# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:22:13 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)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)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
 4TL  4TL  N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]-2,2-dimethylpropanamide  ligand  46  27  .  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_4TL
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
 4TL  CAA  C  CH3   0  -0.630   6.7484   1.7621  -0.1023
 4TL  CBA  C  CT    0  -0.242   5.2288   1.8908  -0.0505
 4TL  CAB  C  CH3   0  -0.645   4.8021   2.2816   1.3713
 4TL  CAC  C  CH3   0  -0.727   4.7780   2.9650  -1.0485
 4TL  CAS  C  C     0   0.622   4.5885   0.5483  -0.4040
 4TL  OAE  O  O     0  -0.496   5.2296  -0.4615  -0.6548
 4TL  N    N  NH1   0  -0.665   3.2415   0.5236  -0.4101
 4TL  CA   C  CH1   0  -0.273   2.5160  -0.6906  -0.6723
 4TL  C    C  C     0   0.515   2.9593  -1.7891   0.3056
 4TL  O    O  O     0  -0.472   3.1369  -1.5781   1.4865
 4TL  NAP  N  NH1   0  -0.391   3.0086  -3.0014  -0.2723
 4TL  OAF  O  OH1   0  -0.570   3.4608  -4.0670   0.4464
 4TL  CAY  C  CR6   0   0.078   1.0339  -0.4703  -0.4924
 4TL  CAM  C  CR16  0  -0.292   0.1419  -0.8641  -1.4819
 4TL  CAK  C  CR16  0  -0.273  -1.2227  -0.6841  -1.3179
 4TL  CAL  C  CR16  0  -0.257   0.5324   0.1062   0.6723
 4TL  CAJ  C  CR16  0  -0.271  -0.8297   0.2922   0.8334
 4TL  CAV  C  CR6   0   0.085  -1.7293  -0.0997  -0.1583
 4TL  CAW  C  CR6   0   0.117  -3.1804   0.1019   0.0179
 4TL  CAN  C  CR16  0  -0.470  -3.6603   1.2416   0.6627
 4TL  CAT  C  CR6   0   0.443  -5.0182   1.4144   0.8232
 4TL  FAG  F  F     0  -0.298  -5.4915   2.5027   1.4309
 4TL  CAX  C  CR6   0   0.257  -5.9229   0.4795   0.3542
 4TL  FAI  F  F     0  -0.293  -7.2319   0.6590   0.5155
 4TL  CAU  C  CR6   0   0.442  -5.4380  -0.6469  -0.2849
 4TL  FAH  F  F     0  -0.298  -6.3138  -1.5509  -0.7246
 4TL  CAO  C  CR16  0  -0.470  -4.0853  -0.8471  -0.4565
 4TL  H1   H  HCH3  0   0.224   7.1186   1.0229   0.6081
 4TL  H2   H  HCH3  0   0.226   7.1006   1.4839  -1.0959
 4TL  H3   H  HCH3  0   0.222   7.2011   2.7217   0.1525
 4TL  H4   H  HCH3  0   0.229   5.3159   3.1961   1.6702
 4TL  H5   H  HCH3  0   0.217   3.7304   2.4693   1.4535
 4TL  H6   H  HCH3  0   0.253   5.0606   1.5034   2.0912
 4TL  H7   H  HCH3  0   0.280   5.0587   2.7030  -2.0697
 4TL  H8   H  HCH3  0   0.273   3.7007   3.1369  -1.0303
 4TL  H9   H  HCH3  0   0.262   5.2572   3.9143  -0.8038
 4TL  H10  H  HNH1  0   0.422   2.7170   1.3634  -0.2302
 4TL  H11  H  HCH1  0   0.379   2.6968  -1.0209  -1.7008
 4TL  H12  H  HNH1  0   0.473   3.0862  -3.1119  -1.2735
 4TL  H13  H  HOH1  0   0.502   2.6742  -4.5547   0.7225
 4TL  H14  H  HCR6  0   0.266   0.5124  -1.3045  -2.3994
