# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 21:51:58 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3
#
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
 3JT  3JT  (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide  ligand  55  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3JT
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
 3JT  CAA  C  CH3   0  -0.639   7.9005  -0.5832  -0.9074
 3JT  CBB  C  CT    0  -0.083   6.6069  -1.1479  -0.3095
 3JT  CAB  C  CH3   0  -0.643   6.1106  -2.2816  -1.2074
 3JT  CAC  C  CH3   0  -0.642   6.9221  -1.6668   1.0951
 3JT  CAN  C  CH2   0  -0.575   5.6030   0.0129  -0.2710
 3JT  CAT  C  C     0   0.585   4.2087  -0.2563   0.2539
 3JT  OAD  O  O     0  -0.496   3.8488  -1.3112   0.7626
 3JT  N    N  NT    0  -0.478   3.3407   0.7691   0.1453
 3JT  CD2  C  CH2   0  -0.294   3.6037   2.0983  -0.3813
 3JT  CG   C  CH1   0  -0.002   2.5126   2.9432   0.2682
 3JT  OD1  O  OH1   0  -0.668   2.8191   3.2685   1.6042
 3JT  CB   C  CH2   0  -0.498   1.3403   1.9771   0.2818
 3JT  CA   C  CH1   0  -0.169   1.9848   0.6269   0.6330
 3JT  C    C  C     0   0.565   1.2451  -0.5016  -0.0709
 3JT  O    O  O     0  -0.494   1.4050  -0.7282  -1.2593
 3JT  NAR  N  NH1   0  -0.625   0.3586  -1.1434   0.7061
 3JT  CAM  C  CH2   0  -0.387  -0.6036  -2.1076   0.2218
 3JT  CAV  C  CR6   0   0.112  -1.9827  -1.5126   0.0884
 3JT  CAH  C  CR16  0  -0.272  -2.2240  -0.4715  -0.8059
 3JT  CAJ  C  CR16  0  -0.302  -3.4796   0.0996  -0.9089
 3JT  CAG  C  CR16  0  -0.289  -3.0383  -1.9726   0.8663
 3JT  CAI  C  CR16  0  -0.302  -4.3022  -1.4127   0.7597
 3JT  CAW  C  CR6   0   0.134  -4.5408  -0.3604  -0.1239
 3JT  CAX  C  CR5   0  -0.274  -5.8680   0.2432  -0.2038
 3JT  SAS  S  S2    0   0.223  -6.4530   1.0387  -1.6189
 3JT  CAK  C  CR15  0  -0.213  -7.9293   1.3699  -0.8091
 3JT  NAQ  N  N     0  -0.353  -7.9942   0.9290   0.4054
 3JT  CAL  C  CR15  0  -0.043  -6.8410   0.2952   0.7540
 3JT  H1   H  HCH3  0   0.222   7.7461  -0.2104  -1.9226
 3JT  H2   H  HCH3  0   0.222   8.2857   0.2431  -0.3055
 3JT  H3   H  HCH3  0   0.227   8.6754  -1.3511  -0.9511
 3JT  H4   H  HCH3  0   0.219   6.8722  -3.0596  -1.2978
 3JT  H5   H  HCH3  0   0.234   5.2060  -2.7460  -0.8184
 3JT  H6   H  HCH3  0   0.217   5.8947  -1.9159  -2.2143
 3JT  H7   H  HCH3  0   0.218   7.7103  -2.4214   1.0515
 3JT  H8   H  HCH3  0   0.215   7.2797  -0.8569   1.7361
 3JT  H9   H  HCH3  0   0.236   6.0550  -2.1169   1.5725
 3JT  H10  H  HCH2  0   0.270   6.0307   0.8220   0.3341
 3JT  H11  H  HCH2  0   0.266   5.5106   0.4319  -1.2795
