# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:28:07 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)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)c2cc(F)c(F)c(F)c2
#
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
 4SZ  4SZ  'tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate'  ligand  47  28  .  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_4SZ
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
 4SZ  CAA  C  CH3   0  -0.669   6.8568  -0.7791   0.9896
 4SZ  CBB  C  CT    0   0.183   6.1997  -1.6972  -0.0342
 4SZ  CAB  C  CH3   0  -0.671   6.8132  -1.5292  -1.4192
 4SZ  CAC  C  CH3   0  -0.658   6.3267  -3.1481   0.4125
 4SZ  OAR  O  O2    0  -0.500   4.7607  -1.4885  -0.0697
 4SZ  CAS  C  C     0   0.780   4.2153  -0.3306  -0.4211
 4SZ  OAD  O  O     0  -0.513   4.8071   0.6725  -0.7659
 4SZ  N    N  NH1   0  -0.675   2.8677  -0.3935  -0.3460
 4SZ  CA   C  CH1   0  -0.231   2.0715   0.7319  -0.7474
 4SZ  C    C  C     0   0.530   2.4395   1.9665   0.0889
 4SZ  O    O  O     0  -0.458   2.6576   1.9079   1.2805
 4SZ  NAP  N  NH1   0  -0.369   2.3781   3.1025  -0.6244
 4SZ  OAF  O  OH1   0  -0.541   2.7301   4.2836  -0.0457
 4SZ  CAY  C  CR6   0   0.086   0.6037   0.4541  -0.5316
 4SZ  CAM  C  CR16  0  -0.269   0.1355  -0.0385   0.6840
 4SZ  CAK  C  CR16  0  -0.288  -1.2179  -0.2576   0.8771
 4SZ  CAL  C  CR16  0  -0.295  -0.3106   0.7283  -1.5413
 4SZ  CAJ  C  CR16  0  -0.288  -1.6659   0.5170  -1.3452
 4SZ  CAW  C  CR6   0   0.081  -2.1399   0.0192  -0.1327
 4SZ  CAX  C  CR6   0   0.108  -3.5826  -0.2055   0.0793
 4SZ  CAN  C  CR16  0  -0.483  -4.0265  -1.3089   0.8072
 4SZ  CAU  C  CR6   0   0.437  -5.3779  -1.5015   0.9979
 4SZ  FAG  F  F     0  -0.299  -5.8173  -2.5579   1.6829
 4SZ  CAZ  C  CR6   0   0.256  -6.3106  -0.6212   0.4803
 4SZ  FAI  F  F     0  -0.294  -7.6129  -0.8191   0.6719
 4SZ  CAV  C  CR6   0   0.437  -5.8607   0.4703  -0.2399
 4SZ  FAH  F  F     0  -0.299  -6.7626   1.3244  -0.7244
 4SZ  CAO  C  CR16  0  -0.482  -4.5156   0.6881  -0.4453
 4SZ  H1   H  HCH3  0   0.235   6.3678  -0.8609   1.9617
 4SZ  H2   H  HCH3  0   0.235   7.8979  -1.0781   1.1178
 4SZ  H3   H  HCH3  0   0.246   6.8447   0.2639   0.6808
 4SZ  H4   H  HCH3  0   0.235   7.8561  -1.8460  -1.3841
 4SZ  H5   H  HCH3  0   0.236   6.3024  -2.1536  -2.1540
 4SZ  H6   H  HCH3  0   0.247   6.7893  -0.4975  -1.7630
 4SZ  H7   H  HCH3  0   0.238   5.8854  -3.3040   1.3980
 4SZ  H8   H  HCH3  0   0.238   5.8437  -3.8259  -0.2929
 4SZ  H9   H  HCH3  0   0.231   7.3798  -3.4232   0.4711
 4SZ  H10  H  HNH1  0   0.408   2.4138  -1.2688  -0.1391
 4SZ  H11  H  HCH1  0   0.293   2.2272   0.9510  -1.8099
 4SZ  H12  H  HNH1  0   0.416   2.4003   3.1065  -1.6342
 4SZ  H13  H  HOH1  0   0.480   1.9029   4.7146   0.2052