 4TL  H15  H  HCR6  0   0.234  -1.8906  -0.9793  -2.1172
 4TL  H16  H  HCR6  0   0.245   1.2012   0.4012   1.4710
 4TL  H17  H  HCR6  0   0.235  -1.1940   0.7246   1.7565
 4TL  H18  H  HCR6  0   0.267  -2.9887   2.0095   1.0237
 4TL  H19  H  HCR6  0   0.268  -3.7460  -1.7555  -0.9365

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
 4TL  CAC  CBA  single    1.534  0.020  1.534
 4TL  OAF  NAP  single    1.363  0.020  1.363
 4TL  NAP  C    single    1.344  0.020  1.344
 4TL  CBA  CAA  single    1.526  0.020  1.526
 4TL  CBA  CAB  single    1.535  0.020  1.535
 4TL  CBA  CAS  single    1.529  0.020  1.529
 4TL  O    C    double    1.213  0.020  1.213
 4TL  C    CA   single    1.536  0.020  1.536
 4TL  CAS  N    single    1.347  0.020  1.347
 4TL  CAS  OAE  double    1.222  0.020  1.222
 4TL  N    CA   single    1.439  0.020  1.439
 4TL  CA   CAY  single    1.509  0.020  1.509
 4TL  CAY  CAM  aromatic  1.389  0.020  1.389
 4TL  CAY  CAL  aromatic  1.393  0.020  1.393
 4TL  CAM  CAK  aromatic  1.386  0.020  1.386
 4TL  CAL  CAJ  aromatic  1.384  0.020  1.384
 4TL  CAK  CAV  aromatic  1.394  0.020  1.394
 4TL  CAJ  CAV  aromatic  1.395  0.020  1.395
 4TL  CAV  CAW  single    1.476  0.020  1.476
 4TL  CAW  CAN  aromatic  1.395  0.020  1.395
 4TL  CAW  CAO  aromatic  1.395  0.020  1.395
 4TL  CAN  CAT  aromatic  1.378  0.020  1.378
 4TL  CAO  CAU  aromatic  1.378  0.020  1.378
 4TL  CAT  FAG  single    1.333  0.020  1.333
 4TL  CAT  CAX  aromatic  1.383  0.020  1.383
 4TL  CAU  CAX  aromatic  1.383  0.020  1.383
 4TL  CAU  FAH  single    1.333  0.020  1.333
 4TL  CAX  FAI  single    1.331  0.020  1.331
 4TL  CAA  H1   single    0.970  0.020  1.090
 4TL  CAA  H2   single    0.970  0.020  1.090
 4TL  CAA  H3   single    0.970  0.020  1.090
 4TL  CAB  H4   single    0.970  0.020  1.090
 4TL  CAB  H5   single    0.970  0.020  1.090
 4TL  CAB  H6   single    0.970  0.020  1.090
 4TL  CAC  H7   single    0.970  0.020  1.090
 4TL  CAC  H8   single    0.970  0.020  1.090
 4TL  CAC  H9   single    0.970  0.020  1.090
 4TL  N    H10  single    0.860  0.020  1.020
 4TL  CA   H11  single    0.970  0.020  1.090
 4TL  NAP  H12  single    0.890  0.020  1.040
 4TL  OAF  H13  single    0.850  0.020  0.980
 4TL  CAM  H14  single    0.930  0.020  1.080
 4TL  CAK  H15  single    0.930  0.020  1.080
 4TL  CAL  H16  single    0.930  0.020  1.080
 4TL  CAJ  H17  single    0.930  0.020  1.080
 4TL  CAN  H18  single    0.930  0.020  1.080
 4TL  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
 4TL  H3   CAA  H2   107.65  3.000
 4TL  H3   CAA  H1   107.65  3.000
 4TL  H2   CAA  H1   108.13  3.000
 4TL  H3   CAA  CBA  109.34  3.000
 4TL  H2   CAA  CBA  111.97  3.000
 4TL  H1   CAA  CBA  111.92  3.000
 4TL  CAS  CBA  CAC  109.97  3.000
 4TL  CAS  CBA  CAB  108.75  3.000
 4TL  CAC  CBA  CAB  110.03  3.000
