# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:35:41 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1c3scnc3
#
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
 3JV  3JV  (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(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 PERFECT
;

data_comp_3JV
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
 3JV  CAB  C  CH3   0  -0.643  -5.5438  -2.7154   0.2812
 3JV  CBC  C  CT    0  -0.083  -6.0401  -1.6789  -0.7280
 3JV  CAC  C  CH3   0  -0.639  -5.5757  -2.0371  -2.1414
 3JV  CAD  C  CH3   0  -0.640  -7.5726  -1.6818  -0.7145
 3JV  CAN  C  CH2   0  -0.574  -5.6050  -0.2615  -0.3278
 3JV  CAT  C  C     0   0.584  -4.1234   0.0265  -0.2095
 3JV  OAE  O  O     0  -0.494  -3.2369  -0.7438  -0.5593
 3JV  N    N  NT    0  -0.479  -3.8055   1.2263   0.3152
 3JV  CD2  C  CH2   0  -0.293  -4.7223   2.2807   0.7179
 3JV  CG   C  CH1   0  -0.005  -3.8391   3.5241   0.7045
 3JV  OD1  O  OH1   0  -0.668  -3.6497   4.0277  -0.5978
 3JV  CB   C  CH2   0  -0.494  -2.5092   2.9670   1.1847
 3JV  CA   C  CH1   0  -0.166  -2.4161   1.5992   0.4940
 3JV  C    C  C     0   0.569  -1.6852   0.5953   1.3764
 3JV  O    O  O     0  -0.497  -2.1941   0.1391   2.3882
 3JV  NAR  N  NH1   0  -0.635  -0.4292   0.3230   1.0021
 3JV  CAM  C  CH2   0  -0.318   0.4180  -0.5875   1.7501
 3JV  CAW  C  CR6   0   0.063   1.7718  -0.6718   1.1047
 3JV  CAL  C  CR16  0  -0.328   2.7784   0.2197   1.4570
 3JV  CAV  C  CR6   0   0.100   4.0369   0.1945   0.8643
 3JV  CAA  C  CH3   0  -0.754   5.0833   1.1705   1.3178
 3JV  CAH  C  CR16  0  -0.295   2.0334  -1.6191   0.1228
 3JV  CAI  C  CR16  0  -0.274   3.2758  -1.6600  -0.4868
 3JV  CAY  C  CR6   0   0.056   4.2851  -0.7648  -0.1297
 3JV  CAX  C  CR5   0  -0.302   5.5883  -0.9016  -0.7896
 3JV  SAS  S  S2    0   0.227   6.4157   0.3863  -1.5855
 3JV  CAJ  C  CR15  0  -0.214   7.6547  -0.7071  -2.0454
 3JV  NAQ  N  N     0  -0.356   7.4790  -1.9263  -1.6498
 3JV  CAK  C  CR15  0  -0.024   6.3190  -2.0437  -0.9465
 3JV  H1   H  HCH3  0   0.219  -5.9379  -3.7041   0.0356
 3JV  H2   H  HCH3  0   0.234  -4.4575  -2.7842   0.2959
 3JV  H3   H  HCH3  0   0.217  -5.8787  -2.4707   1.2921
 3JV  H4   H  HCH3  0   0.217  -5.9927  -3.0006  -2.4423
 3JV  H5   H  HCH3  0   0.215  -5.9192  -1.2928  -2.8640
 3JV  H6   H  HCH3  0   0.235  -4.4925  -2.1034  -2.2150
 3JV  H7   H  HCH3  0   0.222  -7.9657  -1.4343   0.2744
 3JV  H8   H  HCH3  0   0.222  -7.9774  -0.9567  -1.4247
 3JV  H9   H  HCH3  0   0.227  -7.9611  -2.6656  -0.9866
 3JV  H10  H  HCH2  0   0.271  -6.0246   0.4510  -1.0489
 3JV  H11  H  HCH2  0   0.265  -6.0787  -0.0092   0.6268
 3JV  H12  H  HCH2  0   0.264  -5.5676   2.3682   0.0344