 4SZ  H14  H  HCR6  0   0.266   0.8239  -0.2384   1.4951
 4SZ  H15  H  HCR6  0   0.264  -1.5592  -0.6228   1.8373
 4SZ  H16  H  HCR6  0   0.263   0.0364   1.1025  -2.4965
 4SZ  H17  H  HCR6  0   0.264  -2.3531   0.7196  -2.1568
 4SZ  H18  H  HCR6  0   0.294  -3.3314  -2.0336   1.2108
 4SZ  H19  H  HCR6  0   0.294  -4.2036   1.5687  -0.9913

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
 4SZ  CAC  CBB  single    1.523  0.020  1.523
 4SZ  CAB  CBB  single    1.524  0.020  1.524
 4SZ  CBB  CAA  single    1.524  0.020  1.524
 4SZ  CBB  OAR  single    1.454  0.020  1.454
 4SZ  OAF  NAP  single    1.362  0.020  1.362
 4SZ  OAR  CAS  single    1.327  0.020  1.327
 4SZ  NAP  C    single    1.343  0.020  1.343
 4SZ  O    C    double    1.213  0.020  1.213
 4SZ  OAD  CAS  double    1.215  0.020  1.215
 4SZ  CAS  N    single    1.351  0.020  1.351
 4SZ  C    CA   single    1.536  0.020  1.536
 4SZ  N    CA   single    1.436  0.020  1.436
 4SZ  CA   CAY  single    1.509  0.020  1.509
 4SZ  CAY  CAL  aromatic  1.389  0.020  1.389
 4SZ  CAY  CAM  aromatic  1.393  0.020  1.393
 4SZ  CAL  CAJ  aromatic  1.386  0.020  1.386
 4SZ  CAM  CAK  aromatic  1.384  0.020  1.384
 4SZ  CAJ  CAW  aromatic  1.394  0.020  1.394
 4SZ  CAK  CAW  aromatic  1.395  0.020  1.395
 4SZ  CAW  CAX  single    1.475  0.020  1.475
 4SZ  CAX  CAO  aromatic  1.394  0.020  1.394
 4SZ  CAX  CAN  aromatic  1.394  0.020  1.394
 4SZ  CAO  CAV  aromatic  1.378  0.020  1.378
 4SZ  CAN  CAU  aromatic  1.378  0.020  1.378
 4SZ  CAV  FAH  single    1.333  0.020  1.333
 4SZ  CAV  CAZ  aromatic  1.383  0.020  1.383
 4SZ  CAU  CAZ  aromatic  1.383  0.020  1.383
 4SZ  CAU  FAG  single    1.333  0.020  1.333
 4SZ  CAZ  FAI  single    1.331  0.020  1.331
 4SZ  CAA  H1   single    0.970  0.020  1.090
 4SZ  CAA  H2   single    0.970  0.020  1.090
 4SZ  CAA  H3   single    0.970  0.020  1.090
 4SZ  CAB  H4   single    0.970  0.020  1.090
 4SZ  CAB  H5   single    0.970  0.020  1.090
 4SZ  CAB  H6   single    0.970  0.020  1.090
 4SZ  CAC  H7   single    0.970  0.020  1.090
 4SZ  CAC  H8   single    0.970  0.020  1.090
 4SZ  CAC  H9   single    0.970  0.020  1.090
 4SZ  N    H10  single    0.860  0.020  1.020
 4SZ  CA   H11  single    0.970  0.020  1.090
 4SZ  NAP  H12  single    0.890  0.020  1.040
 4SZ  OAF  H13  single    0.850  0.020  0.980
 4SZ  CAM  H14  single    0.930  0.020  1.080
 4SZ  CAK  H15  single    0.930  0.020  1.080
 4SZ  CAL  H16  single    0.930  0.020  1.080
 4SZ  CAJ  H17  single    0.930  0.020  1.080
 4SZ  CAN  H18  single    0.930  0.020  1.080
 4SZ  CAO  H19  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
 4SZ  H3   CAA  H2   107.87  3.000
 4SZ  H3   CAA  H1   108.64  3.000
 4SZ  H2   CAA  H1   107.60  3.000
 4SZ  H3   CAA  CBB  112.47  3.000
 4SZ  H2   CAA  CBB  108.99  3.000
