# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:08:36 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cscc2
#
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
 4TM  4TM  N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(thiophen-3-yl)phenyl]ethyl}-2,2-dimethylpropanamide  ligand  43  23  .  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_4TM
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
 4TM  CAA  C  CH3   0  -0.639  -3.9190  -2.1406   1.5913
 4TM  CAW  C  CT    0  -0.257  -4.3671  -1.8129   0.1608
 4TM  CAB  C  CH3   0  -0.640  -3.9833  -2.9599  -0.7843
 4TM  CAC  C  CH3   0  -0.629  -5.8815  -1.6268   0.1392
 4TM  CAR  C  C     0   0.625  -3.6865  -0.5254  -0.3050
 4TM  OAE  O  O     0  -0.486  -4.2970   0.4632  -0.6838
 4TM  N    N  NH1   0  -0.651  -2.3399  -0.5310  -0.2783
 4TM  CA   C  CH1   0  -0.235  -1.5770   0.6157  -0.6937
 4TM  C    C  C     0   0.534  -1.9856   1.8464   0.1280
 4TM  O    O  O     0  -0.460  -2.1983   1.7984   1.3210
 4TM  NAN  N  NH1   0  -0.372  -1.9649   2.9763  -0.5994
 4TM  OAF  O  OH1   0  -0.541  -2.3747   4.1467  -0.0360
 4TM  CAU  C  CR6   0   0.077  -0.1022   0.3717  -0.4879
 4TM  CAL  C  CR16  0  -0.265   0.3937  -0.0279   0.7519
 4TM  CAJ  C  CR16  0  -0.306   1.7495  -0.2345   0.9331
 4TM  CAK  C  CR16  0  -0.293   0.7923   0.5627  -1.5330
 4TM  CAI  C  CR16  0  -0.311   2.1507   0.3534  -1.3511
 4TM  CAS  C  CR6   0   0.106   2.6546  -0.0531  -0.1158
 4TM  CAT  C  CR5   0   0.169   4.0921  -0.2920   0.0704
 4TM  CAH  C  CR15  0  -0.225   5.1186   0.2926  -0.7364
 4TM  CAG  C  CR15  0  -0.464   6.3684  -0.0879  -0.3645
 4TM  SAP  S  S2    0   0.234   6.3273  -1.1657   0.9664
 4TM  CAM  C  CR15  0  -0.562   4.6213  -1.1082   1.0338
 4TM  H1   H  HCH3  0   0.239  -4.4640  -3.0133   1.9534
 4TM  H2   H  HCH3  0   0.228  -2.8554  -2.3733   1.6596
 4TM  H3   H  HCH3  0   0.239  -4.1224  -1.3132   2.2729
 4TM  H4   H  HCH3  0   0.239  -4.2846  -2.7471  -1.8112
 4TM  H5   H  HCH3  0   0.230  -2.9116  -3.1647  -0.7859
 4TM  H6   H  HCH3  0   0.240  -4.4864  -3.8765  -0.4723
 4TM  H7   H  HCH3  0   0.231  -6.2032  -0.8366   0.8179
 4TM  H8   H  HCH3  0   0.231  -6.2489  -1.3864  -0.8584
 4TM  H9   H  HCH3  0   0.228  -6.3648  -2.5526   0.4555
 4TM  H10  H  HNH1  0   0.403  -1.8410  -1.3626  -0.0089
 4TM  H11  H  HCH1  0   0.292  -1.7497   0.8149  -1.7572
 4TM  H12  H  HNH1  0   0.416  -1.9951   2.9652  -1.6088
 4TM  H13  H  HOH1  0   0.479  -1.5700   4.6172   0.2166
 4TM  H14  H  HCR6  0   0.264  -0.2769  -0.1636   1.5912
 4TM  H15  H  HCR6  0   0.255   2.1068  -0.5250   1.9129
