# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:59:58 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: (3~{R},4~{R},5~{S})-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=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
 HZF  HZF  '(3~{R},4~{R},5~{S})-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid'  ligand  57  30  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HZF
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
 HZF  CAE  C  CH3    0  -0.667  138.9590   94.9662  -14.8118
 HZF  CAF  C  CH3    0  -0.674  142.3344   97.9950  -15.3319
 HZF  CAG  C  CH2    0  -0.447  140.9959   98.0596  -16.0551
 HZF  CAH  C  CH3    0  -0.786  135.0718   96.3269  -15.1256
 HZF  CAI  C  C      0   0.514  135.8796   96.8833  -13.9788
 HZF  CAJ  C  CH2    0  -0.452  140.1556   95.7912  -15.2655
 HZF  CAK  C  CH1    0   0.052  139.8624   97.2799  -15.3883
 HZF  CAL  C  C1     0  -0.274  139.6091   99.9840  -13.2145
 HZF  CAM  C  CH1    0   0.043  138.8454   98.9657  -14.0047
 HZF  CAN  C  CH1    0  -0.079  137.4815   98.6658  -13.3836
 HZF  CAO  C  CH1    0  -0.090  136.8219   99.9788  -12.9416
 HZF  CAP  C  CH2    0  -0.487  137.6473  100.6820  -11.8742
 HZF  CAQ  C  C      0  -0.101  139.0945  100.7638  -12.2651
 HZF  CAR  C  C      0   0.395  139.9770  101.7464  -11.4963
 HZF  CAS  C  CR6    0   0.063  131.9383   99.0785  -12.6012
 HZF  CAT  C  CR16   0  -0.337  131.3702   99.3319  -13.8510
 HZF  CAU  C  CR16   0  -0.234  130.0142   99.1379  -14.0639
 HZF  CAV  C  CR16   0  -0.266  129.2000   98.6853  -13.0334
 HZF  CAW  C  CR16   0  -0.236  129.7570   98.4286  -11.7876
 HZF  CAX  C  CR16   0  -0.291  131.1129   98.6227  -11.5718
 HZF  CAY  C  CR15   0  -0.085  134.3407   99.7535  -13.2199
 HZF  CAZ  C  CR5    0   0.152  133.3672   99.2772  -12.3724
 HZF  NAA  N  NH1    0  -0.633  136.6582   97.9367  -14.3117
 HZF  NAB  N  NR5    0  -0.267  135.4646   99.7197  -12.4877
 HZF  NAC  N  N      0  -0.315  133.9672   98.9881  -11.1944
 HZF  NAD  N  N      0  -0.090  135.2235   99.2480  -11.2773
 HZF  OBA  O  O      0  -0.482  135.8413   96.4133  -12.8530
 HZF  OBB  O  O2     0  -0.505  139.5852   97.7677  -14.0842
 HZF  OBC  O  OC    -1  -0.588  139.4202  102.3465  -10.5552
 HZF  OBD  O  O      0  -0.586  141.1631  101.8573  -11.8600
 HZF  H1   H  HCH3   0   0.228  139.2094   93.9054  -14.7789
 HZF  H2   H  HCH3   0   0.222  138.6202   95.2549  -13.8172
 HZF  H3   H  HCH3   0   0.218  138.1169   95.0837  -15.4969
 HZF  H4   H  HCH3   0   0.229  143.0733   98.6177  -15.8367
 HZF  H5   H  HCH3   0   0.224  142.2529   98.3523  -14.3051
 HZF  H6   H  HCH3   0   0.223  142.7327   96.9805  -15.3008
 HZF  H7   H  HCH2   0   0.225  141.1067   97.6784  -17.0744
