# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:48:32 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N-(2-methylpropyl)-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNC(=O)COCc1cc(on1)c2sccc2
#
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
 IBK  IBK  N-(2-methylpropyl)-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide  ligand  38  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IBK
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
 IBK  CAA   C  CH3   0  -0.657   7.6309   1.5929  -0.0291
 IBK  CAB   C  CH3   0  -0.652   5.8013   0.7743   1.4852
 IBK  OAC   O  O     0  -0.483   2.7626   0.9530  -0.5285
 IBK  CAD   C  CR15  0  -0.169  -6.2273   1.2016   0.5412
 IBK  CAE   C  CR15  0  -0.454  -5.4931   2.1699   1.1576
 IBK  CAF   C  CR15  0  -0.199  -5.4301   0.1304   0.0700
 IBK  CAG   C  CR15  0  -0.525  -1.6616  -0.5022   0.2493
 IBK  CAH   C  CH2   0  -0.262   5.5653   0.6159  -1.0271
 IBK  CAI   C  CH2   0  -0.254   2.4200  -1.4219  -0.5178
 IBK  CAJ   C  CH2   0  -0.205   0.2317  -2.1883  -0.3496
 IBK  NAK   N  N     0  -0.170  -2.1342  -2.3899  -0.8705
 IBK  NAL   N  NH1   0  -0.633   4.5321  -0.3936  -0.9782
 IBK  OAM   O  O2    0  -0.475   1.0665  -1.0957  -0.6272
 IBK  OAN   O  O     0  -0.348  -3.2813  -1.6890  -0.6463
 IBK  SAO   S  S2    0   0.249  -3.8260   1.7940   1.1725
 IBK  CAP   C  C     0   0.493   3.2445  -0.1557  -0.6844
 IBK  CAQ   C  CR5   0   0.228  -1.1739  -1.6950  -0.3352
 IBK  CAR   C  CR5   0   0.503  -2.9994  -0.5634   0.0186
 IBK  CAS   C  CR5   0  -0.309  -4.0989   0.3093   0.3397
 IBK  CAT   C  CH1   0  -0.248   6.5262   0.5598   0.1622
 IBK  HAA   H  HCH3  0   0.232   8.3540   1.5458   0.7855
 IBK  HAAA  H  HCH3  0   0.228   8.1723   1.4384  -0.9640
 IBK  HAAB  H  HCH3  0   0.217   7.2188   2.6048  -0.0473
 IBK  HAB   H  HCH3  0   0.226   5.0344   0.0183   1.6583
 IBK  HABA  H  HCH3  0   0.230   6.4994   0.7281   2.3226
 IBK  HABB  H  HCH3  0   0.215   5.3180   1.7538   1.5087
 IBK  HAE   H  HCR5  0   0.307  -5.8429   3.0876   1.6041
 IBK  HAF   H  HCR5  0   0.277  -5.8286  -0.7331  -0.4426
 IBK  HAG   H  HCR5  0   0.288  -1.1026   0.2653   0.7574
 IBK  HAH   H  HCH2  0   0.247   6.1260   0.4954  -1.9573
 IBK  HAHA  H  HCH2  0   0.239   5.0848   1.5939  -1.0701
 IBK  HAI   H  HCH2  0   0.247   2.6511  -1.8446   0.4720
 IBK  HAIA  H  HCH2  0   0.238   2.7181  -2.1773  -1.2575
 IBK  HAJ   H  HCH2  0   0.242   0.3396  -2.9912  -1.0893
 IBK  HAJA  H  HCH2  0   0.240   0.4679  -2.6208   0.6327
 IBK  HNAL  H  HNH1  0   0.400   4.8227  -1.3510  -1.1022
 IBK  HAT   H  HCH1  0   0.222   6.9867  -0.4354   0.1754
 IBK  HAD   H  HCR5  0   0.277  -7.3002   1.2497   0.4268

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
 IBK  CAA  CAT   single    1.525  0.020  1.525
 IBK  CAB  CAT   single    1.524  0.020  1.524
 IBK  OAC  CAP   double    1.219  0.020  1.219
 IBK  CAD  CAE   aromatic  1.363  0.020  1.363
 IBK  CAD  CAF   aromatic  1.416  0.020  1.416
 IBK  CAE  SAO   aromatic  1.709  0.020  1.709
 IBK  CAF  CAS   aromatic  1.370  0.020  1.370
 IBK  CAG  CAQ   aromatic  1.415  0.020  1.415
 IBK  CAG  CAR   aromatic  1.359  0.020  1.359
 IBK  CAH  NAL   single    1.445  0.020  1.445
