# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:19:26 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)n2cccn2
#
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
 R5T  R5T  'tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate'  ligand  44  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R5T
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
 R5T  CAA  C  CH3   0  -0.668   5.5709  -0.4108   1.0423
 R5T  CAX  C  CT    0   0.183   4.9877  -1.3924   0.0334
 R5T  CAB  C  CH3   0  -0.672   5.5764  -1.1920  -1.3583
 R5T  CAC  C  CH3   0  -0.658   5.2396  -2.8220   0.4961
 R5T  OAQ  O  O2    0  -0.500   3.5361  -1.3052   0.0081
 R5T  CAR  C  C     0   0.781   2.8925  -0.2082  -0.3705
 R5T  OAD  O  O     0  -0.514   3.3953   0.8311  -0.7487
 R5T  N    N  NH1   0  -0.674   1.5555  -0.3815  -0.2819
 R5T  CA   C  CH1   0  -0.229   0.6660   0.6591  -0.7175
 R5T  C    C  C     0   0.530   0.9395   1.9484   0.0703
 R5T  O    O  O     0  -0.458   1.1500   1.9514   1.2647
 R5T  NAO  N  NH1   0  -0.370   0.8042   3.0500  -0.6866
 R5T  OAF  O  OH1   0  -0.541   1.0818   4.2712  -0.1510
 R5T  CAT  C  CR6   0   0.084  -0.7719   0.2683  -0.4787
 R5T  CAJ  C  CR16  0  -0.274  -1.1932  -0.2159   0.7574
 R5T  CAL  C  CR16  0  -0.286  -2.5185  -0.5488   0.9753
 R5T  CAI  C  CR16  0  -0.303  -1.7127   0.4280  -1.4875
 R5T  CAK  C  CR16  0  -0.305  -3.0464   0.1165  -1.2767
 R5T  CAU  C  CR6   0   0.378  -3.4505  -0.3824  -0.0444
 R5T  NAW  N  NR5   0  -0.401  -4.7977  -0.7230   0.1756
 R5T  NAN  N  N     0  -0.279  -5.2782  -0.8046   1.4189
 R5T  CAH  C  CR15  0  -0.032  -6.5413  -1.1466   1.2842
 R5T  CAG  C  CR15  0  -0.508  -6.8945  -1.2934  -0.0705
 R5T  CAM  C  CR15  0   0.039  -5.7410  -1.0130  -0.7534
 R5T  H1   H  HCH3  0   0.235   6.6422  -0.5932   1.1372
 R5T  H2   H  HCH3  0   0.246   5.4356   0.6259   0.7415
 R5T  H3   H  HCH3  0   0.235   5.1244  -0.5496   2.0284
 R5T  H4   H  HCH3  0   0.236   6.6380  -1.4403  -1.3320
 R5T  H5   H  HCH3  0   0.236   5.1008  -1.8537  -2.0841
 R5T  H6   H  HCH3  0   0.247   5.4824  -0.1670  -1.7096
 R5T  H7   H  HCH3  0   0.238   4.8025  -3.0074   1.4782
 R5T  H8   H  HCH3  0   0.238   4.8275  -3.5468  -0.2076
 R5T  H9   H  HCH3  0   0.231   6.3124  -2.9992   0.5693
 R5T  H10  H  HNH1  0   0.408   1.1790  -1.2892  -0.0600
 R5T  H11  H  HCH1  0   0.293   0.7954   0.8495  -1.7891
 R5T  H12  H  HNH1  0   0.416   0.8502   3.0153  -1.6950
 R5T  H13  H  HOH1  0   0.480   0.2286   4.6618   0.0775
 R5T  H14  H  HCR6  0   0.269  -0.4852  -0.3389   1.5667
