# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:13:56 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-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)c3ocnc3
#
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
 3JG  3JG  (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide  ligand  55  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3JG
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
 3JG  CAA  C  CH3   0  -0.640   6.7526  -1.2455  -1.7665
 3JG  CBB  C  CT    0  -0.083   5.7706  -1.4279  -0.6044
 3JG  CAB  C  CH3   0  -0.642   5.0033  -2.7331  -0.8266
 3JG  CAC  C  CH3   0  -0.641   6.5720  -1.4870   0.6977
 3JG  CAN  C  CH2   0  -0.576   4.8294  -0.2151  -0.6341
 3JG  CAT  C  C     0   0.586   3.7207  -0.1424   0.3944
 3JG  OAD  O  O     0  -0.498   3.5580  -0.9532   1.2986
 3JG  N    N  NT    0  -0.476   2.8796   0.9029   0.2684
 3JG  CD2  C  CH2   0  -0.296   2.9407   1.9786  -0.7054
 3JG  CG   C  CH1   0   0.004   2.1433   3.0882  -0.0276
 3JG  OD1  O  OH1   0  -0.668   2.8918   3.7441   0.9692
 3JG  CB   C  CH2   0  -0.499   1.0381   2.3028   0.6603
 3JG  CA   C  CH1   0  -0.173   1.7408   1.0258   1.1527
 3JG  C    C  C     0   0.561   0.8047  -0.1661   1.0153
 3JG  O    O  O     0  -0.478   0.6524  -0.7517  -0.0426
 3JG  NAR  N  NH1   0  -0.639   0.1020  -0.4584   2.1204
 3JG  CAM  C  CH2   0  -0.348  -0.9507  -1.4449   2.1100
 3JG  CAV  C  CR6   0   0.102  -2.1372  -1.0436   1.2686
 3JG  CAH  C  CR16  0  -0.271  -2.6284   0.2575   1.2922
 3JG  CAJ  C  CR16  0  -0.281  -3.7346   0.6181   0.5407
 3JG  CAG  C  CR16  0  -0.286  -2.7861  -1.9801   0.4708
 3JG  CAI  C  CR16  0  -0.307  -3.8945  -1.6313  -0.2807
 3JG  CAW  C  CR6   0  -0.010  -4.3848  -0.3243  -0.2587
 3JG  CAX  C  CR5   0   0.355  -5.5412   0.0255  -1.0630
 3JG  OAS  O  O     0  -0.402  -6.0203   1.2945  -1.0063
 3JG  CAK  C  CR15  0   0.162  -7.0648   1.3245  -1.8391
 3JG  NAQ  N  N     0  -0.411  -7.2995   0.2028  -2.4206
 3JG  CAL  C  CR15  0  -0.240  -6.3317  -0.6479  -1.9369
 3JG  H1   H  HCH3  0   0.222   6.2302  -1.2014  -2.7249
 3JG  H2   H  HCH3  0   0.222   7.3309  -0.3246  -1.6613
 3JG  H3   H  HCH3  0   0.227   7.4587  -2.0772  -1.8104
 3JG  H4   H  HCH3  0   0.218   5.6937  -3.5783  -0.8740
 3JG  H5   H  HCH3  0   0.234   4.2875  -2.9286  -0.0305
 3JG  H6   H  HCH3  0   0.216   4.4552  -2.7074  -1.7720
 3JG  H7   H  HCH3  0   0.218   7.2923  -2.3071   0.6621
 3JG  H8   H  HCH3  0   0.215   7.1353  -0.5629   0.8508
 3JG  H9   H  HCH3  0   0.234   5.9332  -1.6384   1.5652
 3JG  H10  H  HCH2  0   0.269   5.4329   0.6968  -0.5489