 3JT  H12  H  HCH2  0   0.264   4.6038   2.4515  -0.1273
 3JT  H13  H  HCH2  0   0.247   3.5052   2.1248  -1.4711
 3JT  H14  H  HCH1  0   0.244   2.3007   3.8380  -0.3275
 3JT  H15  H  HOH1  0   0.453   3.6064   3.8221   1.6131
 3JT  H16  H  HCH2  0   0.274   0.5549   2.2618   0.9808
 3JT  H17  H  HCH2  0   0.261   0.9047   1.9418  -0.7187
 3JT  H18  H  HCH1  0   0.274   1.9814   0.4674   1.7162
 3JT  H19  H  HNH1  0   0.403   0.2870  -0.8739   1.6744
 3JT  H20  H  HCH2  0   0.271  -0.2555  -2.4866  -0.7386
 3JT  H21  H  HCH2  0   0.273  -0.6294  -2.9541   0.9095
 3JT  H22  H  HCR6  0   0.256  -1.4229  -0.0977  -1.4321
 3JT  H23  H  HCR6  0   0.256  -3.6256   0.9210  -1.6003
 3JT  H24  H  HCR6  0   0.260  -2.8785  -2.7855   1.5645
 3JT  H25  H  HCR6  0   0.258  -5.1084  -1.8082   1.3639
 3JT  H26  H  HCR5  0   0.306  -8.7245   1.9091  -1.3050
 3JT  H27  H  HCR5  0   0.276  -6.7382  -0.1127   1.7502

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
 3JT  NAQ  CAK  aromatic  1.294  0.020  1.294
 3JT  NAQ  CAL  aromatic  1.361  0.020  1.361
 3JT  CAK  SAS  aromatic  1.716  0.020  1.716
 3JT  CAL  CAX  aromatic  1.366  0.020  1.366
 3JT  SAS  CAX  aromatic  1.726  0.020  1.726
 3JT  CAX  CAW  single    1.460  0.020  1.460
 3JT  CAW  CAJ  aromatic  1.398  0.020  1.398
 3JT  CAW  CAI  aromatic  1.395  0.020  1.395
 3JT  CAJ  CAH  aromatic  1.383  0.020  1.383
 3JT  CAI  CAG  aromatic  1.387  0.020  1.387
 3JT  CAH  CAV  aromatic  1.394  0.020  1.394
 3JT  CAG  CAV  aromatic  1.390  0.020  1.390
 3JT  CAV  CAM  single    1.508  0.020  1.508
 3JT  CAM  NAR  single    1.446  0.020  1.446
 3JT  NAR  C    single    1.342  0.020  1.342
 3JT  CB   CA   single    1.537  0.020  1.537
 3JT  CB   CG   single    1.519  0.020  1.519
 3JT  C    O    double    1.220  0.020  1.220
 3JT  C    CA   single    1.522  0.020  1.522
 3JT  CA   N    single    1.448  0.020  1.448
 3JT  CG   OD1  single    1.409  0.020  1.409
 3JT  CG   CD2  single    1.525  0.020  1.525
 3JT  N    CD2  single    1.454  0.020  1.454
 3JT  N    CAT  single    1.348  0.020  1.348
 3JT  OAD  CAT  double    1.225  0.020  1.225
 3JT  CAT  CAN  single    1.514  0.020  1.514
 3JT  CAC  CBB  single    1.530  0.020  1.530
 3JT  CAN  CBB  single    1.535  0.020  1.535
 3JT  CBB  CAB  single    1.529  0.020  1.529
 3JT  CBB  CAA  single    1.533  0.020  1.533
 3JT  CAA  H1   single    0.970  0.020  1.090
 3JT  CAA  H2   single    0.970  0.020  1.090
 3JT  CAA  H3   single    0.970  0.020  1.090
 3JT  CAB  H4   single    0.970  0.020  1.090