 R5T  H15  H  HCR6  0   0.280  -2.8274  -0.9349   1.9358
 R5T  H16  H  HCR6  0   0.267  -1.4089   0.8076  -2.4549
 R5T  H17  H  HCR6  0   0.283  -3.7578   0.2750  -2.0758
 R5T  H18  H  HCR5  0   0.270  -7.1641  -1.2760   2.1562
 R5T  H19  H  HCR5  0   0.271  -7.8488  -1.5706  -0.4847
 R5T  H20  H  HCR5  0   0.301  -5.5282  -1.0190  -1.8092

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
 R5T  CAB  CAX  single    1.524  0.020  1.524
 R5T  CAA  CAX  single    1.524  0.020  1.524
 R5T  CAX  CAC  single    1.524  0.020  1.524
 R5T  CAX  OAQ  single    1.454  0.020  1.454
 R5T  OAF  NAO  single    1.362  0.020  1.362
 R5T  OAQ  CAR  single    1.327  0.020  1.327
 R5T  O    C    double    1.213  0.020  1.213
 R5T  NAO  C    single    1.343  0.020  1.343
 R5T  C    CA   single    1.535  0.020  1.535
 R5T  OAD  CAR  double    1.215  0.020  1.215
 R5T  CAR  N    single    1.351  0.020  1.351
 R5T  N    CA   single    1.437  0.020  1.437
 R5T  CA   CAT  single    1.509  0.020  1.509
 R5T  CAT  CAI  aromatic  1.389  0.020  1.389
 R5T  CAT  CAJ  aromatic  1.393  0.020  1.393
 R5T  CAI  CAK  aromatic  1.386  0.020  1.386
 R5T  CAJ  CAL  aromatic  1.384  0.020  1.384
 R5T  CAK  CAU  aromatic  1.390  0.020  1.390
 R5T  CAL  CAU  aromatic  1.392  0.020  1.392
 R5T  CAU  NAW  single    1.407  0.020  1.407
 R5T  NAW  NAN  aromatic  1.335  0.020  1.335
 R5T  NAW  CAM  aromatic  1.355  0.020  1.355
 R5T  NAN  CAH  aromatic  1.316  0.020  1.316
 R5T  CAM  CAG  aromatic  1.370  0.020  1.370
 R5T  CAH  CAG  aromatic  1.408  0.020  1.408
 R5T  CAA  H1   single    0.970  0.020  1.090
 R5T  CAA  H2   single    0.970  0.020  1.090
 R5T  CAA  H3   single    0.970  0.020  1.090
 R5T  CAB  H4   single    0.970  0.020  1.090
 R5T  CAB  H5   single    0.970  0.020  1.090
 R5T  CAB  H6   single    0.970  0.020  1.090
 R5T  CAC  H7   single    0.970  0.020  1.090
 R5T  CAC  H8   single    0.970  0.020  1.090
 R5T  CAC  H9   single    0.970  0.020  1.090
 R5T  N    H10  single    0.860  0.020  1.020
 R5T  CA   H11  single    0.970  0.020  1.090
 R5T  NAO  H12  single    0.890  0.020  1.040
 R5T  OAF  H13  single    0.850  0.020  0.980
 R5T  CAJ  H14  single    0.930  0.020  1.080
 R5T  CAL  H15  single    0.930  0.020  1.080
 R5T  CAI  H16  single    0.930  0.020  1.080
 R5T  CAK  H17  single    0.930  0.020  1.080
 R5T  CAH  H18  single    0.930  0.020  1.080
 R5T  CAG  H19  single    0.930  0.020  1.080
 R5T  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
 R5T  H3   CAA  H2   108.67  3.000
 R5T  H3   CAA  H1   107.58  3.000
 R5T  H2   CAA  H1   107.79  3.000
