# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 16:52:59 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-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(Br)cc1
#
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
 4TK  4TK  N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide  ligand  36  19  .  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_4TK
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
 4TK  CA   C   CH1   0  -0.236   1.1517   0.5605   0.6482
 4TK  N    N   NH1   0  -0.653   2.0078  -0.5337   0.2774
 4TK  CAO  C   C     0   0.627   3.3463  -0.4328   0.3925
 4TK  OAE  O   O     0  -0.487   3.8523   0.5800   0.8532
 4TK  CAS  C   CT    0  -0.257   4.1609  -1.6205  -0.1181
 4TK  CAA  C   CH3   0  -0.628   5.6239  -1.4429   0.2801
 4TK  CAB  C   CH3   0  -0.646   3.6389  -2.9393   0.4649
 4TK  CAC  C   CH3   0  -0.633   4.0492  -1.6485  -1.6499
 4TK  C    C   C     0   0.533   1.5415   1.8218  -0.1374
 4TK  O    O   O     0  -0.456   1.8333   1.7922  -1.3138
 4TK  NAL  N   NH1   0  -0.371   1.4072   2.9428   0.5913
 4TK  OAF  O   OH1   0  -0.541   1.7868   4.1380   0.0586
 4TK  BRG  BR  BR    0  -0.040  -4.7650  -0.6619  -0.6086
 4TK  CAQ  C   CR6   0   0.102  -0.2900   0.2416   0.3370
 4TK  CAJ  C   CR16  0  -0.307  -1.2654   0.4130   1.3110
 4TK  CAH  C   CR16  0  -0.210  -2.6006   0.1506   1.0392
 4TK  CAP  C   CR6   0  -0.120  -2.9541  -0.2927  -0.2256
 4TK  CAI  C   CR16  0  -0.211  -1.9979  -0.4711  -1.2153
 4TK  CAK  C   CR16  0  -0.282  -0.6695  -0.1974  -0.9290
 4TK  H1   H   HCH1  0   0.296   1.2402   0.7551   1.7224
 4TK  H2   H   HNH1  0   0.406   1.5847  -1.3786  -0.0683
 4TK  H3   H   HCH3  0   0.230   5.7466  -1.4021   1.3629
 4TK  H4   H   HCH3  0   0.228   6.2042  -2.2906  -0.0874
 4TK  H5   H   HCH3  0   0.232   6.0545  -0.5355  -0.1427
 4TK  H6   H   HCH3  0   0.240   3.6788  -2.9407   1.5552
 4TK  H7   H   HCH3  0   0.229   2.6142  -3.1657   0.1662
 4TK  H8   H   HCH3  0   0.241   4.2590  -3.7628   0.1072
 4TK  H9   H   HCH3  0   0.238   4.6743  -2.4496  -2.0479
 4TK  H10  H   HCH3  0   0.231   3.0278  -1.8290  -1.9891
 4TK  H11  H   HCH3  0   0.238   4.3862  -0.7093  -2.0919
 4TK  H12  H   HNH1  0   0.416   1.3848   2.9243   1.6010
 4TK  H13  H   HOH1  0   0.480   0.9732   4.5712  -0.2299
 4TK  H14  H   HCR6  0   0.271  -0.9874   0.7510   2.3015
 4TK  H15  H   HCR6  0   0.284  -3.3436   0.2883   1.8127
 4TK  H16  H   HCR6  0   0.284  -2.2744  -0.8140  -2.2030
 4TK  H17  H   HCR6  0   0.274   0.0679  -0.3238  -1.7116

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
 4TK  CAC  CAS  single    1.536  0.020  1.536
 4TK  OAF  NAL  single    1.362  0.020  1.362
 4TK  NAL  C    single    1.344  0.020  1.344
 4TK  CAS  CAA  single    1.527  0.020  1.527
 4TK  CAS  CAO  single    1.528  0.020  1.528