 3JT  CAB  H5   single    0.970  0.020  1.090
 3JT  CAB  H6   single    0.970  0.020  1.090
 3JT  CAC  H7   single    0.970  0.020  1.090
 3JT  CAC  H8   single    0.970  0.020  1.090
 3JT  CAC  H9   single    0.970  0.020  1.090
 3JT  CAN  H10  single    0.970  0.020  1.090
 3JT  CAN  H11  single    0.970  0.020  1.090
 3JT  CD2  H12  single    0.970  0.020  1.090
 3JT  CD2  H13  single    0.970  0.020  1.090
 3JT  CG   H14  single    0.970  0.020  1.090
 3JT  OD1  H15  single    0.850  0.020  0.980
 3JT  CB   H16  single    0.970  0.020  1.090
 3JT  CB   H17  single    0.970  0.020  1.090
 3JT  CA   H18  single    0.970  0.020  1.090
 3JT  NAR  H19  single    0.860  0.020  1.020
 3JT  CAM  H20  single    0.970  0.020  1.090
 3JT  CAM  H21  single    0.970  0.020  1.090
 3JT  CAH  H22  single    0.930  0.020  1.080
 3JT  CAJ  H23  single    0.930  0.020  1.080
 3JT  CAG  H24  single    0.930  0.020  1.080
 3JT  CAI  H25  single    0.930  0.020  1.080
 3JT  CAK  H26  single    0.930  0.020  1.080
 3JT  CAL  H27  single    0.930  0.020  1.080

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
 3JT  H3   CAA  H2   107.68  3.000
 3JT  H3   CAA  H1   107.65  3.000
 3JT  H2   CAA  H1   107.67  3.000
 3JT  H3   CAA  CBB  110.82  3.000
 3JT  H2   CAA  CBB  111.18  3.000
 3JT  H1   CAA  CBB  111.65  3.000
 3JT  CAN  CBB  CAC  111.60  3.000
 3JT  CAN  CBB  CAB  111.29  3.000
 3JT  CAC  CBB  CAB  110.76  3.000
 3JT  CAB  CBB  CAA  108.54  3.000
 3JT  CAN  CBB  CAA  106.44  3.000
 3JT  CAC  CBB  CAA  108.01  3.000
 3JT  H6   CAB  H5   107.93  3.000
 3JT  H6   CAB  H4   107.45  3.000
 3JT  H5   CAB  H4   107.76  3.000
 3JT  H6   CAB  CBB  110.92  3.000
 3JT  H5   CAB  CBB  112.10  3.000
 3JT  H4   CAB  CBB  110.51  3.000
 3JT  H9   CAC  H8   108.07  3.000
 3JT  H9   CAC  H7   107.88  3.000
 3JT  H8   CAC  H7   107.42  3.000
 3JT  H9   CAC  CBB  112.27  3.000
 3JT  H8   CAC  CBB  110.76  3.000
 3JT  H7   CAC  CBB  110.26  3.000
 3JT  H11  CAN  H10  104.98  3.000
 3JT  H11  CAN  CAT  108.02  3.000
 3JT  H10  CAN  CAT  107.39  3.000
 3JT  H11  CAN  CBB  108.74  3.000
 3JT  H10  CAN  CBB  108.45  3.000
 3JT  CAT  CAN  CBB  118.46  3.000
 3JT  N    CAT  OAD  119.95  3.000
 3JT  OAD  CAT  CAN  124.58  3.000
 3JT  N    CAT  CAN  115.46  3.000
 3JT  CA   N    CD2  112.41  3.000
 3JT  CD2  N    CAT  127.47  3.000
 3JT  CA   N    CAT  120.08  3.000
 3JT  H13  CD2  H12  107.85  3.000
 3JT  H13  CD2  CG   110.26  3.000
 3JT  H12  CD2  CG   112.17  3.000
 3JT  H13  CD2  N    111.51  3.000
 3JT  H12  CD2  N    112.19  3.000
 3JT  CG   CD2  N    102.88  3.000
