# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:44:39 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N~2~-acetyl-N-[(1S)-1-benzyl-3,3,3-trifluoro-2-oxopropyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
#
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
 LPF  LPF  N~2~-acetyl-N-[(1S)-1-benzyl-3,3,3-trifluoro-2-oxopropyl]-L-leucinamide  ligand  49  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LPF
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
 LPF  C1    C  CT    0   0.967   1.8162  -2.2156  -2.5515
 LPF  F11   F  F     0  -0.290   3.0943  -2.5602  -2.5959
 LPF  F12   F  F     0  -0.292   1.1070  -3.2825  -2.1911
 LPF  F13   F  F     0  -0.306   1.4314  -1.8715  -3.7875
 LPF  C2    C  C     0   0.216   1.5861  -1.0316  -1.5956
 LPF  O2    O  O     0  -0.324   2.5220  -0.5315  -1.0444
 LPF  C3    C  CH1   0  -0.181   0.1594  -0.5132  -1.4808
 LPF  C4    C  CH2   0  -0.559  -0.0093   0.7274  -2.3753
 LPF  CP1   C  CR6   0   0.127  -1.3969   1.2991  -2.2644
 LPF  CP2   C  CR16  0  -0.329  -1.6244   2.4814  -1.5656
 LPF  CP3   C  CR16  0  -0.239  -2.9104   2.9921  -1.4328
 LPF  CP4   C  CR16  0  -0.266  -3.9848   2.3242  -2.0014
 LPF  CP5   C  CR16  0  -0.238  -3.7669   1.1455  -2.7059
 LPF  CP6   C  CR16  0  -0.295  -2.4829   0.6379  -2.8355
 LPF  N3    N  NH1   0  -0.658  -0.1197  -0.1755  -0.1126
 LPF  CN1   C  C     0   0.607  -0.0172  -1.1105   0.8455
 LPF  ON1   O  O     0  -0.486   0.3583  -2.2410   0.5805
 LPF  CN2   C  CH1   0  -0.213  -0.4832  -0.7253   2.2519
 LPF  NL1   N  NH1   0  -0.621   0.3309  -1.4065   3.2263
 LPF  CL1   C  C     0   0.525   1.6699  -1.2819   3.2506
 LPF  OL1   O  O     0  -0.492   2.2654  -0.5579   2.4657
 LPF  CL2   C  CH3   0  -0.776   2.3806  -2.1223   4.2796
 LPF  CA1   C  CH2   0  -0.453  -0.6157   0.7794   2.5113
 LPF  CA2   C  CH1   0  -0.230  -1.0085   1.1429   3.9443
 LPF  CA3   C  CH3   0  -0.651  -1.0828   2.6608   4.0778
 LPF  CA4   C  CH3   0  -0.664  -2.3295   0.5042   4.3616
 LPF  H3    H  HCH1  0   0.300  -0.5391  -1.2856  -1.8176
 LPF  H41   H  HCH2  0   0.283   0.7321   1.4786  -2.0933
 LPF  H42   H  HCH2  0   0.289   0.1991   0.4486  -3.4089
 LPF  HP2   H  HCR6  0   0.262  -0.7885   3.0155  -1.1275
 LPF  HP3   H  HCR6  0   0.259  -3.0689   3.9127  -0.8865
 LPF  HP4   H  HCR6  0   0.259  -4.9870   2.7198  -1.9005
 LPF  HP5   H  HCR6  0   0.259  -4.5997   0.6222  -3.1575
 LPF  HP6   H  HCR6  0   0.253  -2.3250  -0.2792  -3.3916
 LPF  HN3   H  HNH1  0   0.416  -0.3702   0.7721   0.1134
 LPF  HN2   H  HCH1  0   0.306  -1.4813  -1.1654   2.3334
 LPF  HL1   H  HNH1  0   0.405  -0.1201  -2.0324   3.8720
 LPF  HL21  H  HCH3  0   0.262   3.2733  -1.6074   4.6275
 LPF  HL22  H  HCH3  0   0.252   1.7549  -2.3664   5.1364
 LPF  HL23  H  HCH3  0   0.271   2.6960  -3.0600   3.8188
