# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:30:46 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2
#
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
 3JU  3JU  (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  58  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3JU
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
 3JU  CAB  C  CH3   0  -0.642  -5.5199   2.9888  -0.4272
 3JU  CBC  C  CT    0  -0.084  -6.0631   1.9604   0.5664
 3JU  CAC  C  CH3   0  -0.641  -5.6423   2.3195   1.9932
 3JU  CAD  C  CH3   0  -0.640  -7.5939   1.9828   0.4968
 3JU  CAN  C  CH2   0  -0.573  -5.6301   0.5335   0.1983
 3JU  CAT  C  C     0   0.579  -4.1560   0.1970   0.2484
 3JU  OAE  O  O     0  -0.493  -3.2600   1.0143   0.4198
 3JU  N    N  NT    0  -0.469  -3.8542  -1.1089   0.0931
 3JU  CD2  C  CH2   0  -0.293  -4.7764  -2.1917  -0.1952
 3JU  CG   C  CH1   0   0.040  -3.8598  -3.3051  -0.7137
 3JU  OD1  O  OH1   0  -0.664  -4.3443  -4.5996  -0.4808
 3JU  CB   C  CH2   0  -0.503  -2.5724  -3.0650   0.0604
 3JU  CA   C  CH1   0  -0.221  -2.4706  -1.5377   0.1312
 3JU  C    C  C     0   0.584  -1.6970  -0.9747  -1.0577
 3JU  O    O  O     0  -0.496  -2.2204  -0.7878  -2.1452
 3JU  NAR  N  NH1   0  -0.636  -0.3961  -0.7639  -0.8248
 3JU  CAM  C  CH2   0  -0.315   0.5166  -0.2958  -1.8519
 3JU  CAV  C  CR6   0   0.039   1.8689  -0.0374  -1.2506
 3JU  CAI  C  CR16  0  -0.262   2.0839   1.0873  -0.4580
 3JU  CAK  C  CR16  0  -0.294   3.3144   1.3143   0.1353
 3JU  CAH  C  CR16  0  -0.276   2.9188  -0.9297  -1.4361
 3JU  CAJ  C  CR16  0  -0.294   4.1565  -0.7011  -0.8553
 3JU  CAX  C  CR6   0   0.090   4.3733   0.4248  -0.0599
 3JU  CAY  C  CR5   0  -0.312   5.6759   0.6622   0.5643
 3JU  SAS  S  S2    0   0.223   6.5419  -0.6273   1.3192
 3JU  CAL  C  CR15  0  -0.222   7.7944   0.4692   1.7181
 3JU  NAQ  N  N     0  -0.373   7.5948   1.6856   1.3300
 3JU  CAW  C  CR5   0   0.323   6.4015   1.8192   0.6733
 3JU  CAA  C  CH3   0  -0.746   6.0236   3.1575   0.1315
 3JU  H1   H  HCH3  0   0.216  -5.8215   2.7453  -1.4490
 3JU  H2   H  HCH3  0   0.218  -5.9135   3.9816  -0.1975
 3JU  H3   H  HCH3  0   0.235  -4.4338   3.0468  -0.4022
 3JU  H4   H  HCH3  0   0.219  -6.0569   3.2892   2.2760
 3JU  H5   H  HCH3  0   0.217  -6.0160   1.5830   2.7085
 3JU  H6   H  HCH3  0   0.233  -4.5607   2.3765   2.1003
 3JU  H7   H  HCH3  0   0.223  -7.9543   1.7279  -0.5027
 3JU  H8   H  HCH3  0   0.222  -8.0352   1.2734   1.2010
 3JU  H9   H  HCH3  0   0.227  -7.9772   2.9757   0.7419
 3JU  H10  H  HCH2  0   0.265  -6.1610  -0.1724   0.8469
 3JU  H11  H  HCH2  0   0.271  -5.9854   0.3093  -0.8148
 3JU  H12  H  HCH2  0   0.240  -5.2947  -2.5287   0.7090