 3JT  H14  CG   CB   112.02  3.000
 3JT  H14  CG   OD1  111.66  3.000
 3JT  CB   CG   OD1  107.83  3.000
 3JT  H14  CG   CD2  111.05  3.000
 3JT  OD1  CG   CD2  112.10  3.000
 3JT  CB   CG   CD2  101.74  3.000
 3JT  H15  OD1  CG   108.64  3.000
 3JT  H17  CB   H16  107.99  3.000
 3JT  H17  CB   CA   110.39  3.000
 3JT  H16  CB   CA   112.66  3.000
 3JT  H17  CB   CG   108.68  3.000
 3JT  H16  CB   CG   113.32  3.000
 3JT  CA   CB   CG   103.72  3.000
 3JT  H18  CA   C    110.37  3.000
 3JT  H18  CA   CB   110.66  3.000
 3JT  C    CA   CB   109.99  3.000
 3JT  H18  CA   N    110.52  3.000
 3JT  C    CA   N    111.85  3.000
 3JT  CB   CA   N    103.26  3.000
 3JT  NAR  C    O    124.16  3.000
 3JT  O    C    CA   121.63  3.000
 3JT  NAR  C    CA   114.06  3.000
 3JT  H19  NAR  CAM  116.93  3.000
 3JT  H19  NAR  C    118.38  3.000
 3JT  CAM  NAR  C    124.37  3.000
 3JT  H21  CAM  H20  107.05  3.000
 3JT  H21  CAM  CAV  109.90  3.000
 3JT  H20  CAM  CAV  110.58  3.000
 3JT  H21  CAM  NAR  108.79  3.000
 3JT  H20  CAM  NAR  108.34  3.000
 3JT  CAV  CAM  NAR  112.03  3.000
 3JT  CAG  CAV  CAH  118.36  3.000
 3JT  CAG  CAV  CAM  120.97  3.000
 3JT  CAH  CAV  CAM  120.66  3.000
 3JT  H22  CAH  CAJ  119.06  3.000
 3JT  H22  CAH  CAV  120.05  3.000
 3JT  CAJ  CAH  CAV  120.89  3.000
 3JT  H23  CAJ  CAW  120.37  3.000
 3JT  H23  CAJ  CAH  118.86  3.000
 3JT  CAW  CAJ  CAH  120.76  3.000
 3JT  H24  CAG  CAI  119.14  3.000
 3JT  H24  CAG  CAV  119.81  3.000
 3JT  CAI  CAG  CAV  121.05  3.000
 3JT  H25  CAI  CAW  120.13  3.000
 3JT  H25  CAI  CAG  119.24  3.000
 3JT  CAW  CAI  CAG  120.62  3.000
 3JT  CAX  CAW  CAI  120.13  3.000
 3JT  CAI  CAW  CAJ  118.31  3.000
 3JT  CAX  CAW  CAJ  121.55  3.000
 3JT  CAL  CAX  SAS  108.42  3.000
 3JT  SAS  CAX  CAW  122.93  3.000
 3JT  CAL  CAX  CAW  128.66  3.000
 3JT  CAK  SAS  CAX   89.64  3.000
 3JT  H26  CAK  NAQ  124.31  3.000
 3JT  H26  CAK  SAS  120.83  3.000
 3JT  NAQ  CAK  SAS  114.86  3.000
 3JT  CAL  NAQ  CAK  110.89  3.000
 3JT  H27  CAL  NAQ  119.48  3.000
 3JT  H27  CAL  CAX  124.31  3.000
 3JT  NAQ  CAL  CAX  116.20  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
 3JT  CONST_01  CAW  CAJ  CAH  CAV     0.00   0.0  0
 3JT  CONST_02  CAW  CAI  CAG  CAV     0.00   0.0  0
 3JT  CONST_03  CAX  CAW  CAJ  CAH   180.00   0.0  0
 3JT  CONST_04  CAI  CAW  CAJ  CAH     0.00   0.0  0
 3JT  CONST_05  CAI  CAG  CAV  CAH     0.00   0.0  0
 3JT  CONST_08  CAG  CAI  CAW  CAJ     0.00   0.0  0
 3JT  CONST_09  CAG  CAV  CAH  CAJ     0.00   0.0  0
 3JT  CONST_10  CAX  CAW  CAI  CAG   180.00   0.0  0