 3JG  H11  H  HCH2  0   0.266   4.3686  -0.1560  -1.6275
 3JG  H12  H  HCH2  0   0.265   3.9657   2.2811  -0.9205
 3JG  H13  H  HCH2  0   0.245   2.4697   1.6933  -1.6516
 3JG  H14  H  HCH1  0   0.242   1.7453   3.7934  -0.7656
 3JG  H15  H  HOH1  0   0.453   3.6248   4.2045   0.5488
 3JG  H16  H  HCH2  0   0.273   0.5613   2.8548   1.4694
 3JG  H17  H  HCH2  0   0.261   0.2681   2.0629  -0.0760
 3JG  H18  H  HCH1  0   0.277   2.0671   1.1358   2.1917
 3JG  H19  H  HNH1  0   0.407   0.2803   0.0485   2.9713
 3JG  H20  H  HCH2  0   0.259  -0.5641  -2.4070   1.7669
 3JG  H21  H  HCH2  0   0.279  -1.2657  -1.5873   3.1445
 3JG  H22  H  HCR6  0   0.251  -2.1408   1.0095   1.9007
 3JG  H23  H  HCR6  0   0.257  -4.0840   1.6411   0.5831
 3JG  H24  H  HCR6  0   0.256  -2.4184  -2.9983   0.4291
 3JG  H25  H  HCR6  0   0.253  -4.3721  -2.3833  -0.8959
 3JG  H26  H  HCR5  0   0.298  -7.5960   2.2582  -1.9416
 3JG  H27  H  HCR5  0   0.275  -6.2693  -1.6776  -2.2502

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
 3JG  NAQ  CAK  aromatic  1.285  0.020  1.285
 3JG  NAQ  CAL  aromatic  1.376  0.020  1.376
 3JG  CAK  OAS  aromatic  1.336  0.020  1.336
 3JG  CAL  CAX  aromatic  1.357  0.020  1.357
 3JG  OAS  CAX  aromatic  1.358  0.020  1.358
 3JG  CAX  CAW  single    1.451  0.020  1.451
 3JG  CAW  CAJ  aromatic  1.396  0.020  1.396
 3JG  CAW  CAI  aromatic  1.396  0.020  1.396
 3JG  CAJ  CAH  aromatic  1.385  0.020  1.385
 3JG  CAI  CAG  aromatic  1.384  0.020  1.384
 3JG  CAH  CAV  aromatic  1.391  0.020  1.391
 3JG  CAG  CAV  aromatic  1.391  0.020  1.391
 3JG  CAV  CAM  single    1.509  0.020  1.509
 3JG  CAM  NAR  single    1.443  0.020  1.443
 3JG  NAR  C    single    1.342  0.020  1.342
 3JG  CB   CA   single    1.538  0.020  1.538
 3JG  CB   CG   single    1.520  0.020  1.520
 3JG  C    O    double    1.219  0.020  1.219
 3JG  C    CA   single    1.522  0.020  1.522
 3JG  CA   N    single    1.447  0.020  1.447
 3JG  CG   OD1  single    1.409  0.020  1.409
 3JG  CG   CD2  single    1.525  0.020  1.525
 3JG  N    CD2  single    1.452  0.020  1.452
 3JG  N    CAT  single    1.348  0.020  1.348
 3JG  OAD  CAT  double    1.225  0.020  1.225
 3JG  CAT  CAN  single    1.514  0.020  1.514
 3JG  CAC  CBB  single    1.530  0.020  1.530
 3JG  CAN  CBB  single    1.536  0.020  1.536
 3JG  CBB  CAB  single    1.530  0.020  1.530
 3JG  CBB  CAA  single    1.532  0.020  1.532
 3JG  CAA  H1   single    0.970  0.020  1.090
 3JG  CAA  H2   single    0.970  0.020  1.090
 3JG  CAA  H3   single    0.970  0.020  1.090
 3JG  CAB  H4   single    0.970  0.020  1.090
 3JG  CAB  H5   single    0.970  0.020  1.090