 3JV  H13  H  HCH2  0   0.246  -5.1195   2.1065   1.7228
 3JV  H14  H  HCH1  0   0.244  -4.2331   4.2913   1.3801
 3JV  H15  H  HOH1  0   0.453  -4.4987   4.3246  -0.9398
 3JV  H16  H  HCH2  0   0.272  -1.6645   3.6137   0.9500
 3JV  H17  H  HCH2  0   0.261  -2.5496   2.8423   2.2681
 3JV  H18  H  HCH1  0   0.271  -1.9132   1.6895  -0.4745
 3JV  H19  H  HNH1  0   0.404  -0.0995   0.6612   0.1127
 3JV  H20  H  HCH2  0   0.256   0.5139  -0.2359   2.7795
 3JV  H21  H  HCH2  0   0.255  -0.0401  -1.5794   1.7921
 3JV  H22  H  HCR6  0   0.251   2.5870   0.9508   2.2349
 3JV  H23  H  HCH3  0   0.251   6.0527   0.6931   1.4622
 3JV  H24  H  HCH3  0   0.253   5.2234   1.9784   0.5974
 3JV  H25  H  HCH3  0   0.258   4.7939   1.6303   2.2616
 3JV  H26  H  HCR6  0   0.257   1.2678  -2.3275  -0.1697
 3JV  H27  H  HCR6  0   0.258   3.4644  -2.3916  -1.2622
 3JV  H28  H  HCR5  0   0.305   8.5065  -0.3703  -2.6201
 3JV  H29  H  HCR5  0   0.275   6.0322  -3.0028  -0.5373

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
 3JV  NAQ  CAJ  aromatic  1.294  0.020  1.294
 3JV  NAQ  CAK  aromatic  1.362  0.020  1.362
 3JV  CAJ  SAS  aromatic  1.715  0.020  1.715
 3JV  CAK  CAX  aromatic  1.365  0.020  1.365
 3JV  SAS  CAX  aromatic  1.725  0.020  1.725
 3JV  CAX  CAY  single    1.467  0.020  1.467
 3JV  CAY  CAV  aromatic  1.404  0.020  1.404
 3JV  CAY  CAI  aromatic  1.396  0.020  1.396
 3JV  CAA  CAV  single    1.501  0.020  1.501
 3JV  CAV  CAL  aromatic  1.391  0.020  1.391
 3JV  CAI  CAH  aromatic  1.384  0.020  1.384
 3JV  CAL  CAW  aromatic  1.390  0.020  1.390
 3JV  CAH  CAW  aromatic  1.389  0.020  1.389
 3JV  CAW  CAM  single    1.502  0.020  1.502
 3JV  CAM  NAR  single    1.451  0.020  1.451
 3JV  NAR  C    single    1.339  0.020  1.339
 3JV  CB   CA   single    1.535  0.020  1.535
 3JV  CB   CG   single    1.520  0.020  1.520
 3JV  C    O    double    1.221  0.020  1.221
 3JV  C    CA   single    1.523  0.020  1.523
 3JV  CA   N    single    1.450  0.020  1.450
 3JV  CG   OD1  single    1.409  0.020  1.409
 3JV  CG   CD2  single    1.525  0.020  1.525
 3JV  N    CD2  single    1.454  0.020  1.454
 3JV  N    CAT  single    1.348  0.020  1.348
 3JV  OAE  CAT  double    1.225  0.020  1.225
 3JV  CAT  CAN  single    1.514  0.020  1.514
 3JV  CAC  CBC  single    1.530  0.020  1.530
 3JV  CAN  CBC  single    1.536  0.020  1.536
 3JV  CBC  CAB  single    1.529  0.020  1.529
 3JV  CBC  CAD  single    1.533  0.020  1.533
 3JV  CAB  H1   single    0.970  0.020  1.090
 3JV  CAB  H2   single    0.970  0.020  1.090
 3JV  CAB  H3   single    0.970  0.020  1.090
 3JV  CAC  H4   single    0.970  0.020  1.090
 3JV  CAC  H5   single    0.970  0.020  1.090