 3JU  H13  H  HCH2  0   0.259  -5.5275  -1.9031  -0.9315
 3JU  H14  H  HCH1  0   0.224  -3.6777  -3.1400  -1.7821
 3JU  H15  H  HOH1  0   0.457  -5.0611  -4.7720  -1.0987
 3JU  H16  H  HCH2  0   0.262  -2.6786  -3.4644   1.0720
 3JU  H17  H  HCH2  0   0.271  -1.6972  -3.5292  -0.3943
 3JU  H18  H  HCH1  0   0.284  -1.9932  -1.2225   1.0626
 3JU  H19  H  HNH1  0   0.405  -0.0294  -0.9234   0.0999
 3JU  H20  H  HCH2  0   0.257   0.5952  -1.0340  -2.6534
 3JU  H21  H  HCH2  0   0.258   0.1236   0.6210  -2.2984
 3JU  H22  H  HCR6  0   0.261   1.2787   1.7938  -0.2941
 3JU  H23  H  HCR6  0   0.264   3.4455   2.1801   0.7712
 3JU  H24  H  HCR6  0   0.260   2.7750  -1.8105  -2.0497
 3JU  H25  H  HCR6  0   0.259   4.9628  -1.4016  -1.0358
 3JU  H26  H  HCR5  0   0.302   8.6744   0.1409   2.2540
 3JU  H27  H  HCH3  0   0.255   5.6022   3.7958   0.9105
 3JU  H28  H  HCH3  0   0.258   6.9030   3.6653  -0.2633
 3JU  H29  H  HCH3  0   0.250   5.2879   3.0794  -0.6661

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
 3JU  CAB  CBC  single    1.530  0.020  1.530
 3JU  CAC  CBC  single    1.530  0.020  1.530
 3JU  CBC  CAN  single    1.536  0.020  1.536
 3JU  CBC  CAD  single    1.533  0.020  1.533
 3JU  CAN  CAT  single    1.513  0.020  1.513
 3JU  CAT  OAE  double    1.225  0.020  1.225
 3JU  CAT  N    single    1.349  0.020  1.349
 3JU  CD2  N    single    1.451  0.020  1.451
 3JU  CD2  CG   single    1.533  0.020  1.533
 3JU  N    CA   single    1.449  0.020  1.449
 3JU  OD1  CG   single    1.402  0.020  1.402
 3JU  CG   CB   single    1.521  0.020  1.521
 3JU  CA   C    single    1.526  0.020  1.526
 3JU  CA   CB   single    1.532  0.020  1.532
 3JU  O    C    double    1.221  0.020  1.221
 3JU  C    NAR  single    1.338  0.020  1.338
 3JU  NAR  CAM  single    1.452  0.020  1.452
 3JU  CAM  CAV  single    1.502  0.020  1.502
 3JU  CAV  CAH  aromatic  1.390  0.020  1.390
 3JU  CAV  CAI  aromatic  1.393  0.020  1.393
 3JU  CAH  CAJ  aromatic  1.386  0.020  1.386
 3JU  CAI  CAK  aromatic  1.385  0.020  1.385
 3JU  CAJ  CAX  aromatic  1.395  0.020  1.395
 3JU  CAK  CAX  aromatic  1.397  0.020  1.397
 3JU  CAX  CAY  single    1.464  0.020  1.464
 3JU  CAY  SAS  aromatic  1.727  0.020  1.727
 3JU  CAY  CAW  aromatic  1.370  0.020  1.370
 3JU  SAS  CAL  aromatic  1.712  0.020  1.712
 3JU  CAW  CAA  single    1.492  0.020  1.492
 3JU  CAW  NAQ  aromatic  1.369  0.020  1.369
 3JU  CAL  NAQ  aromatic  1.292  0.020  1.292
 3JU  CAB  H1   single    0.970  0.020  1.090
 3JU  CAB  H2   single    0.970  0.020  1.090
 3JU  CAB  H3   single    0.970  0.020  1.090
 3JU  CAC  H4   single    0.970  0.020  1.090
 3JU  CAC  H5   single    0.970  0.020  1.090
 3JU  CAC  H6   single    0.970  0.020  1.090
