# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 19:24:12 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1
#
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
 0SK  0SK  8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one  ligand  46  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_0SK
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
 0SK  NBE  N  NH1   0  -0.436   2.0934   2.8911  -0.1328
 0SK  OAE  O  OH1   0  -0.548   3.1146   3.8231  -0.1244
 0SK  CAX  C  CR6   0   0.346   2.5310   1.5733  -0.0151
 0SK  CBB  C  CR66  0  -0.218   1.5803   0.5443  -0.1307
 0SK  SAV  S  S2    0   0.123  -0.0721   1.0554  -0.3833
 0SK  CAJ  C  CR16  0  -0.353   3.8464   1.2398   0.2707
 0SK  CAW  C  CR6   0  -0.168   4.2081  -0.0932   0.4206
 0SK  CBG  C  CT    0   1.056   5.6312  -0.4674   0.7024
 0SK  FAG  F  F     0  -0.313   6.2081  -1.0388  -0.3647
 0SK  FAH  F  F     0  -0.300   6.3848   0.5828   1.0372
 0SK  FAF  F  F     0  -0.310   5.7212  -1.3528   1.7031
 0SK  CAK  C  CR16  0  -0.336   3.2777  -1.1033   0.2728
 0SK  CBA  C  CR66  0   0.016   1.9506  -0.7875  -0.0038
 0SK  CAZ  C  CR6   0   0.442   0.9738  -1.9017  -0.1466
 0SK  OAD  O  O     0  -0.446   1.3427  -3.0493   0.0446
 0SK  NAR  N  N     0  -0.486  -0.3100  -1.6582  -0.5072
 0SK  CAY  C  CR6   0   0.408  -0.8647  -0.4984  -0.6581
 0SK  NBF  N  NT    0  -0.450  -2.1415  -0.4073  -1.0328
 0SK  CAM  C  CH2   0  -0.338  -2.9890  -1.5938  -1.1105
 0SK  CAO  C  CH2   0  -0.476  -3.9813  -1.5973   0.0470
 0SK  CAL  C  CH2   0  -0.358  -2.9095   0.8276  -1.1068
 0SK  CAN  C  CH2   0  -0.461  -3.8865   0.9056   0.0591
 0SK  CBH  C  CT    0   0.515  -4.8076  -0.3185   0.0766
 0SK  OAT  O  O2    0  -0.522  -5.6328  -0.2864   1.2171
 0SK  OAS  O  O2    0  -0.504  -5.6708  -0.3118  -1.0335
 0SK  CAP  C  CH2   0  -0.225  -6.8328   0.3840  -0.6365
 0SK  CBD  C  CH1   0   0.011  -6.9736   0.0071   0.8346
 0SK  CAA  C  CH3   0  -0.686  -7.5654   1.0960   1.6996
 0SK  H1   H  HNH1  0   0.396   1.5346   3.0577  -0.9640
 0SK  H2   H  HOH1  0   0.479   2.9971   4.3080   0.7007
 0SK  H3   H  HCR6  0   0.289   4.5765   2.0283   0.3714
 0SK  H4   H  HCR6  0   0.278   3.5527  -2.1434   0.3807
 0SK  H5   H  HCH2  0   0.269  -3.5092  -1.5699  -2.0704
 0SK  H6   H  HCH2  0   0.292  -2.3694  -2.4834  -1.0914
 0SK  H7   H  HCH2  0   0.263  -4.6397  -2.4644  -0.0397
 0SK  H8   H  HCH2  0   0.253  -3.4350  -1.6885   0.9891
 0SK  H9   H  HCH2  0   0.294  -2.2647   1.7037  -1.1291
 0SK  H10  H  HCH2  0   0.282  -3.4464   0.8263  -2.0576
 0SK  H11  H  HCH2  0   0.251  -3.3320   0.9526   0.9999
 0SK  H12  H  HCH2  0   0.262  -4.4687   1.8269  -0.0189
 0SK  H13  H  HCH2  0   0.218  -6.7206   1.4687  -0.7630
 0SK  H14  H  HCH2  0   0.257  -7.6735   0.0528  -1.2454