 R5T  H3   CAA  CAX  111.09  3.000
 R5T  H2   CAA  CAX  112.54  3.000
 R5T  H1   CAA  CAX  109.01  3.000
 R5T  OAQ  CAX  CAC  103.10  3.000
 R5T  OAQ  CAX  CAB  111.20  3.000
 R5T  CAC  CAX  CAB  109.68  3.000
 R5T  OAQ  CAX  CAA  110.79  3.000
 R5T  CAC  CAX  CAA  109.89  3.000
 R5T  CAB  CAX  CAA  111.84  3.000
 R5T  H6   CAB  H5   108.60  3.000
 R5T  H6   CAB  H4   107.85  3.000
 R5T  H5   CAB  H4   107.59  3.000
 R5T  H6   CAB  CAX  112.67  3.000
 R5T  H5   CAB  CAX  111.05  3.000
 R5T  H4   CAB  CAX  108.91  3.000
 R5T  H9   CAC  H8   107.89  3.000
 R5T  H9   CAC  H7   107.83  3.000
 R5T  H8   CAC  H7   108.45  3.000
 R5T  H9   CAC  CAX  109.62  3.000
 R5T  H8   CAC  CAX  111.41  3.000
 R5T  H7   CAC  CAX  111.50  3.000
 R5T  CAR  OAQ  CAX  122.58  3.000
 R5T  N    CAR  OAD  122.66  3.000
 R5T  N    CAR  OAQ  110.80  3.000
 R5T  OAD  CAR  OAQ  126.54  3.000
 R5T  H10  N    CA   119.21  3.000
 R5T  H10  N    CAR  119.99  3.000
 R5T  CA   N    CAR  120.00  3.000
 R5T  H11  CA   CAT  108.19  3.000
 R5T  H11  CA   C    109.55  3.000
 R5T  CAT  CA   C    107.82  3.000
 R5T  H11  CA   N    110.43  3.000
 R5T  CAT  CA   N    110.76  3.000
 R5T  C    CA   N    110.02  3.000
 R5T  NAO  C    O    124.77  3.000
 R5T  NAO  C    CA   112.43  3.000
 R5T  O    C    CA   122.56  3.000
 R5T  H12  NAO  OAF  114.46  3.000
 R5T  H12  NAO  C    121.99  3.000
 R5T  OAF  NAO  C    119.55  3.000
 R5T  H13  OAF  NAO  106.00  3.000
 R5T  CAI  CAT  CAJ  118.68  3.000
 R5T  CAJ  CAT  CA   121.24  3.000
 R5T  CAI  CAT  CA   120.05  3.000
 R5T  H14  CAJ  CAL  118.77  3.000
 R5T  H14  CAJ  CAT  120.35  3.000
 R5T  CAL  CAJ  CAT  120.87  3.000
 R5T  H15  CAL  CAU  120.18  3.000
 R5T  H15  CAL  CAJ  120.00  3.000
 R5T  CAU  CAL  CAJ  119.82  3.000
 R5T  H16  CAI  CAK  119.00  3.000
 R5T  H16  CAI  CAT  119.95  3.000
 R5T  CAK  CAI  CAT  121.04  3.000
 R5T  H17  CAK  CAU  121.10  3.000
 R5T  H17  CAK  CAI  119.19  3.000
 R5T  CAU  CAK  CAI  119.70  3.000
 R5T  NAW  CAU  CAK  120.27  3.000
 R5T  NAW  CAU  CAL  119.86  3.000
 R5T  CAK  CAU  CAL  119.87  3.000
 R5T  CAM  NAW  NAN  112.01  3.000
 R5T  CAM  NAW  CAU  127.66  3.000
 R5T  NAN  NAW  CAU  120.33  3.000
 R5T  CAH  NAN  NAW  105.43  3.000
 R5T  H18  CAH  CAG  128.34  3.000
 R5T  H18  CAH  NAN  120.16  3.000
 R5T  CAG  CAH  NAN  111.50  3.000
 R5T  H19  CAG  CAM  127.40  3.000
 R5T  H19  CAG  CAH  128.28  3.000
 R5T  CAM  CAG  CAH  104.32  3.000
 R5T  H20  CAM  CAG  130.85  3.000
 R5T  H20  CAM  NAW  122.39  3.000
 R5T  CAG  CAM  NAW  106.75  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