 3JG  CAB  H6   single    0.970  0.020  1.090
 3JG  CAC  H7   single    0.970  0.020  1.090
 3JG  CAC  H8   single    0.970  0.020  1.090
 3JG  CAC  H9   single    0.970  0.020  1.090
 3JG  CAN  H10  single    0.970  0.020  1.090
 3JG  CAN  H11  single    0.970  0.020  1.090
 3JG  CD2  H12  single    0.970  0.020  1.090
 3JG  CD2  H13  single    0.970  0.020  1.090
 3JG  CG   H14  single    0.970  0.020  1.090
 3JG  OD1  H15  single    0.850  0.020  0.980
 3JG  CB   H16  single    0.970  0.020  1.090
 3JG  CB   H17  single    0.970  0.020  1.090
 3JG  CA   H18  single    0.970  0.020  1.090
 3JG  NAR  H19  single    0.860  0.020  1.020
 3JG  CAM  H20  single    0.970  0.020  1.090
 3JG  CAM  H21  single    0.970  0.020  1.090
 3JG  CAH  H22  single    0.930  0.020  1.080
 3JG  CAJ  H23  single    0.930  0.020  1.080
 3JG  CAG  H24  single    0.930  0.020  1.080
 3JG  CAI  H25  single    0.930  0.020  1.080
 3JG  CAK  H26  single    0.930  0.020  1.080
 3JG  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
 3JG  H3   CAA  H2   107.68  3.000
 3JG  H3   CAA  H1   107.74  3.000
 3JG  H2   CAA  H1   107.68  3.000
 3JG  H3   CAA  CBB  110.75  3.000
 3JG  H2   CAA  CBB  111.50  3.000
 3JG  H1   CAA  CBB  111.32  3.000
 3JG  CAN  CBB  CAC  111.59  3.000
 3JG  CAN  CBB  CAB  111.32  3.000
 3JG  CAC  CBB  CAB  110.69  3.000
 3JG  CAB  CBB  CAA  108.23  3.000
 3JG  CAN  CBB  CAA  106.50  3.000
 3JG  CAC  CBB  CAA  108.32  3.000
 3JG  H6   CAB  H5   107.89  3.000
 3JG  H6   CAB  H4   107.31  3.000
 3JG  H5   CAB  H4   107.96  3.000
 3JG  H6   CAB  CBB  110.91  3.000
 3JG  H5   CAB  CBB  112.14  3.000
 3JG  H4   CAB  CBB  110.45  3.000
 3JG  H9   CAC  H8   107.98  3.000
 3JG  H9   CAC  H7   107.99  3.000
 3JG  H8   CAC  H7   107.43  3.000
 3JG  H9   CAC  CBB  112.11  3.000
 3JG  H8   CAC  CBB  110.89  3.000
 3JG  H7   CAC  CBB  110.28  3.000
 3JG  H11  CAN  H10  104.88  3.000
 3JG  H11  CAN  CAT  107.76  3.000
 3JG  H10  CAN  CAT  108.07  3.000
 3JG  H11  CAN  CBB  108.52  3.000
 3JG  H10  CAN  CBB  108.54  3.000
 3JG  CAT  CAN  CBB  118.27  3.000
 3JG  N    CAT  OAD  119.96  3.000
 3JG  OAD  CAT  CAN  124.53  3.000
 3JG  N    CAT  CAN  115.52  3.000
 3JG  CA   N    CD2  112.33  3.000
 3JG  CD2  N    CAT  127.66  3.000
 3JG  CA   N    CAT  120.00  3.000
 3JG  H13  CD2  H12  107.84  3.000
 3JG  H13  CD2  CG   110.41  3.000
 3JG  H12  CD2  CG   112.17  3.000
 3JG  H13  CD2  N    111.62  3.000
 3JG  H12  CD2  N    112.17  3.000
 3JG  CG   CD2  N    102.64  3.000
 3JG  H14  CG   CB   111.92  3.000
 3JG  H14  CG   OD1  111.72  3.000
 3JG  CB   CG   OD1  107.86  3.000