 0SK  H15  H  HCH1  0   0.229  -7.5763  -0.9040   0.9311
 0SK  H16  H  HCH3  0   0.227  -6.9833   2.0165   1.6334
 0SK  H17  H  HCH3  0   0.235  -8.5833   1.3135   1.3733
 0SK  H18  H  HCH3  0   0.243  -7.6130   0.7919   2.7451

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
 0SK  CAA  CBD  single    1.511  0.020  1.511
 0SK  CBD  OAT  single    1.425  0.020  1.425
 0SK  CBD  CAP  single    1.525  0.020  1.525
 0SK  OAT  CBH  single    1.408  0.020  1.408
 0SK  FAF  CBG  single    1.339  0.020  1.339
 0SK  CAL  NBF  single    1.456  0.020  1.456
 0SK  CAL  CAN  single    1.523  0.020  1.523
 0SK  OAD  CAZ  double    1.221  0.020  1.221
 0SK  NAR  CAZ  single    1.356  0.020  1.356
 0SK  NAR  CAY  double    1.294  0.020  1.294
 0SK  NBF  CAY  single    1.334  0.020  1.334
 0SK  NBF  CAM  single    1.460  0.020  1.460
 0SK  CAZ  CBA  single    1.489  0.020  1.489
 0SK  CAY  SAV  single    1.766  0.020  1.766
 0SK  CAP  OAS  single    1.411  0.020  1.411
 0SK  CAM  CAO  single    1.525  0.020  1.525
 0SK  OAE  NBE  single    1.383  0.020  1.383
 0SK  CBH  CAN  single    1.532  0.020  1.532
 0SK  CBH  CAO  single    1.523  0.020  1.523
 0SK  CBH  OAS  single    1.406  0.020  1.406
 0SK  CBA  CAK  aromatic  1.392  0.020  1.392
 0SK  CBA  CBB  aromatic  1.388  0.020  1.388
 0SK  CAK  CAW  aromatic  1.381  0.020  1.381
 0SK  SAV  CBB  single    1.748  0.020  1.748
 0SK  CBB  CAX  aromatic  1.406  0.020  1.406
 0SK  CAW  CBG  single    1.498  0.020  1.498
 0SK  CAW  CAJ  aromatic  1.389  0.020  1.389
 0SK  CBG  FAH  single    1.335  0.020  1.335
 0SK  CBG  FAG  single    1.341  0.020  1.341
 0SK  CAX  CAJ  aromatic  1.387  0.020  1.387
 0SK  CAX  NBE  single    1.393  0.020  1.393
 0SK  NBE  H1   single    0.890  0.020  1.040
 0SK  OAE  H2   single    0.850  0.020  0.980
 0SK  CAJ  H3   single    0.930  0.020  1.080
 0SK  CAK  H4   single    0.930  0.020  1.080
 0SK  CAM  H5   single    0.970  0.020  1.090
 0SK  CAM  H6   single    0.970  0.020  1.090
 0SK  CAO  H7   single    0.970  0.020  1.090
 0SK  CAO  H8   single    0.970  0.020  1.090
 0SK  CAL  H9   single    0.970  0.020  1.090
 0SK  CAL  H10  single    0.970  0.020  1.090
 0SK  CAN  H11  single    0.970  0.020  1.090
 0SK  CAN  H12  single    0.970  0.020  1.090
 0SK  CAP  H13  single    0.970  0.020  1.090
 0SK  CAP  H14  single    0.970  0.020  1.090
 0SK  CBD  H15  single    0.970  0.020  1.090
 0SK  CAA  H16  single    0.970  0.020  1.090
 0SK  CAA  H17  single    0.970  0.020  1.090
 0SK  CAA  H18  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
 0SK  H1   NBE  CAX  113.40  3.000
 0SK  H1   NBE  OAE  107.51  3.000
 0SK  CAX  NBE  OAE  113.89  3.000
 0SK  H2   OAE  NBE  104.73  3.000