 HZF  H8   H  HCH2   0   0.227  140.6923   99.1055  -16.1658
 HZF  H9   H  HCH3   0   0.259  134.4533   95.5007  -14.7859
 HZF  H10  H  HCH3   0   0.262  134.4282   97.0945  -15.5572
 HZF  H11  H  HCH3   0   0.266  135.7288   95.9688  -15.9198
 HZF  H12  H  HCH2   0   0.222  140.4939   95.4360  -16.2427
 HZF  H13  H  HCH2   0   0.224  140.9926   95.6345  -14.5792
 HZF  H14  H  HCH1   0   0.207  138.9660   97.3943  -16.0167
 HZF  H15  H  H      0   0.244  140.6600  100.0818  -13.4647
 HZF  H17  H  HCH1   0   0.231  138.6794   99.3750  -15.0146
 HZF  H18  H  HCH1   0   0.269  137.6321   98.0421  -12.4993
 HZF  H19  H  HCH1   0   0.282  136.7243  100.6362  -13.8103
 HZF  H20  H  HCH2   0   0.258  137.2436  101.6817  -11.7081
 HZF  H21  H  HCH2   0   0.255  137.5565  100.1555  -10.9210
 HZF  H23  H  HCR6   0   0.249  131.9863   99.6809  -14.6706
 HZF  H24  H  HCR6   0   0.257  129.5928   99.3395  -15.0403
 HZF  H25  H  HCR6   0   0.255  128.1418   98.5330  -13.2006
 HZF  H26  H  HCR6   0   0.255  129.1333   98.0749  -10.9768
 HZF  H27  H  HCR6   0   0.252  131.5335   98.4194  -10.5958
 HZF  H28  H  HCR5   0   0.310  134.3247  100.1047  -14.2378
 HZF  H29  H  HNH1   0   0.400  136.6048   98.2846  -15.2579

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
 HZF  CAG  CAK  single    1.529  0.020  1.529
 HZF  CAG  CAF  single    1.523  0.020  1.523
 HZF  CAH  CAI  single    1.509  0.020  1.509
 HZF  CAJ  CAK  single    1.522  0.020  1.522
 HZF  CAJ  CAE  single    1.523  0.020  1.523
 HZF  CAK  OBB  single    1.420  0.020  1.420
 HZF  NAA  CAI  single    1.352  0.020  1.352
 HZF  NAA  CAN  single    1.439  0.020  1.439
 HZF  CAI  OBA  double    1.221  0.020  1.221
 HZF  OBB  CAM  single    1.410  0.020  1.410
 HZF  CAM  CAN  single    1.528  0.020  1.528
 HZF  CAM  CAL  single    1.498  0.020  1.498
 HZF  CAN  CAO  single    1.534  0.020  1.534
 HZF  CAU  CAT  aromatic  1.386  0.020  1.386
 HZF  CAU  CAV  aromatic  1.389  0.020  1.389
 HZF  CAO  NAB  single    1.455  0.020  1.455
 HZF  CAO  CAP  single    1.522  0.020  1.522
 HZF  CAT  CAS  aromatic  1.396  0.020  1.396
 HZF  CAY  NAB  aromatic  1.342  0.020  1.342
 HZF  CAY  CAZ  aromatic  1.376  0.020  1.376
 HZF  NAB  NAD  aromatic  1.321  0.020  1.321
 HZF  CAL  CAQ  double    1.332  0.020  1.332
 HZF  CAQ  CAP  single    1.501  0.020  1.501
 HZF  CAQ  CAR  single    1.528  0.020  1.528
 HZF  OBD  CAR  deloc     1.246  0.020  1.246
 HZF  CAV  CAW  aromatic  1.389  0.020  1.389
 HZF  CAZ  CAS  single    1.461  0.020  1.461
 HZF  CAZ  NAC  aromatic  1.353  0.020  1.353
 HZF  CAS  CAX  aromatic  1.396  0.020  1.396
 HZF  CAR  OBC  deloc     1.247  0.020  1.247
 HZF  NAD  NAC  aromatic  1.286  0.020  1.286