 4TM  H16  H  HCR6  0   0.261   0.4281   0.8694  -2.5058
 4TM  H17  H  HCR6  0   0.257   2.8176   0.4913  -2.1922
 4TM  H18  H  HCR5  0   0.267   4.9352   0.9817  -1.5488
 4TM  H19  H  HCR5  0   0.299   7.3091   0.2134  -0.7983
 4TM  H20  H  HCR5  0   0.294   4.0925  -1.6962   1.7687

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
 4TM  CAB  CAW  single    1.535  0.020  1.535
 4TM  OAF  NAN  single    1.362  0.020  1.362
 4TM  CAW  CAC  single    1.526  0.020  1.526
 4TM  CAW  CAA  single    1.534  0.020  1.534
 4TM  CAW  CAR  single    1.529  0.020  1.529
 4TM  NAN  C    single    1.344  0.020  1.344
 4TM  O    C    double    1.213  0.020  1.213
 4TM  CAR  N    single    1.347  0.020  1.347
 4TM  CAR  OAE  double    1.222  0.020  1.222
 4TM  C    CA   single    1.535  0.020  1.535
 4TM  N    CA   single    1.439  0.020  1.439
 4TM  CA   CAU  single    1.509  0.020  1.509
 4TM  CAU  CAK  aromatic  1.389  0.020  1.389
 4TM  CAU  CAL  aromatic  1.394  0.020  1.394
 4TM  CAK  CAI  aromatic  1.386  0.020  1.386
 4TM  CAL  CAJ  aromatic  1.383  0.020  1.383
 4TM  CAI  CAS  aromatic  1.395  0.020  1.395
 4TM  CAJ  CAS  aromatic  1.397  0.020  1.397
 4TM  CAS  CAT  single    1.469  0.020  1.469
 4TM  CAT  CAH  aromatic  1.431  0.020  1.431
 4TM  CAT  CAM  aromatic  1.369  0.020  1.369
 4TM  CAH  CAG  aromatic  1.358  0.020  1.358
 4TM  CAM  SAP  aromatic  1.708  0.020  1.708
 4TM  CAG  SAP  aromatic  1.713  0.020  1.713
 4TM  CAA  H1   single    0.970  0.020  1.090
 4TM  CAA  H2   single    0.970  0.020  1.090
 4TM  CAA  H3   single    0.970  0.020  1.090
 4TM  CAB  H4   single    0.970  0.020  1.090
 4TM  CAB  H5   single    0.970  0.020  1.090
 4TM  CAB  H6   single    0.970  0.020  1.090
 4TM  CAC  H7   single    0.970  0.020  1.090
 4TM  CAC  H8   single    0.970  0.020  1.090
 4TM  CAC  H9   single    0.970  0.020  1.090
 4TM  N    H10  single    0.860  0.020  1.020
 4TM  CA   H11  single    0.970  0.020  1.090
 4TM  NAN  H12  single    0.890  0.020  1.040
 4TM  OAF  H13  single    0.850  0.020  0.980
 4TM  CAL  H14  single    0.930  0.020  1.080
 4TM  CAJ  H15  single    0.930  0.020  1.080
 4TM  CAK  H16  single    0.930  0.020  1.080
 4TM  CAI  H17  single    0.930  0.020  1.080
 4TM  CAH  H18  single    0.930  0.020  1.080
 4TM  CAG  H19  single    0.930  0.020  1.080
 4TM  CAM  H20  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
 4TM  H3   CAA  H2   107.72  3.000
 4TM  H3   CAA  H1   107.83  3.000
 4TM  H2   CAA  H1   107.19  3.000
 4TM  H3   CAA  CAW  111.47  3.000
 4TM  H2   CAA  CAW  112.87  3.000