 0SK  CAJ  CAX  CBB  118.84  3.000
 0SK  CAJ  CAX  NBE  122.87  3.000
 0SK  CBB  CAX  NBE  118.22  3.000
 0SK  CBA  CBB  SAV  123.09  3.000
 0SK  SAV  CBB  CAX  115.92  3.000
 0SK  CBA  CBB  CAX  120.95  3.000
 0SK  CAY  SAV  CBB  100.93  3.000
 0SK  H3   CAJ  CAW  120.99  3.000
 0SK  H3   CAJ  CAX  119.02  3.000
 0SK  CAW  CAJ  CAX  119.99  3.000
 0SK  CAK  CAW  CBG  118.51  3.000
 0SK  CBG  CAW  CAJ  120.48  3.000
 0SK  CAK  CAW  CAJ  120.98  3.000
 0SK  FAF  CBG  FAH  107.14  3.000
 0SK  FAH  CBG  FAG  106.97  3.000
 0SK  FAF  CBG  FAG  106.50  3.000
 0SK  FAG  CBG  CAW  111.43  3.000
 0SK  FAH  CBG  CAW  112.76  3.000
 0SK  FAF  CBG  CAW  111.68  3.000
 0SK  H4   CAK  CBA  118.72  3.000
 0SK  H4   CAK  CAW  121.43  3.000
 0SK  CBA  CAK  CAW  119.84  3.000
 0SK  CAZ  CBA  CAK  118.35  3.000
 0SK  CAK  CBA  CBB  119.36  3.000
 0SK  CAZ  CBA  CBB  122.29  3.000
 0SK  NAR  CAZ  OAD  119.79  3.000
 0SK  NAR  CAZ  CBA  120.84  3.000
 0SK  OAD  CAZ  CBA  119.37  3.000
 0SK  CAY  NAR  CAZ  126.71  3.000
 0SK  NBF  CAY  NAR  120.27  3.000
 0SK  NBF  CAY  SAV  114.42  3.000
 0SK  NAR  CAY  SAV  125.31  3.000
 0SK  CAL  NBF  CAM  112.35  3.000
 0SK  CAM  NBF  CAY  121.01  3.000
 0SK  CAL  NBF  CAY  125.24  3.000
 0SK  H6   CAM  H5   107.79  3.000
 0SK  H6   CAM  CAO  110.89  3.000
 0SK  H5   CAM  CAO  110.94  3.000
 0SK  H6   CAM  NBF  109.52  3.000
 0SK  H5   CAM  NBF  107.79  3.000
 0SK  CAO  CAM  NBF  109.83  3.000
 0SK  H8   CAO  H7   107.68  3.000
 0SK  H8   CAO  CBH  108.94  3.000
 0SK  H7   CAO  CBH  109.95  3.000
 0SK  H8   CAO  CAM  109.22  3.000
 0SK  H7   CAO  CAM  109.51  3.000
 0SK  CBH  CAO  CAM  111.46  3.000
 0SK  H10  CAL  H9   105.93  3.000
 0SK  H10  CAL  CAN  110.55  3.000
 0SK  H9   CAL  CAN  110.77  3.000
 0SK  H10  CAL  NBF  107.62  3.000
 0SK  H9   CAL  NBF  111.81  3.000
 0SK  CAN  CAL  NBF  110.05  3.000
 0SK  H12  CAN  H11  107.19  3.000
 0SK  H12  CAN  CBH  110.74  3.000
 0SK  H11  CAN  CBH  109.24  3.000
 0SK  H12  CAN  CAL  109.29  3.000
 0SK  H11  CAN  CAL  109.61  3.000
 0SK  CBH  CAN  CAL  110.70  3.000
 0SK  OAS  CBH  OAT  106.24  3.000
 0SK  OAS  CBH  CAN  110.87  3.000
 0SK  OAT  CBH  CAN  110.08  3.000
 0SK  OAS  CBH  CAO  108.77  3.000
 0SK  CAN  CBH  CAO  110.15  3.000
 0SK  OAT  CBH  CAO  110.66  3.000
 0SK  CBD  OAT  CBH  109.79  3.000
 0SK  CAP  OAS  CBH  106.60  3.000
 0SK  H14  CAP  H13  108.35  3.000
 0SK  H14  CAP  CBD  113.12  3.000
 0SK  H13  CAP  CBD  111.39  3.000
 0SK  H14  CAP  OAS  109.16  3.000
 0SK  H13  CAP  OAS  111.75  3.000
 0SK  CBD  CAP  OAS  103.03  3.000
 0SK  H15  CBD  CAA  109.45  3.000
 0SK  H15  CBD  CAP  109.94  3.000
 0SK  CAA  CBD  CAP  114.21  3.000
 0SK  H15  CBD  OAT  108.81  3.000
 0SK  CAP  CBD  OAT  102.88  3.000
 0SK  CAA  CBD  OAT  111.30  3.000