 3JV  CAC  H6   single    0.970  0.020  1.090
 3JV  CAD  H7   single    0.970  0.020  1.090
 3JV  CAD  H8   single    0.970  0.020  1.090
 3JV  CAD  H9   single    0.970  0.020  1.090
 3JV  CAN  H10  single    0.970  0.020  1.090
 3JV  CAN  H11  single    0.970  0.020  1.090
 3JV  CD2  H12  single    0.970  0.020  1.090
 3JV  CD2  H13  single    0.970  0.020  1.090
 3JV  CG   H14  single    0.970  0.020  1.090
 3JV  OD1  H15  single    0.850  0.020  0.980
 3JV  CB   H16  single    0.970  0.020  1.090
 3JV  CB   H17  single    0.970  0.020  1.090
 3JV  CA   H18  single    0.970  0.020  1.090
 3JV  NAR  H19  single    0.860  0.020  1.020
 3JV  CAM  H20  single    0.970  0.020  1.090
 3JV  CAM  H21  single    0.970  0.020  1.090
 3JV  CAL  H22  single    0.930  0.020  1.080
 3JV  CAA  H23  single    0.970  0.020  1.090
 3JV  CAA  H24  single    0.970  0.020  1.090
 3JV  CAA  H25  single    0.970  0.020  1.090
 3JV  CAH  H26  single    0.930  0.020  1.080
 3JV  CAI  H27  single    0.930  0.020  1.080
 3JV  CAJ  H28  single    0.930  0.020  1.080
 3JV  CAK  H29  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
 3JV  H3   CAB  H2   107.91  3.000
 3JV  H3   CAB  H1   107.46  3.000
 3JV  H2   CAB  H1   107.80  3.000
 3JV  H3   CAB  CBC  111.06  3.000
 3JV  H2   CAB  CBC  112.06  3.000
 3JV  H1   CAB  CBC  110.36  3.000
 3JV  CAN  CBC  CAD  106.42  3.000
 3JV  CAD  CBC  CAC  108.13  3.000
 3JV  CAN  CBC  CAC  111.76  3.000
 3JV  CAD  CBC  CAB  108.50  3.000
 3JV  CAN  CBC  CAB  111.20  3.000
 3JV  CAC  CBC  CAB  110.63  3.000
 3JV  H6   CAC  H5   108.05  3.000
 3JV  H6   CAC  H4   107.93  3.000
 3JV  H5   CAC  H4   107.38  3.000
 3JV  H6   CAC  CBC  112.27  3.000
 3JV  H5   CAC  CBC  110.85  3.000
 3JV  H4   CAC  CBC  110.19  3.000
 3JV  H9   CAD  H8   107.70  3.000
 3JV  H9   CAD  H7   107.55  3.000
 3JV  H8   CAD  H7   107.74  3.000
 3JV  H9   CAD  CBC  110.80  3.000
 3JV  H8   CAD  CBC  111.31  3.000
 3JV  H7   CAD  CBC  111.55  3.000
 3JV  H11  CAN  H10  104.94  3.000
 3JV  H11  CAN  CAT  108.14  3.000
 3JV  H10  CAN  CAT  107.59  3.000
 3JV  H11  CAN  CBC  108.49  3.000
 3JV  H10  CAN  CBC  108.65  3.000
 3JV  CAT  CAN  CBC  118.24  3.000
 3JV  N    CAT  OAE  120.01  3.000
 3JV  OAE  CAT  CAN  124.48  3.000
 3JV  N    CAT  CAN  115.51  3.000
 3JV  CA   N    CD2  112.56  3.000
 3JV  CD2  N    CAT  127.21  3.000
 3JV  CA   N    CAT  120.21  3.000
 3JV  H13  CD2  H12  107.87  3.000
 3JV  H13  CD2  CG   110.36  3.000
 3JV  H12  CD2  CG   112.21  3.000
 3JV  H13  CD2  N    111.57  3.000
 3JV  H12  CD2  N    111.92  3.000
 3JV  CG   CD2  N    102.92  3.000
 3JV  H14  CG   CB   112.12  3.000
 3JV  H14  CG   OD1  111.59  3.000
 3JV  CB   CG   OD1  107.78  3.000