 4TM  H1   CAA  CAW  109.54  3.000
 4TM  CAR  CAW  CAC  109.56  3.000
 4TM  CAR  CAW  CAB  109.29  3.000
 4TM  CAC  CAW  CAB  109.30  3.000
 4TM  CAR  CAW  CAA  109.50  3.000
 4TM  CAC  CAW  CAA  109.21  3.000
 4TM  CAB  CAW  CAA  109.96  3.000
 4TM  H6   CAB  H5   107.19  3.000
 4TM  H6   CAB  H4   107.79  3.000
 4TM  H5   CAB  H4   107.84  3.000
 4TM  H6   CAB  CAW  109.66  3.000
 4TM  H5   CAB  CAW  112.76  3.000
 4TM  H4   CAB  CAW  111.39  3.000
 4TM  H9   CAC  H8   107.65  3.000
 4TM  H9   CAC  H7   107.69  3.000
 4TM  H8   CAC  H7   108.08  3.000
 4TM  H9   CAC  CAW  109.39  3.000
 4TM  H8   CAC  CAW  111.99  3.000
 4TM  H7   CAC  CAW  111.86  3.000
 4TM  N    CAR  OAE  120.59  3.000
 4TM  OAE  CAR  CAW  123.59  3.000
 4TM  N    CAR  CAW  115.82  3.000
 4TM  H10  N    CA   118.23  3.000
 4TM  H10  N    CAR  120.29  3.000
 4TM  CA   N    CAR  121.41  3.000
 4TM  H11  CA   CAU  108.41  3.000
 4TM  H11  CA   C    109.38  3.000
 4TM  CAU  CA   C    108.47  3.000
 4TM  H11  CA   N    109.98  3.000
 4TM  CAU  CA   N    110.49  3.000
 4TM  C    CA   N    110.08  3.000
 4TM  NAN  C    O    124.64  3.000
 4TM  O    C    CA   122.78  3.000
 4TM  NAN  C    CA   112.35  3.000
 4TM  H12  NAN  OAF  114.45  3.000
 4TM  H12  NAN  C    122.09  3.000
 4TM  OAF  NAN  C    119.60  3.000
 4TM  H13  OAF  NAN  106.02  3.000
 4TM  CAK  CAU  CAL  118.66  3.000
 4TM  CAL  CAU  CA   121.02  3.000
 4TM  CAK  CAU  CA   120.31  3.000
 4TM  H14  CAL  CAJ  119.13  3.000
 4TM  H14  CAL  CAU  120.33  3.000
 4TM  CAJ  CAL  CAU  120.53  3.000
 4TM  H15  CAJ  CAS  120.02  3.000
 4TM  H15  CAJ  CAL  118.82  3.000
 4TM  CAS  CAJ  CAL  121.14  3.000
 4TM  H16  CAK  CAI  119.34  3.000
 4TM  H16  CAK  CAU  119.88  3.000
 4TM  CAI  CAK  CAU  120.77  3.000
 4TM  H17  CAI  CAS  120.19  3.000
 4TM  H17  CAI  CAK  118.86  3.000
 4TM  CAS  CAI  CAK  120.94  3.000
 4TM  CAT  CAS  CAI  120.88  3.000
 4TM  CAT  CAS  CAJ  121.17  3.000
 4TM  CAI  CAS  CAJ  117.95  3.000
 4TM  CAM  CAT  CAH  111.29  3.000
 4TM  CAM  CAT  CAS  124.36  3.000
 4TM  CAH  CAT  CAS  124.35  3.000
 4TM  H18  CAH  CAG  122.71  3.000
 4TM  H18  CAH  CAT  124.24  3.000
 4TM  CAG  CAH  CAT  113.04  3.000
 4TM  H19  CAG  SAP  120.60  3.000
 4TM  H19  CAG  CAH  127.87  3.000
 4TM  SAP  CAG  CAH  111.52  3.000
 4TM  CAM  SAP  CAG   91.91  3.000
 4TM  H20  CAM  SAP  119.84  3.000
 4TM  H20  CAM  CAT  127.91  3.000
 4TM  SAP  CAM  CAT  112.23  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
 4TM  CONST_01  CAS  CAI  CAK  CAU     0.00   0.0  0
 4TM  CONST_02  CAS  CAJ  CAL  CAU     0.00   0.0  0