 4SZ  H1   CAA  CBB  111.11  3.000
 4SZ  OAR  CBB  CAC  103.08  3.000
 4SZ  OAR  CBB  CAB  111.11  3.000
 4SZ  CAC  CBB  CAB  109.75  3.000
 4SZ  OAR  CBB  CAA  110.89  3.000
 4SZ  CAB  CBB  CAA  111.75  3.000
 4SZ  CAC  CBB  CAA  109.93  3.000
 4SZ  H6   CAB  H5   108.64  3.000
 4SZ  H6   CAB  H4   107.86  3.000
 4SZ  H5   CAB  H4   107.64  3.000
 4SZ  H6   CAB  CBB  112.51  3.000
 4SZ  H5   CAB  CBB  111.13  3.000
 4SZ  H4   CAB  CBB  108.88  3.000
 4SZ  H9   CAC  H8   107.80  3.000
 4SZ  H9   CAC  H7   107.83  3.000
 4SZ  H8   CAC  H7   108.43  3.000
 4SZ  H9   CAC  CBB  109.67  3.000
 4SZ  H8   CAC  CBB  111.42  3.000
 4SZ  H7   CAC  CBB  111.55  3.000
 4SZ  CAS  OAR  CBB  122.56  3.000
 4SZ  N    CAS  OAD  122.69  3.000
 4SZ  N    CAS  OAR  110.76  3.000
 4SZ  OAD  CAS  OAR  126.54  3.000
 4SZ  H10  N    CA   119.25  3.000
 4SZ  H10  N    CAS  120.08  3.000
 4SZ  CA   N    CAS  120.07  3.000
 4SZ  H11  CA   CAY  108.28  3.000
 4SZ  H11  CA   C    109.46  3.000
 4SZ  CAY  CA   C    107.65  3.000
 4SZ  H11  CA   N    110.42  3.000
 4SZ  CAY  CA   N    110.79  3.000
 4SZ  C    CA   N    110.18  3.000
 4SZ  NAP  C    O    124.82  3.000
 4SZ  O    C    CA   122.63  3.000
 4SZ  NAP  C    CA   112.32  3.000
 4SZ  H12  NAP  OAF  114.57  3.000
 4SZ  H12  NAP  C    122.23  3.000
 4SZ  OAF  NAP  C    119.75  3.000
 4SZ  H13  OAF  NAP  106.02  3.000
 4SZ  CAL  CAY  CAM  118.87  3.000
 4SZ  CAM  CAY  CA   121.12  3.000
 4SZ  CAL  CAY  CA   119.98  3.000
 4SZ  H14  CAM  CAK  119.21  3.000
 4SZ  H14  CAM  CAY  120.37  3.000
 4SZ  CAK  CAM  CAY  120.42  3.000
 4SZ  H15  CAK  CAW  120.04  3.000
 4SZ  H15  CAK  CAM  119.03  3.000
 4SZ  CAW  CAK  CAM  120.91  3.000
 4SZ  H16  CAL  CAJ  119.40  3.000
 4SZ  H16  CAL  CAY  119.89  3.000
 4SZ  CAJ  CAL  CAY  120.71  3.000
 4SZ  H17  CAJ  CAW  120.21  3.000
 4SZ  H17  CAJ  CAL  119.09  3.000
 4SZ  CAW  CAJ  CAL  120.68  3.000
 4SZ  CAX  CAW  CAJ  120.79  3.000
 4SZ  CAX  CAW  CAK  120.80  3.000
 4SZ  CAJ  CAW  CAK  118.41  3.000
 4SZ  CAO  CAX  CAN  119.37  3.000
 4SZ  CAN  CAX  CAW  120.45  3.000
 4SZ  CAO  CAX  CAW  120.17  3.000
 4SZ  H18  CAN  CAU  118.99  3.000
 4SZ  H18  CAN  CAX  121.33  3.000
 4SZ  CAU  CAN  CAX  119.67  3.000
 4SZ  CAZ  CAU  FAG  118.31  3.000
 4SZ  FAG  CAU  CAN  120.32  3.000
 4SZ  CAZ  CAU  CAN  121.37  3.000
 4SZ  CAV  CAZ  FAI  120.70  3.000
 4SZ  FAI  CAZ  CAU  120.75  3.000
 4SZ  CAV  CAZ  CAU  118.55  3.000
 4SZ  CAO  CAV  FAH  120.32  3.000
 4SZ  FAH  CAV  CAZ  118.35  3.000
 4SZ  CAO  CAV  CAZ  121.33  3.000
 4SZ  H19  CAO  CAV  119.04  3.000
 4SZ  H19  CAO  CAX  121.23  3.000
 4SZ  CAV  CAO  CAX  119.72  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
 4SZ  CONST_01  CAW  CAJ  CAL  CAY     0.00   0.0  0
 4SZ  CONST_02  CAW  CAK  CAM  CAY     0.00   0.0  0
 4SZ  CONST_03  CAJ  CAL  CAY  CAM     0.00   0.0  0