 IBK  CAH  CAT   single    1.530  0.020  1.530
 IBK  CAI  OAM   single    1.396  0.020  1.396
 IBK  CAI  CAP   single    1.520  0.020  1.520
 IBK  CAJ  OAM   single    1.403  0.020  1.403
 IBK  CAJ  CAQ   single    1.490  0.020  1.490
 IBK  NAK  OAN   aromatic  1.363  0.020  1.363
 IBK  NAK  CAQ   aromatic  1.301  0.020  1.301
 IBK  NAL  CAP   single    1.342  0.020  1.342
 IBK  OAN  CAR   aromatic  1.337  0.020  1.337
 IBK  SAO  CAS   aromatic  1.724  0.020  1.724
 IBK  CAR  CAS   single    1.440  0.020  1.440
 IBK  CAA  HAA   single    0.970  0.020  1.090
 IBK  CAA  HAAA  single    0.970  0.020  1.090
 IBK  CAA  HAAB  single    0.970  0.020  1.090
 IBK  CAB  HAB   single    0.970  0.020  1.090
 IBK  CAB  HABA  single    0.970  0.020  1.090
 IBK  CAB  HABB  single    0.970  0.020  1.090
 IBK  CAD  HAD   single    0.930  0.020  1.080
 IBK  CAE  HAE   single    0.930  0.020  1.080
 IBK  CAF  HAF   single    0.930  0.020  1.080
 IBK  CAG  HAG   single    0.930  0.020  1.080
 IBK  CAH  HAH   single    0.970  0.020  1.090
 IBK  CAH  HAHA  single    0.970  0.020  1.090
 IBK  CAI  HAI   single    0.970  0.020  1.090
 IBK  CAI  HAIA  single    0.970  0.020  1.090
 IBK  CAJ  HAJ   single    0.970  0.020  1.090
 IBK  CAJ  HAJA  single    0.970  0.020  1.090
 IBK  NAL  HNAL  single    0.860  0.020  1.020
 IBK  CAT  HAT   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
 IBK  HAAB  CAA  HAAA  107.69  3.000
 IBK  HAAB  CAA  HAA   107.61  3.000
 IBK  HAAA  CAA  HAA   107.76  3.000
 IBK  HAAB  CAA  CAT   110.87  3.000
 IBK  HAAA  CAA  CAT   111.78  3.000
 IBK  HAA   CAA  CAT   110.95  3.000
 IBK  HABB  CAB  HABA  107.73  3.000
 IBK  HABB  CAB  HAB   107.88  3.000
 IBK  HABA  CAB  HAB   107.38  3.000
 IBK  HABB  CAB  CAT   110.81  3.000
 IBK  HABA  CAB  CAT   110.85  3.000
 IBK  HAB   CAB  CAT   112.01  3.000
 IBK  HAD   CAD  CAF   123.90  3.000
 IBK  HAD   CAD  CAE   123.47  3.000
 IBK  CAF   CAD  CAE   112.63  3.000
 IBK  HAE   CAE  SAO   119.99  3.000
 IBK  HAE   CAE  CAD   128.10  3.000
 IBK  SAO   CAE  CAD   111.91  3.000
 IBK  HAF   CAF  CAS   123.80  3.000
 IBK  HAF   CAF  CAD   123.69  3.000
 IBK  CAS   CAF  CAD   112.51  3.000
 IBK  HAG   CAG  CAR   128.55  3.000
 IBK  HAG   CAG  CAQ   128.08  3.000
 IBK  CAR   CAG  CAQ   103.37  3.000
 IBK  HAHA  CAH  HAH   106.94  3.000
 IBK  HAHA  CAH  CAT   109.90  3.000
 IBK  HAH   CAH  CAT   109.60  3.000
 IBK  HAHA  CAH  NAL   108.22  3.000
 IBK  HAH   CAH  NAL   108.57  3.000
 IBK  CAT   CAH  NAL   113.39  3.000
 IBK  HAIA  CAI  HAI   106.52  3.000
 IBK  HAIA  CAI  CAP   110.60  3.000
 IBK  HAI   CAI  CAP   107.73  3.000
 IBK  HAIA  CAI  OAM   111.77  3.000
 IBK  HAI   CAI  OAM   111.32  3.000
 IBK  CAP   CAI  OAM   108.82  3.000
 IBK  HAJA  CAJ  HAJ   107.07  3.000
 IBK  HAJA  CAJ  CAQ   108.94  3.000
 IBK  HAJ   CAJ  CAQ   109.97  3.000
 IBK  HAJA  CAJ  OAM   110.83  3.000
 IBK  HAJ   CAJ  OAM   112.22  3.000
 IBK  CAQ   CAJ  OAM   107.79  3.000
 IBK  CAQ   NAK  OAN   106.20  3.000
 IBK  HNAL  NAL  CAP   118.16  3.000
 IBK  HNAL  NAL  CAH   116.94  3.000
 IBK  CAP   NAL  CAH   124.71  3.000
 IBK  CAJ   OAM  CAI   112.29  3.000
 IBK  CAR   OAN  NAK   109.71  3.000
 IBK  CAS   SAO  CAE    91.77  3.000
 IBK  NAL   CAP  CAI   113.37  3.000