 4TK  CAS  CAB  single    1.533  0.020  1.533
 4TK  O    C    double    1.213  0.020  1.213
 4TK  C    CA   single    1.536  0.020  1.536
 4TK  CAO  OAE  double    1.222  0.020  1.222
 4TK  CAO  N    single    1.347  0.020  1.347
 4TK  N    CA   single    1.438  0.020  1.438
 4TK  CA   CAQ  single    1.509  0.020  1.509
 4TK  CAQ  CAJ  aromatic  1.389  0.020  1.389
 4TK  CAQ  CAK  aromatic  1.393  0.020  1.393
 4TK  CAJ  CAH  aromatic  1.388  0.020  1.388
 4TK  CAK  CAI  aromatic  1.386  0.020  1.386
 4TK  CAH  CAP  aromatic  1.386  0.020  1.386
 4TK  CAI  CAP  aromatic  1.388  0.020  1.388
 4TK  CAP  BRG  single    1.887  0.020  1.887
 4TK  CA   H1   single    0.970  0.020  1.090
 4TK  N    H2   single    0.860  0.020  1.020
 4TK  CAA  H3   single    0.970  0.020  1.090
 4TK  CAA  H4   single    0.970  0.020  1.090
 4TK  CAA  H5   single    0.970  0.020  1.090
 4TK  CAB  H6   single    0.970  0.020  1.090
 4TK  CAB  H7   single    0.970  0.020  1.090
 4TK  CAB  H8   single    0.970  0.020  1.090
 4TK  CAC  H9   single    0.970  0.020  1.090
 4TK  CAC  H10  single    0.970  0.020  1.090
 4TK  CAC  H11  single    0.970  0.020  1.090
 4TK  NAL  H12  single    0.890  0.020  1.040
 4TK  OAF  H13  single    0.850  0.020  0.980
 4TK  CAJ  H14  single    0.930  0.020  1.080
 4TK  CAH  H15  single    0.930  0.020  1.080
 4TK  CAI  H16  single    0.930  0.020  1.080
 4TK  CAK  H17  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
 4TK  H1   CA   CAQ  108.48  3.000
 4TK  H1   CA   C    109.58  3.000
 4TK  CAQ  CA   C    108.09  3.000
 4TK  H1   CA   N    109.88  3.000
 4TK  CAQ  CA   N    110.78  3.000
 4TK  C    CA   N    109.99  3.000
 4TK  H2   N    CAO  120.66  3.000
 4TK  H2   N    CA   118.50  3.000
 4TK  CAO  N    CA   120.83  3.000
 4TK  CAS  CAO  OAE  123.32  3.000
 4TK  OAE  CAO  N    120.36  3.000
 4TK  CAS  CAO  N    116.29  3.000
 4TK  CAC  CAS  CAB  109.80  3.000
 4TK  CAB  CAS  CAA  109.09  3.000
 4TK  CAC  CAS  CAA  109.38  3.000
 4TK  CAB  CAS  CAO  111.10  3.000
 4TK  CAA  CAS  CAO  109.47  3.000
 4TK  CAC  CAS  CAO  107.97  3.000
 4TK  H5   CAA  H4   107.82  3.000
 4TK  H5   CAA  H3   108.04  3.000
 4TK  H4   CAA  H3   107.68  3.000
 4TK  H5   CAA  CAS  111.98  3.000
 4TK  H4   CAA  CAS  109.36  3.000
 4TK  H3   CAA  CAS  111.79  3.000
 4TK  H8   CAB  H7   106.71  3.000
 4TK  H8   CAB  H6   107.81  3.000
 4TK  H7   CAB  H6   107.92  3.000
 4TK  H8   CAB  CAS  109.33  3.000
 4TK  H7   CAB  CAS  113.20  3.000
 4TK  H6   CAB  CAS  111.62  3.000
 4TK  H11  CAC  H10  107.79  3.000
 4TK  H11  CAC  H9   107.89  3.000
 4TK  H10  CAC  H9   107.54  3.000
 4TK  H11  CAC  CAS  111.45  3.000
 4TK  H10  CAC  CAS  112.40  3.000
 4TK  H9   CAC  CAS  109.60  3.000
 4TK  NAL  C    O    124.79  3.000
 4TK  O    C    CA   122.50  3.000