 3JU  CAD  H7   single    0.970  0.020  1.090
 3JU  CAD  H8   single    0.970  0.020  1.090
 3JU  CAD  H9   single    0.970  0.020  1.090
 3JU  CAN  H10  single    0.970  0.020  1.090
 3JU  CAN  H11  single    0.970  0.020  1.090
 3JU  CD2  H12  single    0.970  0.020  1.090
 3JU  CD2  H13  single    0.970  0.020  1.090
 3JU  CG   H14  single    0.970  0.020  1.090
 3JU  OD1  H15  single    0.850  0.020  0.980
 3JU  CB   H16  single    0.970  0.020  1.090
 3JU  CB   H17  single    0.970  0.020  1.090
 3JU  CA   H18  single    0.970  0.020  1.090
 3JU  NAR  H19  single    0.860  0.020  1.020
 3JU  CAM  H20  single    0.970  0.020  1.090
 3JU  CAM  H21  single    0.970  0.020  1.090
 3JU  CAI  H22  single    0.930  0.020  1.080
 3JU  CAK  H23  single    0.930  0.020  1.080
 3JU  CAH  H24  single    0.930  0.020  1.080
 3JU  CAJ  H25  single    0.930  0.020  1.080
 3JU  CAL  H26  single    0.930  0.020  1.080
 3JU  CAA  H27  single    0.970  0.020  1.090
 3JU  CAA  H28  single    0.970  0.020  1.090
 3JU  CAA  H29  single    0.970  0.020  1.090

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
 3JU  H3   CAB  H2   107.85  3.000
 3JU  H3   CAB  H1   107.99  3.000
 3JU  H2   CAB  H1   107.44  3.000
 3JU  H3   CAB  CBC  112.05  3.000
 3JU  H2   CAB  CBC  110.27  3.000
 3JU  H1   CAB  CBC  111.07  3.000
 3JU  CAN  CBC  CAD  106.51  3.000
 3JU  CAD  CBC  CAC  108.28  3.000
 3JU  CAN  CBC  CAC  111.34  3.000
 3JU  CAD  CBC  CAB  108.38  3.000
 3JU  CAN  CBC  CAB  111.64  3.000
 3JU  CAC  CBC  CAB  110.50  3.000
 3JU  H6   CAC  H5   108.11  3.000
 3JU  H6   CAC  H4   107.78  3.000
 3JU  H5   CAC  H4   107.40  3.000
 3JU  H6   CAC  CBC  112.17  3.000
 3JU  H5   CAC  CBC  110.99  3.000
 3JU  H4   CAC  CBC  110.22  3.000
 3JU  H9   CAD  H8   107.69  3.000
 3JU  H9   CAD  H7   107.55  3.000
 3JU  H8   CAD  H7   107.75  3.000
 3JU  H9   CAD  CBC  110.71  3.000
 3JU  H8   CAD  CBC  111.39  3.000
 3JU  H7   CAD  CBC  111.57  3.000
 3JU  H11  CAN  H10  104.96  3.000
 3JU  H11  CAN  CAT  107.50  3.000
 3JU  H10  CAN  CAT  108.01  3.000
 3JU  H11  CAN  CBC  108.66  3.000
 3JU  H10  CAN  CBC  108.66  3.000
 3JU  CAT  CAN  CBC  118.26  3.000
 3JU  N    CAT  OAE  119.89  3.000
 3JU  N    CAT  CAN  115.43  3.000
 3JU  OAE  CAT  CAN  124.68  3.000
 3JU  CA   N    CD2  113.03  3.000
 3JU  CA   N    CAT  119.80  3.000
 3JU  CD2  N    CAT  127.07  3.000
 3JU  H13  CD2  H12  108.24  3.000
 3JU  H13  CD2  CG   112.07  3.000
 3JU  H12  CD2  CG   109.80  3.000
 3JU  H13  CD2  N    111.99  3.000
 3JU  H12  CD2  N    111.48  3.000
 3JU  CG   CD2  N    103.25  3.000
 3JU  H14  CG   CB   109.36  3.000
 3JU  H14  CG   OD1  111.00  3.000
 3JU  CB   CG   OD1  110.72  3.000