 HZF  CAW  CAX  aromatic  1.387  0.020  1.387
 HZF  CAE  H1   single    0.970  0.020  1.090
 HZF  CAE  H2   single    0.970  0.020  1.090
 HZF  CAE  H3   single    0.970  0.020  1.090
 HZF  CAF  H4   single    0.970  0.020  1.090
 HZF  CAF  H5   single    0.970  0.020  1.090
 HZF  CAF  H6   single    0.970  0.020  1.090
 HZF  CAG  H7   single    0.970  0.020  1.090
 HZF  CAG  H8   single    0.970  0.020  1.090
 HZF  CAH  H9   single    0.970  0.020  1.090
 HZF  CAH  H10  single    0.970  0.020  1.090
 HZF  CAH  H11  single    0.970  0.020  1.090
 HZF  CAJ  H12  single    0.970  0.020  1.090
 HZF  CAJ  H13  single    0.970  0.020  1.090
 HZF  CAK  H14  single    0.970  0.020  1.090
 HZF  CAL  H15  single    0.930  0.020  1.080
 HZF  CAM  H17  single    0.970  0.020  1.090
 HZF  CAN  H18  single    0.970  0.020  1.090
 HZF  CAO  H19  single    0.970  0.020  1.090
 HZF  CAP  H20  single    0.970  0.020  1.090
 HZF  CAP  H21  single    0.970  0.020  1.090
 HZF  CAT  H23  single    0.930  0.020  1.080
 HZF  CAU  H24  single    0.930  0.020  1.080
 HZF  CAV  H25  single    0.930  0.020  1.080
 HZF  CAW  H26  single    0.930  0.020  1.080
 HZF  CAX  H27  single    0.930  0.020  1.080
 HZF  CAY  H28  single    0.930  0.020  1.080
 HZF  NAA  H29  single    0.860  0.020  1.020

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
 HZF  H3   CAE  H2   107.72  3.000
 HZF  H3   CAE  H1   107.50  3.000
 HZF  H2   CAE  H1   107.55  3.000
 HZF  H3   CAE  CAJ  111.15  3.000
 HZF  H2   CAE  CAJ  111.89  3.000
 HZF  H1   CAE  CAJ  110.83  3.000
 HZF  H6   CAF  H5   107.78  3.000
 HZF  H6   CAF  H4   107.29  3.000
 HZF  H5   CAF  H4   107.42  3.000
 HZF  H6   CAF  CAG  111.97  3.000
 HZF  H5   CAF  CAG  111.57  3.000
 HZF  H4   CAF  CAG  110.58  3.000
 HZF  H8   CAG  H7   105.48  3.000
 HZF  H8   CAG  CAK  109.02  3.000
 HZF  H7   CAG  CAK  107.69  3.000
 HZF  H8   CAG  CAF  109.41  3.000
 HZF  H7   CAG  CAF  109.80  3.000
 HZF  CAK  CAG  CAF  115.02  3.000
 HZF  H11  CAH  H10  107.35  3.000
 HZF  H11  CAH  H9   108.71  3.000
 HZF  H10  CAH  H9   108.84  3.000
 HZF  H11  CAH  CAI  110.61  3.000
 HZF  H10  CAH  CAI  110.92  3.000
 HZF  H9   CAH  CAI  110.34  3.000
 HZF  OBA  CAI  NAA  123.05  3.000
 HZF  OBA  CAI  CAH  122.83  3.000
 HZF  NAA  CAI  CAH  114.11  3.000
 HZF  H13  CAJ  H12  106.11  3.000
 HZF  H13  CAJ  CAK  109.76  3.000
 HZF  H12  CAJ  CAK  107.78  3.000
 HZF  H13  CAJ  CAE  109.68  3.000
 HZF  H12  CAJ  CAE  109.48  3.000
 HZF  CAK  CAJ  CAE  113.73  3.000
 HZF  H14  CAK  OBB  109.25  3.000
 HZF  H14  CAK  CAJ  107.73  3.000
 HZF  OBB  CAK  CAJ  107.43  3.000
 HZF  H14  CAK  CAG  107.56  3.000
 HZF  OBB  CAK  CAG  111.73  3.000
 HZF  CAJ  CAK  CAG  113.02  3.000