 IBK  NAL   CAP  OAC   124.65  3.000
 IBK  CAI   CAP  OAC   121.95  3.000
 IBK  NAK   CAQ  CAJ   121.05  3.000
 IBK  NAK   CAQ  CAG   111.46  3.000
 IBK  CAJ   CAQ  CAG   127.47  3.000
 IBK  CAS   CAR  OAN   117.39  3.000
 IBK  CAS   CAR  CAG   133.35  3.000
 IBK  OAN   CAR  CAG   109.25  3.000
 IBK  CAR   CAS  SAO   120.58  3.000
 IBK  CAR   CAS  CAF   128.24  3.000
 IBK  SAO   CAS  CAF   111.18  3.000
 IBK  HAT   CAT  CAH   107.84  3.000
 IBK  HAT   CAT  CAB   108.49  3.000
 IBK  CAH   CAT  CAB   111.77  3.000
 IBK  HAT   CAT  CAA   108.19  3.000
 IBK  CAH   CAT  CAA   109.43  3.000
 IBK  CAB   CAT  CAA   110.99  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
 IBK  CONST_01  CAS   SAO  CAE  CAD     0.00   0.0  0
 IBK  CONST_02  SAO   CAS  CAF  CAD     0.00   0.0  0
 IBK  CONST_03  CAR   CAS  CAF  CAD   180.00   0.0  0
 IBK  CONST_04  CAS   CAF  CAD  CAE     0.00   0.0  0
 IBK  CONST_05  CAF   CAS  SAO  CAE     0.00   0.0  0
 IBK  CONST_06  CAR   CAS  SAO  CAE   180.00   0.0  0
 IBK  CONST_07  SAO   CAE  CAD  CAF     0.00   0.0  0
 IBK  CONST_08  CAG   CAR  CAS  CAF   180.00   0.0  0
 IBK  CONST_09  OAN   CAR  CAS  CAF     0.00   0.0  0
 IBK  CONST_10  OAN   NAK  CAQ  CAG     0.00   0.0  0
 IBK  CONST_11  NAK   OAN  CAR  CAG     0.00   0.0  0
 IBK  CONST_12  SAO   CAS  CAR  CAG     0.00   0.0  0
 IBK  CONST_13  CAS   CAR  OAN  NAK   180.00   0.0  0
 IBK  CONST_14  CAR   CAG  CAQ  NAK     0.00   0.0  0
 IBK  CONST_15  CAQ   CAG  CAR  OAN     0.00   0.0  0
 IBK  CONST_16  SAO   CAS  CAR  OAN   180.00   0.0  0
 IBK  CONST_17  CAS   CAR  CAG  CAQ   180.00   0.0  0
 IBK  CONST_18  CAR   OAN  NAK  CAQ     0.00   0.0  0
 IBK  CONST_19  CAR   CAG  CAQ  CAJ   180.00   0.0  0
 IBK  CONST_20  OAN   NAK  CAQ  CAJ   180.00   0.0  0
 IBK  CONST_21  HAF   CAF  CAD  CAE   180.00   0.0  0
 IBK  CONST_22  HAE   CAE  CAD  CAF   180.00   0.0  0
 IBK  CONST_23  HAG   CAG  CAQ  NAK   180.00   0.0  0
 IBK  CONST_24  HAD   CAD  CAE  SAO   180.00   0.0  0
 IBK  CONST_25  CAH   NAL  CAP  OAC     0.00   0.0  0
 IBK  CONST_26  CAI   CAP  NAL  CAH   180.00   0.0  0
 IBK  CONST_27  HNAL  NAL  CAP  OAC   180.00   0.0  0
 IBK  Var_01    OAM   CAJ  CAQ  CAG   -42.68  30.0  1
 IBK  Var_02    CAQ   CAJ  OAM  CAI   173.38  30.0  1
 IBK  Var_03    NAL   CAH  CAT  CAA   176.03  30.0  2
 IBK  Var_04    OAM   CAI  CAP  OAC    19.68  30.0  1
 IBK  Var_05    CAP   CAI  OAM  CAJ  -173.93  30.0  1
 IBK  Var_06    CAT   CAH  NAL  CAP   106.38  30.0  1
 IBK  Var_07    HAB   CAB  CAT  CAA  -177.62  30.0  3
 IBK  Var_08    HAA   CAA  CAT  CAB    58.52  30.0  3

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
 IBK  plan-1  CAD   0.020
 IBK  plan-1  CAE   0.020
 IBK  plan-1  CAF   0.020
 IBK  plan-1  SAO   0.020
 IBK  plan-1  CAR   0.020
 IBK  plan-1  CAS   0.020
 IBK  plan-1  HAE   0.020
 IBK  plan-1  HAF   0.020
 IBK  plan-1  HAD   0.020
 IBK  plan-2  CAG   0.020
 IBK  plan-2  CAJ   0.020
 IBK  plan-2  NAK   0.020
 IBK  plan-2  OAN   0.020
 IBK  plan-2  CAQ   0.020
 IBK  plan-2  CAR   0.020
 IBK  plan-2  CAS   0.020
 IBK  plan-2  HAG   0.020
 IBK  plan-3  OAC   0.020
 IBK  plan-3  CAH   0.020
 IBK  plan-3  CAI   0.020
 IBK  plan-3  NAL   0.020
 IBK  plan-3  CAP   0.020
 IBK  plan-3  HNAL  0.020