 3JG  H14  CG   CD2  111.03  3.000
 3JG  OD1  CG   CD2  112.05  3.000
 3JG  CB   CG   CD2  101.84  3.000
 3JG  H15  OD1  CG   108.57  3.000
 3JG  H17  CB   H16  107.67  3.000
 3JG  H17  CB   CA   110.82  3.000
 3JG  H16  CB   CA   112.51  3.000
 3JG  H17  CB   CG   108.72  3.000
 3JG  H16  CB   CG   113.10  3.000
 3JG  CA   CB   CG   103.98  3.000
 3JG  H18  CA   C    110.35  3.000
 3JG  H18  CA   CB   110.89  3.000
 3JG  C    CA   CB   109.89  3.000
 3JG  H18  CA   N    110.74  3.000
 3JG  C    CA   N    111.25  3.000
 3JG  CB   CA   N    103.56  3.000
 3JG  NAR  C    O    123.01  3.000
 3JG  O    C    CA   122.11  3.000
 3JG  NAR  C    CA   114.74  3.000
 3JG  H19  NAR  CAM  118.67  3.000
 3JG  H19  NAR  C    119.59  3.000
 3JG  CAM  NAR  C    121.68  3.000
 3JG  H21  CAM  H20  106.56  3.000
 3JG  H21  CAM  CAV  109.67  3.000
 3JG  H20  CAM  CAV  109.72  3.000
 3JG  H21  CAM  NAR  107.05  3.000
 3JG  H20  CAM  NAR  110.26  3.000
 3JG  CAV  CAM  NAR  113.33  3.000
 3JG  CAG  CAV  CAH  118.34  3.000
 3JG  CAG  CAV  CAM  120.51  3.000
 3JG  CAH  CAV  CAM  121.13  3.000
 3JG  H22  CAH  CAJ  118.91  3.000
 3JG  H22  CAH  CAV  120.00  3.000
 3JG  CAJ  CAH  CAV  121.09  3.000
 3JG  H23  CAJ  CAW  120.68  3.000
 3JG  H23  CAJ  CAH  118.87  3.000
 3JG  CAW  CAJ  CAH  120.45  3.000
 3JG  H24  CAG  CAI  119.19  3.000
 3JG  H24  CAG  CAV  119.77  3.000
 3JG  CAI  CAG  CAV  121.03  3.000
 3JG  H25  CAI  CAW  120.29  3.000
 3JG  H25  CAI  CAG  119.13  3.000
 3JG  CAW  CAI  CAG  120.58  3.000
 3JG  CAX  CAW  CAI  119.79  3.000
 3JG  CAI  CAW  CAJ  118.51  3.000
 3JG  CAX  CAW  CAJ  121.71  3.000
 3JG  CAL  CAX  OAS  106.57  3.000
 3JG  OAS  CAX  CAW  118.90  3.000
 3JG  CAL  CAX  CAW  134.53  3.000
 3JG  CAK  OAS  CAX  105.71  3.000
 3JG  H26  CAK  NAQ  128.49  3.000
 3JG  H26  CAK  OAS  117.61  3.000
 3JG  NAQ  CAK  OAS  113.90  3.000
 3JG  CAL  NAQ  CAK  104.60  3.000
 3JG  H27  CAL  NAQ  121.93  3.000
 3JG  H27  CAL  CAX  128.85  3.000
 3JG  NAQ  CAL  CAX  109.22  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
 3JG  CONST_01  CAW  CAJ  CAH  CAV     0.00   0.0  0
 3JG  CONST_02  CAW  CAI  CAG  CAV     0.00   0.0  0
 3JG  CONST_03  CAX  CAW  CAJ  CAH   180.00   0.0  0
 3JG  CONST_04  CAI  CAW  CAJ  CAH     0.00   0.0  0
 3JG  CONST_05  CAI  CAG  CAV  CAH     0.00   0.0  0
 3JG  CONST_06  CAL  CAX  CAW  CAJ   180.00   0.0  0
 3JG  CONST_07  OAS  CAX  CAW  CAJ     0.00   0.0  0
 3JG  CONST_08  CAG  CAI  CAW  CAJ     0.00   0.0  0
 3JG  CONST_09  CAG  CAV  CAH  CAJ     0.00   0.0  0
 3JG  CONST_10  CAX  CAW  CAI  CAG   180.00   0.0  0
 3JG  CONST_11  CAL  CAX  CAW  CAI     0.00   0.0  0