 HZF  H15  CAL  CAQ  119.07  3.000
 HZF  H15  CAL  CAM  115.69  3.000
 HZF  CAQ  CAL  CAM  125.23  3.000
 HZF  H17  CAM  OBB  110.04  3.000
 HZF  H17  CAM  CAN  108.11  3.000
 HZF  OBB  CAM  CAN  108.93  3.000
 HZF  H17  CAM  CAL  107.92  3.000
 HZF  CAN  CAM  CAL  111.96  3.000
 HZF  OBB  CAM  CAL  109.86  3.000
 HZF  H18  CAN  NAA  108.16  3.000
 HZF  H18  CAN  CAO  108.34  3.000
 HZF  NAA  CAN  CAO  111.93  3.000
 HZF  H18  CAN  CAM  108.54  3.000
 HZF  CAO  CAN  CAM  109.43  3.000
 HZF  NAA  CAN  CAM  110.36  3.000
 HZF  H19  CAO  NAB  105.76  3.000
 HZF  H19  CAO  CAP  109.14  3.000
 HZF  NAB  CAO  CAP  111.69  3.000
 HZF  H19  CAO  CAN  108.90  3.000
 HZF  CAP  CAO  CAN  111.37  3.000
 HZF  NAB  CAO  CAN  109.79  3.000
 HZF  H21  CAP  H20  106.14  3.000
 HZF  H21  CAP  CAQ  109.48  3.000
 HZF  H20  CAP  CAQ  110.27  3.000
 HZF  H21  CAP  CAO  110.13  3.000
 HZF  H20  CAP  CAO  109.25  3.000
 HZF  CAQ  CAP  CAO  111.44  3.000
 HZF  CAR  CAQ  CAP  117.43  3.000
 HZF  CAR  CAQ  CAL  120.79  3.000
 HZF  CAP  CAQ  CAL  121.74  3.000
 HZF  OBD  CAR  OBC  127.05  3.000
 HZF  OBC  CAR  CAQ  115.54  3.000
 HZF  OBD  CAR  CAQ  117.40  3.000
 HZF  CAZ  CAS  CAX  120.48  3.000
 HZF  CAX  CAS  CAT  118.61  3.000
 HZF  CAZ  CAS  CAT  120.90  3.000
 HZF  H23  CAT  CAU  119.03  3.000
 HZF  H23  CAT  CAS  120.30  3.000
 HZF  CAU  CAT  CAS  120.68  3.000
 HZF  H24  CAU  CAV  120.11  3.000
 HZF  H24  CAU  CAT  119.56  3.000
 HZF  CAV  CAU  CAT  120.32  3.000
 HZF  H25  CAV  CAW  120.32  3.000
 HZF  H25  CAV  CAU  120.29  3.000
 HZF  CAW  CAV  CAU  119.39  3.000
 HZF  H26  CAW  CAX  119.52  3.000
 HZF  H26  CAW  CAV  120.08  3.000
 HZF  CAX  CAW  CAV  120.39  3.000
 HZF  H27  CAX  CAW  119.61  3.000
 HZF  H27  CAX  CAS  119.78  3.000
 HZF  CAW  CAX  CAS  120.61  3.000
 HZF  H28  CAY  NAB  122.45  3.000
 HZF  H28  CAY  CAZ  133.20  3.000
 HZF  NAB  CAY  CAZ  104.35  3.000
 HZF  NAC  CAZ  CAY  107.24  3.000
 HZF  NAC  CAZ  CAS  122.75  3.000
 HZF  CAY  CAZ  CAS  130.00  3.000
 HZF  H29  NAA  CAN  117.40  3.000
 HZF  H29  NAA  CAI  117.97  3.000
 HZF  CAN  NAA  CAI  124.44  3.000
 HZF  NAD  NAB  CAY  110.86  3.000
 HZF  NAD  NAB  CAO  121.31  3.000
 HZF  CAY  NAB  CAO  127.36  3.000
 HZF  NAD  NAC  CAZ  109.51  3.000
 HZF  NAC  NAD  NAB  108.03  3.000
 HZF  CAM  OBB  CAK  116.50  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
 HZF  CONST_01  CAV  CAU  CAT  CAS     0.00   0.0  0
 HZF  CONST_02  NAB  CAY  CAZ  CAS   180.00   0.0  0
 HZF  CONST_03  NAD  NAC  CAZ  CAS   180.00   0.0  0
 HZF  CONST_04  CAV  CAW  CAX  CAS     0.00   0.0  0
 HZF  CONST_05  CAW  CAV  CAU  CAT     0.00   0.0  0
 HZF  CONST_06  CAY  CAZ  CAS  CAT     0.00   0.0  0