 3JV  H14  CG   CD2  110.93  3.000
 3JV  OD1  CG   CD2  112.17  3.000
 3JV  CB   CG   CD2  101.84  3.000
 3JV  H15  OD1  CG   108.67  3.000
 3JV  H17  CB   H16  108.08  3.000
 3JV  H17  CB   CA   110.31  3.000
 3JV  H16  CB   CA   112.64  3.000
 3JV  H17  CB   CG   108.85  3.000
 3JV  H16  CB   CG   113.13  3.000
 3JV  CA   CB   CG   103.74  3.000
 3JV  H18  CA   C    110.26  3.000
 3JV  H18  CA   CB   110.63  3.000
 3JV  C    CA   CB   110.84  3.000
 3JV  H18  CA   N    110.62  3.000
 3JV  C    CA   N    111.21  3.000
 3JV  CB   CA   N    103.09  3.000
 3JV  NAR  C    O    123.15  3.000
 3JV  O    C    CA   121.75  3.000
 3JV  NAR  C    CA   114.98  3.000
 3JV  H19  NAR  CAM  118.35  3.000
 3JV  H19  NAR  C    119.06  3.000
 3JV  CAM  NAR  C    122.09  3.000
 3JV  H21  CAM  H20  107.01  3.000
 3JV  H21  CAM  CAW  110.07  3.000
 3JV  H20  CAM  CAW  110.12  3.000
 3JV  H21  CAM  NAR  110.14  3.000
 3JV  H20  CAM  NAR  109.58  3.000
 3JV  CAW  CAM  NAR  109.87  3.000
 3JV  CAH  CAW  CAL  118.69  3.000
 3JV  CAH  CAW  CAM  120.77  3.000
 3JV  CAL  CAW  CAM  120.52  3.000
 3JV  H22  CAL  CAV  118.51  3.000
 3JV  H22  CAL  CAW  119.10  3.000
 3JV  CAV  CAL  CAW  122.38  3.000
 3JV  CAY  CAV  CAA  122.34  3.000
 3JV  CAA  CAV  CAL  119.35  3.000
 3JV  CAY  CAV  CAL  118.30  3.000
 3JV  H25  CAA  H24  107.07  3.000
 3JV  H25  CAA  H23  107.84  3.000
 3JV  H24  CAA  H23  107.31  3.000
 3JV  H25  CAA  CAV  110.55  3.000
 3JV  H24  CAA  CAV  111.80  3.000
 3JV  H23  CAA  CAV  112.04  3.000
 3JV  H26  CAH  CAI  119.74  3.000
 3JV  H26  CAH  CAW  120.24  3.000
 3JV  CAI  CAH  CAW  120.02  3.000
 3JV  H27  CAI  CAY  119.39  3.000
 3JV  H27  CAI  CAH  119.45  3.000
 3JV  CAY  CAI  CAH  121.16  3.000
 3JV  CAX  CAY  CAI  117.87  3.000
 3JV  CAI  CAY  CAV  119.45  3.000
 3JV  CAX  CAY  CAV  122.64  3.000
 3JV  CAK  CAX  SAS  108.35  3.000
 3JV  SAS  CAX  CAY  124.32  3.000
 3JV  CAK  CAX  CAY  127.25  3.000
 3JV  CAJ  SAS  CAX   89.67  3.000
 3JV  H28  CAJ  NAQ  124.27  3.000
 3JV  H28  CAJ  SAS  120.86  3.000
 3JV  NAQ  CAJ  SAS  114.87  3.000
 3JV  CAK  NAQ  CAJ  110.79  3.000
 3JV  H29  CAK  NAQ  119.86  3.000
 3JV  H29  CAK  CAX  123.82  3.000
 3JV  NAQ  CAK  CAX  116.32  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
 3JV  CONST_01  CAY  CAV  CAL  CAW     0.00   0.0  0
 3JV  CONST_02  CAY  CAI  CAH  CAW     0.00   0.0  0
 3JV  CONST_03  CAX  CAY  CAV  CAL   180.00   0.0  0
 3JV  CONST_04  CAI  CAY  CAV  CAL     0.00   0.0  0
 3JV  CONST_05  CAI  CAH  CAW  CAL     0.00   0.0  0
 3JV  CONST_08  CAH  CAI  CAY  CAV     0.00   0.0  0
 3JV  CONST_09  CAH  CAW  CAL  CAV     0.00   0.0  0
 3JV  CONST_10  CAX  CAY  CAI  CAH   180.00   0.0  0