 4TM  CONST_03  CAI  CAK  CAU  CAL     0.00   0.0  0
 4TM  CONST_04  CAI  CAS  CAJ  CAL     0.00   0.0  0
 4TM  CONST_05  CAT  CAS  CAJ  CAL   180.00   0.0  0
 4TM  CONST_06  CAK  CAU  CAL  CAJ     0.00   0.0  0
 4TM  CONST_07  CAK  CAI  CAS  CAJ     0.00   0.0  0
 4TM  CONST_10  CAT  CAS  CAI  CAK   180.00   0.0  0
 4TM  CONST_13  CAG  CAH  CAT  CAS   180.00   0.0  0
 4TM  CONST_14  SAP  CAM  CAT  CAS   180.00   0.0  0
 4TM  CONST_15  SAP  CAG  CAH  CAT     0.00   0.0  0
 4TM  CONST_16  CAG  SAP  CAM  CAT     0.00   0.0  0
 4TM  CONST_17  SAP  CAM  CAT  CAH     0.00   0.0  0
 4TM  CONST_18  CAM  SAP  CAG  CAH     0.00   0.0  0
 4TM  CONST_19  CAM  CAT  CAH  CAG     0.00   0.0  0
 4TM  CONST_20  CAI  CAK  CAU  CA    180.00   0.0  0
 4TM  CONST_21  CAJ  CAL  CAU  CA    180.00   0.0  0
 4TM  CONST_22  H17  CAI  CAK  CAU   180.00   0.0  0
 4TM  CONST_23  H15  CAJ  CAL  CAU   180.00   0.0  0
 4TM  CONST_24  H16  CAK  CAU  CAL   180.00   0.0  0
 4TM  CONST_25  H14  CAL  CAU  CAK   180.00   0.0  0
 4TM  CONST_26  H18  CAH  CAT  CAS     0.00   0.0  0
 4TM  CONST_27  H20  CAM  CAT  CAS     0.00   0.0  0
 4TM  CONST_28  H19  CAG  CAH  CAT   180.00   0.0  0
 4TM  CONST_29  CA   N    CAR  CAW   180.00   0.0  0
 4TM  CONST_30  CA   N    CAR  OAE     0.00   0.0  0
 4TM  CONST_31  OAF  NAN  C    CA    180.00   0.0  0
 4TM  CONST_32  OAF  NAN  C    O       0.00   0.0  0
 4TM  CONST_33  H10  N    CAR  CAW     0.00   0.0  0
 4TM  Var_01    N    CAR  CAW  CAA    57.44  30.0  3
 4TM  Var_02    H4   CAB  CAW  CAA  -179.54  30.0  3
 4TM  Var_03    H7   CAC  CAW  CAA    58.19  30.0  3
 4TM  Var_04    H1   CAA  CAW  CAB   -64.40  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
 4TM  chir_01  CA  C  N  CAU  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
 4TM  plan-1  CAS  0.020
 4TM  plan-1  CAT  0.020
 4TM  plan-1  CAH  0.020
 4TM  plan-1  CAG  0.020
 4TM  plan-1  SAP  0.020
 4TM  plan-1  CAM  0.020
 4TM  plan-1  H18  0.020
 4TM  plan-1  H19  0.020
 4TM  plan-1  H20  0.020
 4TM  plan-2  CA   0.020
 4TM  plan-2  CAU  0.020
 4TM  plan-2  CAL  0.020
 4TM  plan-2  CAJ  0.020
 4TM  plan-2  CAK  0.020
 4TM  plan-2  CAI  0.020
 4TM  plan-2  CAS  0.020
 4TM  plan-2  CAT  0.020
 4TM  plan-2  H14  0.020
 4TM  plan-2  H15  0.020
 4TM  plan-2  H16  0.020
 4TM  plan-2  H17  0.020
 4TM  plan-3  CAW  0.020
 4TM  plan-3  CAR  0.020
 4TM  plan-3  OAE  0.020
 4TM  plan-3  N    0.020
 4TM  plan-3  CA   0.020
 4TM  plan-3  H10  0.020
 4TM  plan-4  CA   0.020
 4TM  plan-4  C    0.020
 4TM  plan-4  O    0.020
 4TM  plan-4  NAN  0.020
 4TM  plan-4  OAF  0.020
 4TM  plan-4  H12  0.020