 4SZ  CONST_04  CAJ  CAW  CAK  CAM     0.00   0.0  0
 4SZ  CONST_05  CAX  CAW  CAK  CAM   180.00   0.0  0
 4SZ  CONST_06  CAL  CAY  CAM  CAK     0.00   0.0  0
 4SZ  CONST_07  CAL  CAJ  CAW  CAK     0.00   0.0  0
 4SZ  CONST_10  CAX  CAW  CAJ  CAL   180.00   0.0  0
 4SZ  CONST_13  CAV  CAO  CAX  CAW   180.00   0.0  0
 4SZ  CONST_14  CAU  CAN  CAX  CAW   180.00   0.0  0
 4SZ  CONST_15  CAZ  CAV  CAO  CAX     0.00   0.0  0
 4SZ  CONST_16  CAZ  CAU  CAN  CAX     0.00   0.0  0
 4SZ  CONST_17  CAV  CAO  CAX  CAN     0.00   0.0  0
 4SZ  CONST_18  CAV  CAZ  CAU  CAN     0.00   0.0  0
 4SZ  CONST_19  CAO  CAX  CAN  CAU     0.00   0.0  0
 4SZ  CONST_20  CAO  CAV  CAZ  CAU     0.00   0.0  0
 4SZ  CONST_21  CAJ  CAL  CAY  CA    180.00   0.0  0
 4SZ  CONST_22  CAK  CAM  CAY  CA    180.00   0.0  0
 4SZ  CONST_23  FAH  CAV  CAO  CAX   180.00   0.0  0
 4SZ  CONST_24  FAG  CAU  CAN  CAX   180.00   0.0  0
 4SZ  CONST_25  FAI  CAZ  CAU  CAN   180.00   0.0  0
 4SZ  CONST_26  FAH  CAV  CAZ  CAU   180.00   0.0  0
 4SZ  CONST_27  CAV  CAZ  CAU  FAG   180.00   0.0  0
 4SZ  CONST_28  CAO  CAV  CAZ  FAI   180.00   0.0  0
 4SZ  CONST_29  H17  CAJ  CAL  CAY   180.00   0.0  0
 4SZ  CONST_30  H15  CAK  CAM  CAY   180.00   0.0  0
 4SZ  CONST_31  H16  CAL  CAY  CAM   180.00   0.0  0
 4SZ  CONST_32  H14  CAM  CAY  CAL   180.00   0.0  0
 4SZ  CONST_33  H19  CAO  CAX  CAW     0.00   0.0  0
 4SZ  CONST_34  H18  CAN  CAX  CAW     0.00   0.0  0
 4SZ  CONST_35  OAF  NAP  C    CA    180.00   0.0  0
 4SZ  CONST_36  OAF  NAP  C    O       0.00   0.0  0
 4SZ  Var_01    OAD  CAS  OAR  CBB     1.03  30.0  3
 4SZ  Var_02    CA   N    CAS  OAR  -176.90  30.0  2
 4SZ  Var_03    H7   CAC  CBB  CAA    57.37  30.0  3
 4SZ  Var_04    H4   CAB  CBB  CAA    64.47  30.0  3
 4SZ  Var_05    H1   CAA  CBB  CAB   176.35  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
 4SZ  chir_01  CA  C  N  CAY  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
 4SZ  plan-1  CA   0.020
 4SZ  plan-1  CAY  0.020
 4SZ  plan-1  CAM  0.020
 4SZ  plan-1  CAK  0.020
 4SZ  plan-1  CAL  0.020
 4SZ  plan-1  CAJ  0.020
 4SZ  plan-1  CAW  0.020
 4SZ  plan-1  CAX  0.020
 4SZ  plan-1  H14  0.020
 4SZ  plan-1  H15  0.020
 4SZ  plan-1  H16  0.020
 4SZ  plan-1  H17  0.020
 4SZ  plan-2  CAW  0.020
 4SZ  plan-2  CAX  0.020
 4SZ  plan-2  CAN  0.020
 4SZ  plan-2  CAU  0.020
 4SZ  plan-2  FAG  0.020
 4SZ  plan-2  CAZ  0.020
 4SZ  plan-2  FAI  0.020
 4SZ  plan-2  CAV  0.020
 4SZ  plan-2  FAH  0.020
 4SZ  plan-2  CAO  0.020
 4SZ  plan-2  H18  0.020
 4SZ  plan-2  H19  0.020
 4SZ  plan-3  CA   0.020
 4SZ  plan-3  C    0.020
 4SZ  plan-3  O    0.020
 4SZ  plan-3  NAP  0.020
 4SZ  plan-3  OAF  0.020
 4SZ  plan-3  H12  0.020
 4SZ  plan-4  OAR  0.020
 4SZ  plan-4  CAS  0.020
 4SZ  plan-4  OAD  0.020
 4SZ  plan-4  N    0.020