 HZF  CONST_07  NAC  CAZ  CAS  CAT   180.00   0.0  0
 HZF  CONST_08  CAW  CAX  CAS  CAT     0.00   0.0  0
 HZF  CONST_09  CAZ  CAS  CAT  CAU   180.00   0.0  0
 HZF  CONST_10  CAX  CAS  CAT  CAU     0.00   0.0  0
 HZF  CONST_11  CAX  CAW  CAV  CAU     0.00   0.0  0
 HZF  CONST_12  CAZ  CAS  CAX  CAW   180.00   0.0  0
 HZF  CONST_13  CAY  CAZ  CAS  CAX   180.00   0.0  0
 HZF  CONST_14  NAC  CAZ  CAS  CAX     0.00   0.0  0
 HZF  CONST_15  NAC  NAD  NAB  CAY     0.00   0.0  0
 HZF  CONST_16  NAD  NAC  CAZ  CAY     0.00   0.0  0
 HZF  CONST_17  NAD  NAB  CAY  CAZ     0.00   0.0  0
 HZF  CONST_18  NAB  NAD  NAC  CAZ     0.00   0.0  0
 HZF  CONST_19  NAC  CAZ  CAY  NAB     0.00   0.0  0
 HZF  CONST_20  CAZ  CAY  NAB  CAO   180.00   0.0  0
 HZF  CONST_21  NAC  NAD  NAB  CAO   180.00   0.0  0
 HZF  CONST_22  H28  CAY  NAB  CAO     0.00   0.0  0
 HZF  CONST_23  H24  CAU  CAT  CAS   180.00   0.0  0
 HZF  CONST_24  H26  CAW  CAX  CAS   180.00   0.0  0
 HZF  CONST_25  H25  CAV  CAU  CAT   180.00   0.0  0
 HZF  CONST_26  H27  CAX  CAS  CAT   180.00   0.0  0
 HZF  CONST_27  H23  CAT  CAU  CAV   180.00   0.0  0
 HZF  CONST_28  CAN  NAA  CAI  CAH   180.00   0.0  0
 HZF  CONST_29  OBA  CAI  NAA  CAN     0.00   0.0  0
 HZF  CONST_30  H29  NAA  CAI  CAH     0.00   0.0  0
 HZF  Var_01    CAO  CAP  CAQ  CAL   -17.90  30.0  1
 HZF  Var_02    CAP  CAQ  CAL  CAM     0.63  30.0  1
 HZF  Var_03    OBD  CAR  CAQ  CAL     5.21  30.0  2
 HZF  Var_04    H14  CAK  OBB  CAM   -41.74  30.0  3
 HZF  Var_05    CAG  CAK  CAJ  CAE  -170.75  30.0  3
 HZF  Var_06    CAJ  CAK  CAG  CAF   -60.19  30.0  3
 HZF  Var_07    H4   CAF  CAG  CAK  -176.87  30.0  3
 HZF  Var_08    H1   CAE  CAJ  CAK   177.70  30.0  3
 HZF  Var_09    H9   CAH  CAI  NAA  -178.68  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
 HZF  chir_01  CAM  OBB  CAN  CAL  negativ
 HZF  chir_02  CAN  NAA  CAO  CAM  positiv
 HZF  chir_03  CAO  NAB  CAP  CAN  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
 HZF  plan-1  CAO  0.020
 HZF  plan-1  CAS  0.020
 HZF  plan-1  CAY  0.020
 HZF  plan-1  CAZ  0.020
 HZF  plan-1  NAB  0.020
 HZF  plan-1  NAC  0.020
 HZF  plan-1  NAD  0.020
 HZF  plan-1  H28  0.020
 HZF  plan-2  CAS  0.020
 HZF  plan-2  CAT  0.020
 HZF  plan-2  CAU  0.020
 HZF  plan-2  CAV  0.020
 HZF  plan-2  CAW  0.020
 HZF  plan-2  CAX  0.020
 HZF  plan-2  CAZ  0.020
 HZF  plan-2  H23  0.020
 HZF  plan-2  H24  0.020
 HZF  plan-2  H25  0.020
 HZF  plan-2  H26  0.020
 HZF  plan-2  H27  0.020
 HZF  plan-3  CAH  0.020
 HZF  plan-3  CAI  0.020
 HZF  plan-3  CAN  0.020
 HZF  plan-3  NAA  0.020
 HZF  plan-3  OBA  0.020
 HZF  plan-3  H29  0.020
 HZF  plan-4  CAQ  0.020
 HZF  plan-4  CAR  0.020
 HZF  plan-4  OBC  0.020
 HZF  plan-4  OBD  0.020

