ4  H9   C15  C14  110.43  3.000
 QZ4  C16  C15  C14  110.92  3.000
 QZ4  H12  C16  H11  106.37  3.000
 QZ4  H12  C16  C17  109.20  3.000
 QZ4  H11  C16  C17  109.78  3.000
 QZ4  H12  C16  C15  109.28  3.000
 QZ4  H11  C16  C15  110.40  3.000
 QZ4  C17  C16  C15  111.67  3.000
 QZ4  H14  C17  H13  106.58  3.000
 QZ4  H14  C17  C16  109.02  3.000
 QZ4  H13  C17  C16  109.48  3.000
 QZ4  H14  C17  C12  110.41  3.000
 QZ4  H13  C17  C12  109.13  3.000
 QZ4  C16  C17  C12  112.07  3.000
 QZ4  O30  C18  N19  124.43  3.000
 QZ4  N19  C18  C10  114.49  3.000
 QZ4  O30  C18  C10  121.04  3.000
 QZ4  F03  C02  F01  105.04  3.000
 QZ4  F03  C02  C33  109.95  3.000
 QZ4  F01  C02  C33  109.36  3.000
 QZ4  F03  C02  C04  109.98  3.000
 QZ4  C33  C02  C04  112.99  3.000
 QZ4  F01  C02  C04  109.22  3.000
 QZ4  H16  C04  H15  107.10  3.000
 QZ4  H16  C04  C05  110.49  3.000
 QZ4  H15  C04  C05  109.83  3.000
 QZ4  H16  C04  C02  110.07  3.000
 QZ4  H15  C04  C02  108.12  3.000
 QZ4  C05  C04  C02  111.11  3.000
 QZ4  H18  C05  H17  107.20  3.000
 QZ4  H18  C05  C06  109.63  3.000
 QZ4  H17  C05  C06  110.21  3.000
 QZ4  H18  C05  C04  110.14  3.000
 QZ4  H17  C05  C04  109.12  3.000
 QZ4  C06  C05  C04  110.48  3.000
 QZ4  H19  C06  O07  109.31  3.000
 QZ4  H19  C06  C32  109.38  3.000
 QZ4  O07  C06  C32  111.21  3.000
 QZ4  H19  C06  C05  109.21  3.000
 QZ4  C32  C06  C05  111.06  3.000
 QZ4  O07  C06  C05  106.62  3.000
 QZ4  H20  C20  N19  106.78  3.000
 QZ4  H20  C20  C28  108.54  3.000
 QZ4  N19  C20  C28  108.69  3.000
 QZ4  H20  C20  C21  109.39  3.000
 QZ4  N19  C20  C21  110.55  3.000
 QZ4  C28  C20  C21  112.69  3.000
 QZ4  H22  C21  H21  106.72  3.000
 QZ4  H22  C21  C22  109.74  3.000
 QZ4  H21  C21  C22  109.56  3.000
 QZ4  H22  C21  C20  108.57  3.000
 QZ4  H21  C21  C20  109.43  3.000
 QZ4  C22  C21  C20  112.65  3.000
 QZ4  H23  C22  C26  108.47  3.000
 QZ4  H23  C22  C23  105.65  3.000
 QZ4  C26  C22  C23  103.01  3.000
 QZ4  H23  C22  C21  109.55  3.000
 QZ4  C23  C22  C21  113.40  3.000
 QZ4  C26  C22  C21  116.07  3.000
 QZ4  O27  C23  N24  126.12  3.000
 QZ4  O27  C23  C22  126.52  3.000
 QZ4  N24  C23  C22  107.36  3.000
 QZ4  H25  C25  H24  108.26  3.000
 QZ4  H25  C25  N24  111.19  3.000
 QZ4  H24  C25  N24  111.23  3.000
 QZ4  H25  C25  C26  110.97  3.000
 QZ4  H24  C25  C26  113.09  3.000
 QZ4  N24  C25  C26  102.08  3.000
 QZ4  H27  C26  H26  108.19  3.000
 QZ4  H27  C26  C25  110.05  3.000
 QZ4  H26  C26  C25  112.12  3.000
 QZ4  H27  C26  C22  109.79  3.000
 QZ4  H26  C26  C22  113.35  3.000
 QZ4  C25  C26  C22  103.27  3.000
 QZ4  H29  C28  H28  107.08  3.000
 QZ4  H29  C28  O29  111.73  3.000
 QZ4  H28  C28  O29  111.75  3.000