 3JV  CONST_13  NAQ  CAK  CAX  CAY   180.00   0.0  0
 3JV  CONST_14  CAJ  SAS  CAX  CAY   180.00   0.0  0
 3JV  CONST_15  CAJ  NAQ  CAK  CAX     0.00   0.0  0
 3JV  CONST_16  NAQ  CAJ  SAS  CAX     0.00   0.0  0
 3JV  CONST_17  CAK  NAQ  CAJ  SAS     0.00   0.0  0
 3JV  CONST_18  NAQ  CAK  CAX  SAS     0.00   0.0  0
 3JV  CONST_19  CAK  CAX  SAS  CAJ     0.00   0.0  0
 3JV  CONST_20  CAV  CAL  CAW  CAM   180.00   0.0  0
 3JV  CONST_21  CAI  CAH  CAW  CAM   180.00   0.0  0
 3JV  CONST_22  CAA  CAV  CAL  CAW   180.00   0.0  0
 3JV  CONST_23  CAX  CAY  CAV  CAA     0.00   0.0  0
 3JV  CONST_24  CAI  CAY  CAV  CAA   180.00   0.0  0
 3JV  CONST_25  H27  CAI  CAH  CAW   180.00   0.0  0
 3JV  CONST_26  H26  CAH  CAW  CAL   180.00   0.0  0
 3JV  CONST_27  H22  CAL  CAW  CAH   180.00   0.0  0
 3JV  CONST_28  H29  CAK  CAX  CAY     0.00   0.0  0
 3JV  CONST_29  H28  CAJ  SAS  CAX   180.00   0.0  0
 3JV  CONST_30  CA   N    CAT  CAN   180.00   0.0  0
 3JV  CONST_31  CD2  N    CAT  CAN     0.00   0.0  0
 3JV  CONST_32  CA   N    CAT  OAE     0.00   0.0  0
 3JV  CONST_33  CD2  N    CAT  OAE   180.00   0.0  0
 3JV  CONST_34  CAM  NAR  C    CA    180.00   0.0  0
 3JV  CONST_35  H19  NAR  C    CA      0.00   0.0  0
 3JV  CONST_36  CAM  NAR  C    O       0.00   0.0  0
 3JV  Var_01    CA   N    CD2  CG     19.32  30.0  1
 3JV  Var_02    CAL  CAW  CAM  NAR    88.47  30.0  2
 3JV  Var_03    H23  CAA  CAV  CAL   135.06  30.0  2
 3JV  Var_04    N    CAT  CAN  CBC  -171.46  30.0  2
 3JV  Var_05    CAW  CAM  NAR  C    -178.97  30.0  1
 3JV  Var_06    CAT  CAN  CBC  CAB    59.95  30.0  2
 3JV  Var_07    H4   CAC  CBC  CAB    61.90  30.0  3
 3JV  Var_08    H7   CAD  CBC  CAB    59.80  30.0  3
 3JV  Var_09    H1   CAB  CBC  CAC   -60.45  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
 3JV  chir_01  CG  CB  OD1  CD2  negativ
 3JV  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
 3JV  plan-1  CAY  0.020
 3JV  plan-1  CAX  0.020
 3JV  plan-1  SAS  0.020
 3JV  plan-1  CAJ  0.020
 3JV  plan-1  NAQ  0.020
 3JV  plan-1  CAK  0.020
 3JV  plan-1  H28  0.020
 3JV  plan-1  H29  0.020
 3JV  plan-2  CAM  0.020
 3JV  plan-2  CAW  0.020
 3JV  plan-2  CAL  0.020
 3JV  plan-2  CAV  0.020
 3JV  plan-2  CAA  0.020
 3JV  plan-2  CAH  0.020
 3JV  plan-2  CAI  0.020
 3JV  plan-2  CAY  0.020
 3JV  plan-2  CAX  0.020
 3JV  plan-2  H22  0.020
 3JV  plan-2  H26  0.020
 3JV  plan-2  H27  0.020
 3JV  plan-3  CA   0.020
 3JV  plan-3  C    0.020
 3JV  plan-3  O    0.020
 3JV  plan-3  NAR  0.020
 3JV  plan-3  CAM  0.020
 3JV  plan-3  H19  0.020
 3JV  plan-4  CAN  0.020
 3JV  plan-4  CAT  0.020
 3JV  plan-4  OAE  0.020
 3JV  plan-4  N    0.020
 3JV  plan-4  CD2  0.020
 3JV  plan-4  CA   0.020