 4TL  CAS  CBA  CAA  109.58  3.000
 4TL  CAB  CBA  CAA  109.25  3.000
 4TL  CAC  CBA  CAA  109.25  3.000
 4TL  H6   CAB  H5   107.80  3.000
 4TL  H6   CAB  H4   107.79  3.000
 4TL  H5   CAB  H4   107.33  3.000
 4TL  H6   CAB  CBA  111.33  3.000
 4TL  H5   CAB  CBA  112.74  3.000
 4TL  H4   CAB  CBA  109.66  3.000
 4TL  H9   CAC  H8   107.03  3.000
 4TL  H9   CAC  H7   107.81  3.000
 4TL  H8   CAC  H7   107.91  3.000
 4TL  H9   CAC  CBA  109.53  3.000
 4TL  H8   CAC  CBA  112.93  3.000
 4TL  H7   CAC  CBA  111.42  3.000
 4TL  N    CAS  OAE  120.56  3.000
 4TL  OAE  CAS  CBA  123.60  3.000
 4TL  N    CAS  CBA  115.84  3.000
 4TL  H10  N    CA   118.30  3.000
 4TL  H10  N    CAS  120.33  3.000
 4TL  CA   N    CAS  121.37  3.000
 4TL  H11  CA   CAY  108.55  3.000
 4TL  H11  CA   C    109.54  3.000
 4TL  CAY  CA   C    108.17  3.000
 4TL  H11  CA   N    110.03  3.000
 4TL  CAY  CA   N    110.51  3.000
 4TL  C    CA   N    110.00  3.000
 4TL  NAP  C    O    124.77  3.000
 4TL  O    C    CA   122.53  3.000
 4TL  NAP  C    CA   112.45  3.000
 4TL  H12  NAP  OAF  114.31  3.000
 4TL  H12  NAP  C    121.84  3.000
 4TL  OAF  NAP  C    119.40  3.000
 4TL  H13  OAF  NAP  105.98  3.000
 4TL  CAL  CAY  CAM  118.80  3.000
 4TL  CAL  CAY  CA   120.91  3.000
 4TL  CAM  CAY  CA   120.28  3.000
 4TL  H14  CAM  CAK  119.33  3.000
 4TL  H14  CAM  CAY  119.94  3.000
 4TL  CAK  CAM  CAY  120.73  3.000
 4TL  H15  CAK  CAV  120.28  3.000
 4TL  H15  CAK  CAM  118.98  3.000
 4TL  CAV  CAK  CAM  120.71  3.000
 4TL  H16  CAL  CAJ  119.03  3.000
 4TL  H16  CAL  CAY  120.48  3.000
 4TL  CAJ  CAL  CAY  120.48  3.000
 4TL  H17  CAJ  CAV  120.09  3.000
 4TL  H17  CAJ  CAL  118.96  3.000
 4TL  CAV  CAJ  CAL  120.93  3.000
 4TL  CAW  CAV  CAJ  120.72  3.000
 4TL  CAW  CAV  CAK  120.94  3.000
 4TL  CAJ  CAV  CAK  118.34  3.000
 4TL  CAO  CAW  CAN  119.35  3.000
 4TL  CAO  CAW  CAV  120.30  3.000
 4TL  CAN  CAW  CAV  120.35  3.000
 4TL  H18  CAN  CAT  118.93  3.000
 4TL  H18  CAN  CAW  121.37  3.000
 4TL  CAT  CAN  CAW  119.69  3.000
 4TL  CAX  CAT  FAG  118.30  3.000
 4TL  CAX  CAT  CAN  121.36  3.000
 4TL  FAG  CAT  CAN  120.34  3.000
 4TL  CAU  CAX  FAI  120.71  3.000
 4TL  FAI  CAX  CAT  120.74  3.000
 4TL  CAU  CAX  CAT  118.55  3.000
 4TL  CAO  CAU  FAH  120.34  3.000
 4TL  FAH  CAU  CAX  118.32  3.000
 4TL  CAO  CAU  CAX  121.34  3.000
 4TL  H19  CAO  CAU  119.02  3.000
 4TL  H19  CAO  CAW  121.25  3.000
 4TL  CAU  CAO  CAW  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
 4TL  CONST_01  CAV  CAK  CAM  CAY     0.00   0.0  0
 4TL  CONST_02  CAV  CAJ  CAL  CAY     0.00   0.0  0
 4TL  CONST_03  CAJ  CAL  CAY  CAM     0.00   0.0  0
 4TL  CONST_04  CAJ  CAV  CAK  CAM     0.00   0.0  0
 4TL  CONST_05  CAW  CAV  CAK  CAM   180.00   0.0  0
 4TL  CONST_06  CAL  CAY  CAM  CAK     0.00   0.0  0