 3JU  H14  CG   CD2  108.64  3.000
 3JU  CB   CG   CD2  102.67  3.000
 3JU  OD1  CG   CD2  114.08  3.000
 3JU  H15  OD1  CG   108.45  3.000
 3JU  H17  CB   H16  107.97  3.000
 3JU  H17  CB   CA   112.98  3.000
 3JU  H16  CB   CA   109.14  3.000
 3JU  H17  CB   CG   113.58  3.000
 3JU  H16  CB   CG   109.34  3.000
 3JU  CA   CB   CG   103.71  3.000
 3JU  H18  CA   C    109.64  3.000
 3JU  H18  CA   CB   110.85  3.000
 3JU  C    CA   CB   111.43  3.000
 3JU  H18  CA   N    110.74  3.000
 3JU  CB   CA   N    103.31  3.000
 3JU  C    CA   N    110.75  3.000
 3JU  NAR  C    O    123.19  3.000
 3JU  NAR  C    CA   114.54  3.000
 3JU  O    C    CA   122.21  3.000
 3JU  H19  NAR  CAM  118.14  3.000
 3JU  H19  NAR  C    119.24  3.000
 3JU  CAM  NAR  C    122.61  3.000
 3JU  H21  CAM  H20  107.04  3.000
 3JU  H21  CAM  CAV  110.06  3.000
 3JU  H20  CAM  CAV  110.19  3.000
 3JU  H21  CAM  NAR  109.48  3.000
 3JU  H20  CAM  NAR  110.27  3.000
 3JU  CAV  CAM  NAR  109.77  3.000
 3JU  CAH  CAV  CAI  118.54  3.000
 3JU  CAI  CAV  CAM  120.37  3.000
 3JU  CAH  CAV  CAM  121.06  3.000
 3JU  H22  CAI  CAK  119.24  3.000
 3JU  H22  CAI  CAV  119.87  3.000
 3JU  CAK  CAI  CAV  120.89  3.000
 3JU  H23  CAK  CAX  119.99  3.000
 3JU  H23  CAK  CAI  119.37  3.000
 3JU  CAX  CAK  CAI  120.63  3.000
 3JU  H24  CAH  CAJ  119.35  3.000
 3JU  H24  CAH  CAV  119.82  3.000
 3JU  CAJ  CAH  CAV  120.83  3.000
 3JU  H25  CAJ  CAX  120.07  3.000
 3JU  H25  CAJ  CAH  119.22  3.000
 3JU  CAX  CAJ  CAH  120.71  3.000
 3JU  CAY  CAX  CAJ  120.81  3.000
 3JU  CAY  CAX  CAK  120.79  3.000
 3JU  CAJ  CAX  CAK  118.41  3.000
 3JU  CAW  CAY  SAS  109.28  3.000
 3JU  CAW  CAY  CAX  129.95  3.000
 3JU  SAS  CAY  CAX  120.77  3.000
 3JU  CAL  SAS  CAY   89.46  3.000
 3JU  H26  CAL  NAQ  124.08  3.000
 3JU  H26  CAL  SAS  121.09  3.000
 3JU  NAQ  CAL  SAS  114.83  3.000
 3JU  CAW  NAQ  CAL  111.76  3.000
 3JU  CAA  CAW  NAQ  118.85  3.000
 3JU  NAQ  CAW  CAY  114.68  3.000
 3JU  CAA  CAW  CAY  126.46  3.000
 3JU  H29  CAA  H28  108.28  3.000
 3JU  H29  CAA  H27  107.70  3.000
 3JU  H28  CAA  H27  107.31  3.000
 3JU  H29  CAA  CAW  111.91  3.000
 3JU  H28  CAA  CAW  110.19  3.000
 3JU  H27  CAA  CAW  111.28  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
 3JU  CONST_01  CAX  CAJ  CAH  CAV     0.00   0.0  0
 3JU  CONST_02  CAX  CAK  CAI  CAV     0.00   0.0  0
 3JU  CONST_03  CAJ  CAH  CAV  CAI     0.00   0.0  0
 3JU  CONST_04  CAJ  CAX  CAK  CAI     0.00   0.0  0
 3JU  CONST_05  CAY  CAX  CAK  CAI   180.00   0.0  0
 3JU  CONST_06  CAH  CAV  CAI  CAK     0.00   0.0  0
 3JU  CONST_07  CAH  CAJ  CAX  CAK     0.00   0.0  0
 3JU  CONST_10  CAY  CAX  CAJ  CAH   180.00   0.0  0