 LPF  HA11  H  HCH2  0   0.222  -1.3930   1.1771   1.8478
 LPF  HA12  H  HCH2  0   0.249   0.3178   1.2865   2.2577
 LPF  HA2   H  HCH1  0   0.227  -0.2238   0.7830   4.6173
 LPF  HA31  H  HCH3  0   0.229  -1.3143   2.9555   5.1024
 LPF  HA32  H  HCH3  0   0.226  -0.1388   3.1336   3.8012
 LPF  HA33  H  HCH3  0   0.214  -1.8620   3.0718   3.4310
 LPF  HA41  H  HCH3  0   0.218  -3.1351   0.7954   3.6826
 LPF  HA42  H  HCH3  0   0.226  -2.2823  -0.5859   4.3730
 LPF  HA43  H  HCH3  0   0.233  -2.6126   0.8213   5.3664

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
 LPF  C1   F11   single    1.324  0.020  1.324
 LPF  C1   F12   single    1.331  0.020  1.331
 LPF  C1   F13   single    1.339  0.020  1.339
 LPF  C1   C2    single    1.539  0.020  1.539
 LPF  C2   O2    double    1.196  0.020  1.196
 LPF  C2   C3    single    1.522  0.020  1.522
 LPF  C3   C4    single    1.539  0.020  1.539
 LPF  C3   N3    single    1.437  0.020  1.437
 LPF  C3   H3    single    0.970  0.020  1.090
 LPF  C4   CP1   single    1.505  0.020  1.505
 LPF  C4   H41   single    0.970  0.020  1.090
 LPF  C4   H42   single    0.970  0.020  1.090
 LPF  CP1  CP2   aromatic  1.392  0.020  1.392
 LPF  CP1  CP6   aromatic  1.394  0.020  1.394
 LPF  CP2  CP3   aromatic  1.390  0.020  1.390
 LPF  CP2  HP2   single    0.930  0.020  1.080
 LPF  CP3  CP4   aromatic  1.387  0.020  1.387
 LPF  CP3  HP3   single    0.930  0.020  1.080
 LPF  CP4  CP5   aromatic  1.390  0.020  1.390
 LPF  CP4  HP4   single    0.930  0.020  1.080
 LPF  CP5  CP6   aromatic  1.387  0.020  1.387
 LPF  CP5  HP5   single    0.930  0.020  1.080
 LPF  CP6  HP6   single    0.930  0.020  1.080
 LPF  N3   CN1   single    1.343  0.020  1.343
 LPF  N3   HN3   single    0.860  0.020  1.020
 LPF  CN1  ON1   double    1.220  0.020  1.220
 LPF  CN1  CN2   single    1.531  0.020  1.531
 LPF  CN2  NL1   single    1.441  0.020  1.441
 LPF  CN2  CA1   single    1.533  0.020  1.533
 LPF  CN2  HN2   single    0.970  0.020  1.090
 LPF  NL1  CL1   single    1.345  0.020  1.345
 LPF  NL1  HL1   single    0.860  0.020  1.020
 LPF  CL1  OL1   double    1.223  0.020  1.223
 LPF  CL1  CL2   single    1.507  0.020  1.507
 LPF  CL2  HL21  single    0.970  0.020  1.090
 LPF  CL2  HL22  single    0.970  0.020  1.090
 LPF  CL2  HL23  single    0.970  0.020  1.090
 LPF  CA1  CA2   single    1.530  0.020  1.530
 LPF  CA1  HA11  single    0.970  0.020  1.090
 LPF  CA1  HA12  single    0.970  0.020  1.090
 LPF  CA2  CA3   single    1.526  0.020  1.526
 LPF  CA2  CA4   single    1.525  0.020  1.525
 LPF  CA2  HA2   single    0.970  0.020  1.090
 LPF  CA3  HA31  single    0.970  0.020  1.090
 LPF  CA3  HA32  single    0.970  0.020  1.090
 LPF  CA3  HA33  single    0.970  0.020  1.090
 LPF  CA4  HA41  single    0.970  0.020  1.090