 QZ4  H29  C28  C20  108.90  3.000
 QZ4  H28  C28  C20  108.42  3.000
 QZ4  O29  C28  C20  108.86  3.000
 QZ4  H31  C32  H30  107.13  3.000
 QZ4  H31  C32  C33  108.89  3.000
 QZ4  H30  C32  C33  110.31  3.000
 QZ4  H31  C32  C06  110.58  3.000
 QZ4  H30  C32  C06  109.40  3.000
 QZ4  C33  C32  C06  110.47  3.000
 QZ4  H33  C33  H32  107.13  3.000
 QZ4  H33  C33  C32  109.82  3.000
 QZ4  H32  C33  C32  110.48  3.000
 QZ4  H33  C33  C02  107.98  3.000
 QZ4  H32  C33  C02  110.18  3.000
 QZ4  C32  C33  C02  111.14  3.000
 QZ4  H34  N09  C08  118.41  3.000
 QZ4  H34  N09  C10  118.35  3.000
 QZ4  C08  N09  C10  119.99  3.000
 QZ4  H35  N19  C20  116.92  3.000
 QZ4  H35  N19  C18  117.92  3.000
 QZ4  C20  N19  C18  124.62  3.000
 QZ4  H36  N24  C25  122.74  3.000
 QZ4  H36  N24  C23  122.18  3.000
 QZ4  C25  N24  C23  114.23  3.000
 QZ4  C08  O07  C06  118.19  3.000
 QZ4  O31  C08  O07  124.65  3.000
 QZ4  O31  C08  N09  124.16  3.000
 QZ4  O07  C08  N09  111.18  3.000
 QZ4  H37  O29  C28  108.24  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
 QZ4  CONST_01  C25  N24  C23  C22    0.00   0.0  0
 QZ4  CONST_02  O27  C23  N24  C25  180.00   0.0  0
 QZ4  CONST_03  H36  N24  C23  C22  180.00   0.0  0
 QZ4  CONST_04  C20  N19  C18  C10  180.00   0.0  0
 QZ4  CONST_05  O30  C18  N19  C20    0.00   0.0  0
 QZ4  CONST_06  H35  N19  C18  C10    0.00   0.0  0
 QZ4  Var_01    C15  C14  C13  C12  -55.34  30.0  1
 QZ4  Var_02    C15  C16  C17  C12   54.91  30.0  1
 QZ4  Var_03    C16  C15  C14  C13   55.47  30.0  1
 QZ4  Var_04    C17  C16  C15  C14  -55.47  30.0  1
 QZ4  Var_05    C06  C05  C04  C02  -55.05  30.0  1
 QZ4  Var_06    C06  C32  C33  C02   54.89  30.0  1
 QZ4  Var_07    C32  C33  C02  C04  -53.84  30.0  1
 QZ4  Var_08    C33  C02  C04  C05   53.90  30.0  1
 QZ4  Var_09    N24  C25  C26  C22   30.21  30.0  1
 QZ4  Var_10    C26  C25  N24  C23  -20.80  30.0  1
 QZ4  Var_11    N09  C08  O07  C06  179.79  30.0  3
 QZ4  Var_12    O07  C08  N09  C10  171.84  30.0  2

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
 QZ4  chir_01  C10  C18  C11  N09  positiv
 QZ4  chir_02  C12  C11  C13  C17  negativ
 QZ4  chir_03  C06  O07  C05  C32  negativ
 QZ4  chir_04  C20  N19  C28  C21  positiv
 QZ4  chir_05  C22  C23  C21  C26  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
 QZ4  plan-1  C10  0.020
 QZ4  plan-1  C18  0.020
 QZ4  plan-1  C20  0.020
 QZ4  plan-1  N19  0.020
 QZ4  plan-1  O30  0.020
 QZ4  plan-1  H35  0.020
 QZ4  plan-2  C22  0.020
 QZ4  plan-2  C23  0.020
 QZ4  plan-2  C25  0.020
 QZ4  plan-2  N24  0.020
 QZ4  plan-2  O27  0.020
 QZ4  plan-2  H36  0.020
 QZ4  plan-3  N09  0.020
 QZ4  plan-3  O07  0.020
 QZ4  plan-3  O31  0.020
 QZ4  plan-3  C08  0.020