 3JT  CONST_13  NAQ  CAL  CAX  CAW   180.00   0.0  0
 3JT  CONST_14  CAK  SAS  CAX  CAW   180.00   0.0  0
 3JT  CONST_15  CAK  NAQ  CAL  CAX     0.00   0.0  0
 3JT  CONST_16  NAQ  CAK  SAS  CAX     0.00   0.0  0
 3JT  CONST_17  CAL  NAQ  CAK  SAS     0.00   0.0  0
 3JT  CONST_18  NAQ  CAL  CAX  SAS     0.00   0.0  0
 3JT  CONST_19  CAL  CAX  SAS  CAK     0.00   0.0  0
 3JT  CONST_20  CAJ  CAH  CAV  CAM   180.00   0.0  0
 3JT  CONST_21  CAI  CAG  CAV  CAM   180.00   0.0  0
 3JT  CONST_22  H23  CAJ  CAH  CAV   180.00   0.0  0
 3JT  CONST_23  H25  CAI  CAG  CAV   180.00   0.0  0
 3JT  CONST_24  H24  CAG  CAV  CAH   180.00   0.0  0
 3JT  CONST_25  H22  CAH  CAV  CAG   180.00   0.0  0
 3JT  CONST_26  H27  CAL  CAX  CAW     0.00   0.0  0
 3JT  CONST_27  H26  CAK  SAS  CAX   180.00   0.0  0
 3JT  CONST_28  CA   N    CAT  CAN   180.00   0.0  0
 3JT  CONST_29  CD2  N    CAT  CAN     0.00   0.0  0
 3JT  CONST_30  CA   N    CAT  OAD     0.00   0.0  0
 3JT  CONST_31  CD2  N    CAT  OAD   180.00   0.0  0
 3JT  CONST_32  CAM  NAR  C    CA    180.00   0.0  0
 3JT  CONST_33  H19  NAR  C    CA      0.00   0.0  0
 3JT  CONST_34  CAM  NAR  C    O       0.00   0.0  0
 3JT  Var_01    CA   N    CD2  CG     20.55  30.0  1
 3JT  Var_02    CAH  CAV  CAM  NAR    63.21  30.0  2
 3JT  Var_03    N    CAT  CAN  CBB  -174.06  30.0  1
 3JT  Var_04    CAV  CAM  NAR  C    -101.49  30.0  1
 3JT  Var_05    CAT  CAN  CBB  CAA   178.85  30.0  3
 3JT  Var_06    H7   CAC  CBB  CAA   -57.67  30.0  3
 3JT  Var_07    H4   CAB  CBB  CAA    58.07  30.0  3
 3JT  Var_08    H1   CAA  CBB  CAB    58.85  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
 3JT  chir_01  CG  CB  OD1  CD2  negativ
 3JT  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
 3JT  plan-1  CAW  0.020
 3JT  plan-1  CAX  0.020
 3JT  plan-1  SAS  0.020
 3JT  plan-1  CAK  0.020
 3JT  plan-1  NAQ  0.020
 3JT  plan-1  CAL  0.020
 3JT  plan-1  H26  0.020
 3JT  plan-1  H27  0.020
 3JT  plan-2  CAM  0.020
 3JT  plan-2  CAV  0.020
 3JT  plan-2  CAH  0.020
 3JT  plan-2  CAJ  0.020
 3JT  plan-2  CAG  0.020
 3JT  plan-2  CAI  0.020
 3JT  plan-2  CAW  0.020
 3JT  plan-2  CAX  0.020
 3JT  plan-2  H22  0.020
 3JT  plan-2  H23  0.020
 3JT  plan-2  H24  0.020
 3JT  plan-2  H25  0.020
 3JT  plan-3  CA   0.020
 3JT  plan-3  C    0.020
 3JT  plan-3  O    0.020
 3JT  plan-3  NAR  0.020
 3JT  plan-3  CAM  0.020
 3JT  plan-3  H19  0.020
 3JT  plan-4  CAN  0.020
 3JT  plan-4  CAT  0.020
 3JT  plan-4  OAD  0.020
 3JT  plan-4  N    0.020
 3JT  plan-4  CD2  0.020
 3JT  plan-4  CA   0.020