 LPF  CA4  HA42  single    0.970  0.020  1.090
 LPF  CA4  HA43  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
 LPF  C2    C1   F13   109.43  3.000
 LPF  C2    C1   F12   111.65  3.000
 LPF  F13   C1   F12   107.62  3.000
 LPF  C2    C1   F11   111.42  3.000
 LPF  F13   C1   F11   108.25  3.000
 LPF  F12   C1   F11   108.34  3.000
 LPF  C3    C2   O2    123.80  3.000
 LPF  C3    C2   C1    116.67  3.000
 LPF  O2    C2   C1    119.41  3.000
 LPF  H3    C3   N3    109.57  3.000
 LPF  H3    C3   C4    108.67  3.000
 LPF  N3    C3   C4    110.05  3.000
 LPF  H3    C3   C2    109.55  3.000
 LPF  N3    C3   C2    109.51  3.000
 LPF  C4    C3   C2    109.48  3.000
 LPF  H42   C4   H41   106.90  3.000
 LPF  H42   C4   CP1   110.07  3.000
 LPF  H41   C4   CP1   110.22  3.000
 LPF  H42   C4   C3    108.90  3.000
 LPF  H41   C4   C3    109.26  3.000
 LPF  CP1   C4   C3    111.38  3.000
 LPF  CP6   CP1  CP2   118.76  3.000
 LPF  CP6   CP1  C4    120.54  3.000
 LPF  CP2   CP1  C4    120.69  3.000
 LPF  HP2   CP2  CP3   119.58  3.000
 LPF  HP2   CP2  CP1   119.68  3.000
 LPF  CP3   CP2  CP1   120.74  3.000
 LPF  HP3   CP3  CP4   120.21  3.000
 LPF  HP3   CP3  CP2   119.76  3.000
 LPF  CP4   CP3  CP2   120.03  3.000
 LPF  HP4   CP4  CP5   120.15  3.000
 LPF  HP4   CP4  CP3   120.21  3.000
 LPF  CP5   CP4  CP3   119.64  3.000
 LPF  HP5   CP5  CP6   119.77  3.000
 LPF  HP5   CP5  CP4   120.05  3.000
 LPF  CP6   CP5  CP4   120.18  3.000
 LPF  HP6   CP6  CP5   119.50  3.000
 LPF  HP6   CP6  CP1   119.87  3.000
 LPF  CP5   CP6  CP1   120.63  3.000
 LPF  HN3   N3   CN1   120.98  3.000
 LPF  HN3   N3   C3    118.93  3.000
 LPF  CN1   N3   C3    120.07  3.000
 LPF  CN2   CN1  ON1   121.75  3.000
 LPF  CN2   CN1  N3    117.20  3.000
 LPF  ON1   CN1  N3    120.91  3.000
 LPF  HN2   CN2  CA1   107.67  3.000
 LPF  HN2   CN2  NL1   105.96  3.000
 LPF  CA1   CN2  NL1   113.49  3.000
 LPF  HN2   CN2  CN1   104.18  3.000
 LPF  CA1   CN2  CN1   115.39  3.000
 LPF  NL1   CN2  CN1   109.29  3.000
 LPF  HL1   NL1  CL1   119.49  3.000
 LPF  HL1   NL1  CN2   118.35  3.000
 LPF  CL1   NL1  CN2   122.07  3.000
 LPF  CL2   CL1  OL1   122.61  3.000
 LPF  CL2   CL1  NL1   115.49  3.000
 LPF  OL1   CL1  NL1   121.88  3.000
 LPF  HL23  CL2  HL22  107.80  3.000
 LPF  HL23  CL2  HL21  107.74  3.000
 LPF  HL22  CL2  HL21  109.03  3.000
 LPF  HL23  CL2  CL1   109.10  3.000
 LPF  HL22  CL2  CL1   113.04  3.000
 LPF  HL21  CL2  CL1   109.97  3.000
 LPF  HA12  CA1  HA11  107.28  3.000
 LPF  HA12  CA1  CA2   109.07  3.000
 LPF  HA11  CA1  CA2   107.37  3.000
 LPF  HA12  CA1  CN2   110.04  3.000
 LPF  HA11  CA1  CN2   108.36  3.000
 LPF  CA2   CA1  CN2   114.46  3.000
 LPF  HA2   CA2  CA4   108.35  3.000
 LPF  HA2   CA2  CA3   107.95  3.000
 LPF  CA4   CA2  CA3   110.52  3.000
 LPF  HA2   CA2  CA1   108.29  3.000