 0SK  H18  CAA  H17  107.57  3.000
 0SK  H18  CAA  H16  108.47  3.000
 0SK  H17  CAA  H16  108.15  3.000
 0SK  H18  CAA  CBD  111.42  3.000
 0SK  H17  CAA  CBD  109.75  3.000
 0SK  H16  CAA  CBD  111.36  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
 0SK  CONST_01  CAK  CBA  CBB  CAX     0.00   0.0  0
 0SK  CONST_02  CAK  CAW  CAJ  CAX     0.00   0.0  0
 0SK  CONST_03  CAW  CAK  CBA  CBB     0.00   0.0  0
 0SK  CONST_04  CAW  CAJ  CAX  CBB     0.00   0.0  0
 0SK  CONST_05  CBA  CAK  CAW  CAJ     0.00   0.0  0
 0SK  CONST_06  CBA  CBB  CAX  CAJ     0.00   0.0  0
 0SK  CONST_07  CAZ  NAR  CAY  SAV     0.00   0.0  0
 0SK  CONST_08  CAL  NBF  CAY  SAV     0.00   0.0  0
 0SK  CONST_09  CAM  NBF  CAY  SAV   180.00   0.0  0
 0SK  CONST_10  NBF  CAY  NAR  CAZ   180.00   0.0  0
 0SK  CONST_11  CAL  NBF  CAY  NAR   180.00   0.0  0
 0SK  CONST_12  CAM  NBF  CAY  NAR     0.00   0.0  0
 0SK  CONST_13  CBA  CBB  CAX  NBE   180.00   0.0  0
 0SK  CONST_14  SAV  CBB  CAX  NBE     0.00   0.0  0
 0SK  CONST_15  CAW  CAJ  CAX  NBE   180.00   0.0  0
 0SK  CONST_16  CBG  CAW  CAJ  CAX   180.00   0.0  0
 0SK  CONST_17  CBA  CAK  CAW  CBG   180.00   0.0  0
 0SK  CONST_18  H4   CAK  CBA  CBB   180.00   0.0  0
 0SK  CONST_19  H3   CAJ  CAX  CBB   180.00   0.0  0
 0SK  CONST_20  CBB  CAX  NBE  OAE   180.00   0.0  0
 0SK  CONST_21  CAJ  CAX  NBE  OAE     0.00   0.0  0
 0SK  Var_01    NAR  CAZ  CBA  CBB     4.94  30.0  1
 0SK  Var_02    NAR  CAY  SAV  CBB     8.04  30.0  1
 0SK  Var_03    CAN  CAL  NBF  CAY  -105.48  30.0  1
 0SK  Var_04    CAO  CAM  NBF  CAY   106.94  30.0  1
 0SK  Var_05    CBH  CAN  CAL  NBF   -56.71  30.0  1
 0SK  Var_06    CBH  CAO  CAM  NBF    55.76  30.0  1
 0SK  Var_07    OAT  CBH  CAO  CAM  -174.78  30.0  1
 0SK  Var_08    CAL  CAN  CBH  CAO    53.06  30.0  1
 0SK  Var_09    CBD  CAP  OAS  CBH   -34.40  30.0  1
 0SK  Var_10    FAF  CBG  CAW  CAJ   132.89  30.0  2

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
 0SK  chir_01  CBD  CAA  OAT  CAP  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
 0SK  plan-1  NBE  0.020
 0SK  plan-1  CAX  0.020
 0SK  plan-1  CBB  0.020
 0SK  plan-1  SAV  0.020
 0SK  plan-1  CAJ  0.020
 0SK  plan-1  CAW  0.020
 0SK  plan-1  CBG  0.020
 0SK  plan-1  CAK  0.020
 0SK  plan-1  CBA  0.020
 0SK  plan-1  CAZ  0.020
 0SK  plan-1  H3   0.020
 0SK  plan-1  H4   0.020
 0SK  plan-2  NBE  0.020
 0SK  plan-2  OAE  0.020
 0SK  plan-2  CAX  0.020
 0SK  plan-2  H1   0.020
 0SK  plan-3  CBA  0.020
 0SK  plan-3  CAZ  0.020
 0SK  plan-3  OAD  0.020
 0SK  plan-3  NAR  0.020
 0SK  plan-4  SAV  0.020
 0SK  plan-4  CAZ  0.020
 0SK  plan-4  NAR  0.020
 0SK  plan-4  CAY  0.020
 0SK  plan-4  NBF  0.020
 0SK  plan-4  CAM  0.020
 0SK  plan-4  CAL  0.020