 4TL  CONST_07  CAL  CAJ  CAV  CAK     0.00   0.0  0
 4TL  CONST_10  CAW  CAV  CAJ  CAL   180.00   0.0  0
 4TL  CONST_13  CAT  CAN  CAW  CAV   180.00   0.0  0
 4TL  CONST_14  CAU  CAO  CAW  CAV   180.00   0.0  0
 4TL  CONST_15  CAX  CAT  CAN  CAW     0.00   0.0  0
 4TL  CONST_16  CAX  CAU  CAO  CAW     0.00   0.0  0
 4TL  CONST_17  CAU  CAO  CAW  CAN     0.00   0.0  0
 4TL  CONST_18  CAU  CAX  CAT  CAN     0.00   0.0  0
 4TL  CONST_19  CAO  CAW  CAN  CAT     0.00   0.0  0
 4TL  CONST_20  CAO  CAU  CAX  CAT     0.00   0.0  0
 4TL  CONST_21  CAK  CAM  CAY  CA    180.00   0.0  0
 4TL  CONST_22  CAJ  CAL  CAY  CA    180.00   0.0  0
 4TL  CONST_23  FAG  CAT  CAN  CAW   180.00   0.0  0
 4TL  CONST_24  FAH  CAU  CAO  CAW   180.00   0.0  0
 4TL  CONST_25  FAI  CAX  CAT  CAN   180.00   0.0  0
 4TL  CONST_26  FAH  CAU  CAX  CAT   180.00   0.0  0
 4TL  CONST_27  CAU  CAX  CAT  FAG   180.00   0.0  0
 4TL  CONST_28  CAO  CAU  CAX  FAI   180.00   0.0  0
 4TL  CONST_29  H15  CAK  CAM  CAY   180.00   0.0  0
 4TL  CONST_30  H17  CAJ  CAL  CAY   180.00   0.0  0
 4TL  CONST_31  H16  CAL  CAY  CAM   180.00   0.0  0
 4TL  CONST_32  H14  CAM  CAY  CAL   180.00   0.0  0
 4TL  CONST_33  H18  CAN  CAW  CAV     0.00   0.0  0
 4TL  CONST_34  H19  CAO  CAW  CAV     0.00   0.0  0
 4TL  CONST_35  CA   N    CAS  CBA   180.00   0.0  0
 4TL  CONST_36  CA   N    CAS  OAE     0.00   0.0  0
 4TL  CONST_37  OAF  NAP  C    CA    180.00   0.0  0
 4TL  CONST_38  OAF  NAP  C    O       0.00   0.0  0
 4TL  CONST_39  H10  N    CAS  CBA     0.00   0.0  0
 4TL  Var_01    N    CAS  CBA  CAA  -179.33  30.0  3
 4TL  Var_02    H7   CAC  CBA  CAA    60.81  30.0  3
 4TL  Var_03    H4   CAB  CBA  CAA    55.78  30.0  3
 4TL  Var_04    H1   CAA  CBA  CAB    58.34  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
 4TL  chir_01  CA  C  N  CAY  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
 4TL  plan-1  CA   0.020
 4TL  plan-1  CAY  0.020
 4TL  plan-1  CAM  0.020
 4TL  plan-1  CAK  0.020
 4TL  plan-1  CAL  0.020
 4TL  plan-1  CAJ  0.020
 4TL  plan-1  CAV  0.020
 4TL  plan-1  CAW  0.020
 4TL  plan-1  H14  0.020
 4TL  plan-1  H15  0.020
 4TL  plan-1  H16  0.020
 4TL  plan-1  H17  0.020
 4TL  plan-2  CAV  0.020
 4TL  plan-2  CAW  0.020
 4TL  plan-2  CAN  0.020
 4TL  plan-2  CAT  0.020
 4TL  plan-2  FAG  0.020
 4TL  plan-2  CAX  0.020
 4TL  plan-2  FAI  0.020
 4TL  plan-2  CAU  0.020
 4TL  plan-2  FAH  0.020
 4TL  plan-2  CAO  0.020
 4TL  plan-2  H18  0.020
 4TL  plan-2  H19  0.020
 4TL  plan-3  CBA  0.020
 4TL  plan-3  CAS  0.020
 4TL  plan-3  OAE  0.020
 4TL  plan-3  N    0.020
 4TL  plan-3  CA   0.020
 4TL  plan-3  H10  0.020
 4TL  plan-4  CA   0.020
 4TL  plan-4  C    0.020
 4TL  plan-4  O    0.020
 4TL  plan-4  NAP  0.020
 4TL  plan-4  OAF  0.020
 4TL  plan-4  H12  0.020