 LPF  CA4   CA2  CA1   112.28  3.000
 LPF  CA3   CA2  CA1   109.32  3.000
 LPF  HA33  CA3  HA32  107.68  3.000
 LPF  HA33  CA3  HA31  107.63  3.000
 LPF  HA32  CA3  HA31  107.73  3.000
 LPF  HA33  CA3  CA2   110.92  3.000
 LPF  HA32  CA3  CA2   111.52  3.000
 LPF  HA31  CA3  CA2   111.18  3.000
 LPF  HA43  CA4  HA42  106.97  3.000
 LPF  HA43  CA4  HA41  107.66  3.000
 LPF  HA42  CA4  HA41  107.73  3.000
 LPF  HA43  CA4  CA2   110.79  3.000
 LPF  HA42  CA4  CA2   112.57  3.000
 LPF  HA41  CA4  CA2   110.90  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
 LPF  CONST_01  CP4   CP3  CP2  CP1     0.00   0.0  0
 LPF  CONST_02  CP4   CP5  CP6  CP1     0.00   0.0  0
 LPF  CONST_03  CP5   CP6  CP1  CP2     0.00   0.0  0
 LPF  CONST_04  CP5   CP4  CP3  CP2     0.00   0.0  0
 LPF  CONST_05  CP6   CP1  CP2  CP3     0.00   0.0  0
 LPF  CONST_06  CP6   CP5  CP4  CP3     0.00   0.0  0
 LPF  CONST_07  CP3   CP2  CP1  C4    180.00   0.0  0
 LPF  CONST_08  CP5   CP6  CP1  C4    180.00   0.0  0
 LPF  CONST_09  HP3   CP3  CP2  CP1   180.00   0.0  0
 LPF  CONST_10  HP5   CP5  CP6  CP1   180.00   0.0  0
 LPF  CONST_11  HP6   CP6  CP1  CP2   180.00   0.0  0
 LPF  CONST_12  HP4   CP4  CP3  CP2   180.00   0.0  0
 LPF  CONST_13  HP2   CP2  CP3  CP4   180.00   0.0  0
 LPF  CONST_14  ON1   CN1  N3   C3      0.00   0.0  0
 LPF  CONST_15  CN2   CN1  N3   C3    180.00   0.0  0
 LPF  CONST_16  OL1   CL1  NL1  CN2     0.00   0.0  0
 LPF  CONST_17  CL2   CL1  NL1  CN2   180.00   0.0  0
 LPF  CONST_18  HN3   N3   CN1  ON1   180.00   0.0  0
 LPF  CONST_19  HL1   NL1  CL1  OL1   180.00   0.0  0
 LPF  Var_01    CP2   CP1  C4   C3    106.30  30.0  2
 LPF  Var_02    O2    C2   C1   F11     2.17  30.0  3
 LPF  Var_03    CA3   CA2  CA1  CN2   179.01  30.0  3
 LPF  Var_04    HL21  CL2  CL1  NL1  -148.03  30.0  3
 LPF  Var_05    HA31  CA3  CA2  CA1  -177.27  30.0  3
 LPF  Var_06    HA41  CA4  CA2  CA1   -57.49  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
 LPF  chir_01  C3   C2   C4   N3   positiv
 LPF  chir_02  CN2  NL1  CN1  CA1  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
 LPF  plan-1  C4   0.020
 LPF  plan-1  CP1  0.020
 LPF  plan-1  CP2  0.020
 LPF  plan-1  CP3  0.020
 LPF  plan-1  CP4  0.020
 LPF  plan-1  CP5  0.020
 LPF  plan-1  CP6  0.020
 LPF  plan-1  HP2  0.020
 LPF  plan-1  HP3  0.020
 LPF  plan-1  HP4  0.020
 LPF  plan-1  HP5  0.020
 LPF  plan-1  HP6  0.020
 LPF  plan-2  C3   0.020
 LPF  plan-2  N3   0.020
 LPF  plan-2  CN1  0.020
 LPF  plan-2  ON1  0.020
 LPF  plan-2  CN2  0.020
 LPF  plan-2  HN3  0.020
 LPF  plan-3  CN2  0.020
 LPF  plan-3  NL1  0.020
 LPF  plan-3  CL1  0.020
 LPF  plan-3  OL1  0.020
 LPF  plan-3  CL2  0.020
 LPF  plan-3  HL1  0.020
 LPF  plan-4  C1   0.020
 LPF  plan-4  C2   0.020
 LPF  plan-4  O2   0.020
 LPF  plan-4  C3   0.020