 R5T  CONST_01  CAU  CAK  CAI  CAT     0.00   0.0  0
 R5T  CONST_02  CAU  CAL  CAJ  CAT     0.00   0.0  0
 R5T  CONST_03  CAK  CAI  CAT  CAJ     0.00   0.0  0
 R5T  CONST_04  CAK  CAU  CAL  CAJ     0.00   0.0  0
 R5T  CONST_05  NAW  CAU  CAL  CAJ   180.00   0.0  0
 R5T  CONST_06  CAI  CAT  CAJ  CAL     0.00   0.0  0
 R5T  CONST_07  CAI  CAK  CAU  CAL     0.00   0.0  0
 R5T  CONST_10  NAW  CAU  CAK  CAI   180.00   0.0  0
 R5T  CONST_13  CAH  NAN  NAW  CAU   180.00   0.0  0
 R5T  CONST_14  CAG  CAM  NAW  CAU   180.00   0.0  0
 R5T  CONST_15  CAG  CAH  NAN  NAW     0.00   0.0  0
 R5T  CONST_16  CAH  CAG  CAM  NAW     0.00   0.0  0
 R5T  CONST_17  CAG  CAM  NAW  NAN     0.00   0.0  0
 R5T  CONST_18  CAM  CAG  CAH  NAN     0.00   0.0  0
 R5T  CONST_19  CAM  NAW  NAN  CAH     0.00   0.0  0
 R5T  CONST_20  CAK  CAI  CAT  CA    180.00   0.0  0
 R5T  CONST_21  CAL  CAJ  CAT  CA    180.00   0.0  0
 R5T  CONST_22  H17  CAK  CAI  CAT   180.00   0.0  0
 R5T  CONST_23  H15  CAL  CAJ  CAT   180.00   0.0  0
 R5T  CONST_24  H16  CAI  CAT  CAJ   180.00   0.0  0
 R5T  CONST_25  H14  CAJ  CAT  CAI   180.00   0.0  0
 R5T  CONST_26  H20  CAM  NAW  CAU     0.00   0.0  0
 R5T  CONST_27  H18  CAH  NAN  NAW   180.00   0.0  0
 R5T  CONST_28  H19  CAG  CAM  NAW   180.00   0.0  0
 R5T  CONST_29  OAF  NAO  C    CA    180.00   0.0  0
 R5T  CONST_30  OAF  NAO  C    O       0.00   0.0  0
 R5T  Var_01    OAD  CAR  OAQ  CAX     0.87  30.0  3
 R5T  Var_02    CA   N    CAR  OAQ  -176.44  30.0  2
 R5T  Var_03    H4   CAB  CAX  CAA    65.63  30.0  3
 R5T  Var_04    H7   CAC  CAX  CAA    58.43  30.0  3
 R5T  Var_05    H1   CAA  CAX  CAB   -62.95  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
 R5T  chir_01  CA  C  N  CAT  negativ

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
 R5T  plan-1  CAU  0.020
 R5T  plan-1  NAW  0.020
 R5T  plan-1  NAN  0.020
 R5T  plan-1  CAH  0.020
 R5T  plan-1  CAG  0.020
 R5T  plan-1  CAM  0.020
 R5T  plan-1  H18  0.020
 R5T  plan-1  H19  0.020
 R5T  plan-1  H20  0.020
 R5T  plan-2  CA   0.020
 R5T  plan-2  CAT  0.020
 R5T  plan-2  CAJ  0.020
 R5T  plan-2  CAL  0.020
 R5T  plan-2  CAI  0.020
 R5T  plan-2  CAK  0.020
 R5T  plan-2  CAU  0.020
 R5T  plan-2  NAW  0.020
 R5T  plan-2  H14  0.020
 R5T  plan-2  H15  0.020
 R5T  plan-2  H16  0.020
 R5T  plan-2  H17  0.020
 R5T  plan-3  CA   0.020
 R5T  plan-3  C    0.020
 R5T  plan-3  O    0.020
 R5T  plan-3  NAO  0.020
 R5T  plan-3  OAF  0.020
 R5T  plan-3  H12  0.020
 R5T  plan-4  OAQ  0.020
 R5T  plan-4  CAR  0.020
 R5T  plan-4  OAD  0.020
 R5T  plan-4  N    0.020