 3JU  CONST_13  CAL  SAS  CAY  CAX   180.00   0.0  0
 3JU  CONST_14  NAQ  CAW  CAY  CAX   180.00   0.0  0
 3JU  CONST_15  NAQ  CAL  SAS  CAY     0.00   0.0  0
 3JU  CONST_16  CAL  NAQ  CAW  CAY     0.00   0.0  0
 3JU  CONST_17  NAQ  CAW  CAY  SAS     0.00   0.0  0
 3JU  CONST_18  CAW  NAQ  CAL  SAS     0.00   0.0  0
 3JU  CONST_19  CAW  CAY  SAS  CAL     0.00   0.0  0
 3JU  CONST_20  CAJ  CAH  CAV  CAM   180.00   0.0  0
 3JU  CONST_21  CAK  CAI  CAV  CAM   180.00   0.0  0
 3JU  CONST_22  CAA  CAW  CAY  CAX     0.00   0.0  0
 3JU  CONST_23  CAA  CAW  CAY  SAS   180.00   0.0  0
 3JU  CONST_24  CAA  CAW  NAQ  CAL   180.00   0.0  0
 3JU  CONST_25  H25  CAJ  CAH  CAV   180.00   0.0  0
 3JU  CONST_26  H23  CAK  CAI  CAV   180.00   0.0  0
 3JU  CONST_27  H24  CAH  CAV  CAI   180.00   0.0  0
 3JU  CONST_28  H22  CAI  CAV  CAH   180.00   0.0  0
 3JU  CONST_29  H26  CAL  SAS  CAY   180.00   0.0  0
 3JU  CONST_30  CD2  N    CAT  CAN     0.00   0.0  0
 3JU  CONST_31  CA   N    CAT  CAN   180.00   0.0  0
 3JU  CONST_32  CD2  N    CAT  OAE   180.00   0.0  0
 3JU  CONST_33  CA   N    CAT  OAE     0.00   0.0  0
 3JU  CONST_34  CAM  NAR  C    CA    180.00   0.0  0
 3JU  CONST_35  H19  NAR  C    CA      0.00   0.0  0
 3JU  CONST_36  CAM  NAR  C    O       0.00   0.0  0
 3JU  Var_01    CA   N    CD2  CG    -14.60  30.0  1
 3JU  Var_02    CAH  CAV  CAM  NAR   103.46  30.0  2
 3JU  Var_03    H27  CAA  CAW  CAY   100.02  30.0  2
 3JU  Var_04    N    CAT  CAN  CBC   171.37  30.0  3
 3JU  Var_05    CAV  CAM  NAR  C     174.78  30.0  3
 3JU  Var_06    CAT  CAN  CBC  CAB    64.73  30.0  3
 3JU  Var_07    H4   CAC  CBC  CAB    61.83  30.0  3
 3JU  Var_08    H7   CAD  CBC  CAB    60.38  30.0  3
 3JU  Var_09    H1   CAB  CBC  CAC  -179.57  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
 3JU  chir_01  CG  CD2  OD1  CB  positiv
 3JU  chir_02  CA  N    C    CB  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
 3JU  plan-1  CAX  0.020
 3JU  plan-1  CAY  0.020
 3JU  plan-1  SAS  0.020
 3JU  plan-1  CAL  0.020
 3JU  plan-1  NAQ  0.020
 3JU  plan-1  CAW  0.020
 3JU  plan-1  CAA  0.020
 3JU  plan-1  H26  0.020
 3JU  plan-2  CAM  0.020
 3JU  plan-2  CAV  0.020
 3JU  plan-2  CAI  0.020
 3JU  plan-2  CAK  0.020
 3JU  plan-2  CAH  0.020
 3JU  plan-2  CAJ  0.020
 3JU  plan-2  CAX  0.020
 3JU  plan-2  CAY  0.020
 3JU  plan-2  H22  0.020
 3JU  plan-2  H23  0.020
 3JU  plan-2  H24  0.020
 3JU  plan-2  H25  0.020
 3JU  plan-3  CA   0.020
 3JU  plan-3  C    0.020
 3JU  plan-3  O    0.020
 3JU  plan-3  NAR  0.020
 3JU  plan-3  CAM  0.020
 3JU  plan-3  H19  0.020
 3JU  plan-4  CAN  0.020
 3JU  plan-4  CAT  0.020
 3JU  plan-4  OAE  0.020
 3JU  plan-4  N    0.020
 3JU  plan-4  CD2  0.020
 3JU  plan-4  CA   0.020