 3JG  CONST_12  OAS  CAX  CAW  CAI   180.00   0.0  0
 3JG  CONST_13  NAQ  CAL  CAX  CAW   180.00   0.0  0
 3JG  CONST_14  CAK  OAS  CAX  CAW   180.00   0.0  0
 3JG  CONST_15  CAK  NAQ  CAL  CAX     0.00   0.0  0
 3JG  CONST_16  NAQ  CAK  OAS  CAX     0.00   0.0  0
 3JG  CONST_17  CAL  NAQ  CAK  OAS     0.00   0.0  0
 3JG  CONST_18  NAQ  CAL  CAX  OAS     0.00   0.0  0
 3JG  CONST_19  CAL  CAX  OAS  CAK     0.00   0.0  0
 3JG  CONST_20  CAJ  CAH  CAV  CAM   180.00   0.0  0
 3JG  CONST_21  CAI  CAG  CAV  CAM   180.00   0.0  0
 3JG  CONST_22  H23  CAJ  CAH  CAV   180.00   0.0  0
 3JG  CONST_23  H25  CAI  CAG  CAV   180.00   0.0  0
 3JG  CONST_24  H24  CAG  CAV  CAH   180.00   0.0  0
 3JG  CONST_25  H22  CAH  CAV  CAG   180.00   0.0  0
 3JG  CONST_26  H27  CAL  CAX  CAW     0.00   0.0  0
 3JG  CONST_27  H26  CAK  OAS  CAX   180.00   0.0  0
 3JG  CONST_28  CA   N    CAT  CAN   180.00   0.0  0
 3JG  CONST_29  CD2  N    CAT  CAN     0.00   0.0  0
 3JG  CONST_30  CA   N    CAT  OAD     0.00   0.0  0
 3JG  CONST_31  CD2  N    CAT  OAD   180.00   0.0  0
 3JG  CONST_32  CAM  NAR  C    CA    180.00   0.0  0
 3JG  CONST_33  H19  NAR  C    CA      0.00   0.0  0
 3JG  CONST_34  CAM  NAR  C    O       0.00   0.0  0
 3JG  Var_01    CA   N    CD2  CG     23.46  30.0  1
 3JG  Var_02    CAH  CAV  CAM  NAR   -41.71  30.0  2
 3JG  Var_03    N    CAT  CAN  CBB  -176.19  30.0  1
 3JG  Var_04    CAV  CAM  NAR  C     -66.37  30.0  1
 3JG  Var_05    CAT  CAN  CBB  CAA   178.60  30.0  3
 3JG  Var_06    H7   CAC  CBB  CAA   -58.37  30.0  3
 3JG  Var_07    H4   CAB  CBB  CAA    59.25  30.0  3
 3JG  Var_08    H1   CAA  CBB  CAB    59.69  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
 3JG  chir_01  CG  CB  OD1  CD2  negativ
 3JG  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
 3JG  plan-1  CAW  0.020
 3JG  plan-1  CAX  0.020
 3JG  plan-1  OAS  0.020
 3JG  plan-1  CAK  0.020
 3JG  plan-1  NAQ  0.020
 3JG  plan-1  CAL  0.020
 3JG  plan-1  H26  0.020
 3JG  plan-1  H27  0.020
 3JG  plan-2  CAM  0.020
 3JG  plan-2  CAV  0.020
 3JG  plan-2  CAH  0.020
 3JG  plan-2  CAJ  0.020
 3JG  plan-2  CAG  0.020
 3JG  plan-2  CAI  0.020
 3JG  plan-2  CAW  0.020
 3JG  plan-2  CAX  0.020
 3JG  plan-2  H22  0.020
 3JG  plan-2  H23  0.020
 3JG  plan-2  H24  0.020
 3JG  plan-2  H25  0.020
 3JG  plan-3  CA   0.020
 3JG  plan-3  C    0.020
 3JG  plan-3  O    0.020
 3JG  plan-3  NAR  0.020
 3JG  plan-3  CAM  0.020
 3JG  plan-3  H19  0.020
 3JG  plan-4  CAN  0.020
 3JG  plan-4  CAT  0.020
 3JG  plan-4  OAD  0.020
 3JG  plan-4  N    0.020
 3JG  plan-4  CD2  0.020
 3JG  plan-4  CA   0.020