 4TK  NAL  C    CA   112.48  3.000
 4TK  H12  NAL  OAF  114.40  3.000
 4TK  H12  NAL  C    121.93  3.000
 4TK  OAF  NAL  C    119.47  3.000
 4TK  H13  OAF  NAL  105.99  3.000
 4TK  CAK  CAQ  CAJ  119.01  3.000
 4TK  CAK  CAQ  CA   120.96  3.000
 4TK  CAJ  CAQ  CA   120.01  3.000
 4TK  H14  CAJ  CAH  119.03  3.000
 4TK  H14  CAJ  CAQ  119.98  3.000
 4TK  CAH  CAJ  CAQ  120.99  3.000
 4TK  H15  CAH  CAP  121.21  3.000
 4TK  H15  CAH  CAJ  119.80  3.000
 4TK  CAP  CAH  CAJ  118.99  3.000
 4TK  CAI  CAP  CAH  121.08  3.000
 4TK  CAI  CAP  BRG  119.42  3.000
 4TK  CAH  CAP  BRG  119.50  3.000
 4TK  H16  CAI  CAK  119.75  3.000
 4TK  H16  CAI  CAP  121.06  3.000
 4TK  CAK  CAI  CAP  119.18  3.000
 4TK  H17  CAK  CAI  118.71  3.000
 4TK  H17  CAK  CAQ  120.55  3.000
 4TK  CAI  CAK  CAQ  120.74  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
 4TK  CONST_01  CAP  CAH  CAJ  CAQ    0.00   0.0  0
 4TK  CONST_02  CAP  CAI  CAK  CAQ    0.00   0.0  0
 4TK  CONST_03  CAI  CAK  CAQ  CAJ    0.00   0.0  0
 4TK  CONST_04  CAI  CAP  CAH  CAJ    0.00   0.0  0
 4TK  CONST_05  CAK  CAQ  CAJ  CAH    0.00   0.0  0
 4TK  CONST_06  CAK  CAI  CAP  CAH    0.00   0.0  0
 4TK  CONST_07  CAH  CAJ  CAQ  CA   180.00   0.0  0
 4TK  CONST_08  CAI  CAK  CAQ  CA   180.00   0.0  0
 4TK  CONST_09  CAJ  CAH  CAP  BRG  180.00   0.0  0
 4TK  CONST_10  CAK  CAI  CAP  BRG  180.00   0.0  0
 4TK  CONST_11  H15  CAH  CAJ  CAQ  180.00   0.0  0
 4TK  CONST_12  H16  CAI  CAK  CAQ  180.00   0.0  0
 4TK  CONST_13  H17  CAK  CAQ  CAJ  180.00   0.0  0
 4TK  CONST_14  H14  CAJ  CAH  CAP  180.00   0.0  0
 4TK  CONST_15  OAF  NAL  C    CA   180.00   0.0  0
 4TK  CONST_16  CAS  CAO  N    CA   180.00   0.0  0
 4TK  CONST_17  OAE  CAO  N    CA     0.00   0.0  0
 4TK  CONST_18  OAF  NAL  C    O      0.00   0.0  0
 4TK  CONST_20  H2   N    CAO  OAE  180.00   0.0  0
 4TK  Var_01    CAC  CAS  CAO  N     69.73  30.0  3
 4TK  Var_02    H9   CAC  CAS  CAO  176.38  30.0  3
 4TK  Var_03    H3   CAA  CAS  CAO   60.99  30.0  3
 4TK  Var_04    H6   CAB  CAS  CAO  -59.05  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
 4TK  chir_01  CA  C  N  CAQ  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
 4TK  plan-1  CA   0.020
 4TK  plan-1  BRG  0.020
 4TK  plan-1  CAQ  0.020
 4TK  plan-1  CAJ  0.020
 4TK  plan-1  CAH  0.020
 4TK  plan-1  CAP  0.020
 4TK  plan-1  CAI  0.020
 4TK  plan-1  CAK  0.020
 4TK  plan-1  H14  0.020
 4TK  plan-1  H15  0.020
 4TK  plan-1  H16  0.020
 4TK  plan-1  H17  0.020
 4TK  plan-2  CA   0.020
 4TK  plan-2  N    0.020
 4TK  plan-2  CAO  0.020
 4TK  plan-2  OAE  0.020
 4TK  plan-2  CAS  0.020
 4TK  plan-2  H2   0.020
 4TK  plan-3  CA   0.020
 4TK  plan-3  C    0.020
 4TK  plan-3  O    0.020
 4TK  plan-3  NAL  0.020
 4TK  plan-3  OAF  0.020
 4TK  plan-3  H12  0.020

