# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 08:43:41 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)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
 0Z2  0Z2  N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide  peptide  51  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0Z2
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
 0Z2  C1    C  C     0   0.363  -4.7640   0.9846   1.0704
 0Z2  C2    C  CT    0   0.979  -6.1723   1.5956   1.0455
 0Z2  O     O  O     0  -0.456  -3.9846   1.3730   1.9165
 0Z2  F1    F  F     0  -0.302  -6.7841   1.3646   2.2052
 0Z2  F2    F  F     0  -0.301  -6.0864   2.9141   0.8820
 0Z2  F3    F  F     0  -0.298  -6.9450   1.1106   0.0720
 0Z2  N     N  NH1   0  -0.640  -4.5078   0.0536   0.1559
 0Z2  CA    C  CH1   0  -0.209  -3.1959  -0.5465   0.0692
 0Z2  C     C  C     0   0.579  -2.1687   0.5222  -0.3127
 0Z2  O1    O  O     0  -0.484  -2.4227   1.3778  -1.1431
 0Z2  CB    C  CH2   0  -0.448  -3.1912  -1.6540  -0.9834
 0Z2  CG    C  CH1   0  -0.245  -4.1530  -2.8141  -0.7097
 0Z2  CD1   C  CH3   0  -0.649  -4.0902  -3.8067  -1.8665
 0Z2  CD2   C  CH3   0  -0.662  -3.8568  -3.5119   0.6132
 0Z2  N1    N  NH1   0  -0.639  -0.9813   0.3915   0.2922
 0Z2  CA1   C  CH1   0  -0.213   0.1116   1.3038   0.0655
 0Z2  C3    C  C     0   0.551   1.4057   0.6081   0.4694
 0Z2  O2    O  O     0  -0.452   1.4268  -0.2514   1.3291
 0Z2  CB1   C  CH3   0  -0.649  -0.0399   2.5942   0.8772
 0Z2  N2    N  NH1   0  -0.746   2.4984   1.0828  -0.1756
 0Z2  C11   C  CR6   0   0.390   3.8430   0.7719   0.0236
 0Z2  C21   C  CR16  0  -0.297   4.3266   0.0066   1.0839
 0Z2  C31   C  CR16  0  -0.272   5.6896  -0.2205   1.2037
 0Z2  C4    C  CR6   0  -0.213   6.5861   0.3017   0.2836
 0Z2  C5    C  CR16  0  -0.256   6.1027   1.0610  -0.7782
 0Z2  C6    C  CR16  0  -0.337   4.7492   1.2922  -0.9051
 0Z2  C7    C  CT    0   1.052   8.0515   0.0375   0.3872
 0Z2  F11   F  F     0  -0.316   8.4619  -0.8652  -0.5190
 0Z2  F21   F  F     0  -0.313   8.7764   1.1442   0.1692
 0Z2  F31   F  F     0  -0.304   8.4064  -0.4326   1.5873
 0Z2  H     H  HNH1  0   0.421  -5.1817  -0.1528  -0.5649
 0Z2  HA    H  HCH1  0   0.286  -2.9379  -0.9669   1.0453
 0Z2  HB2   H  HCH2  0   0.253  -3.4188  -1.2145  -1.9597
 0Z2  HB3   H  HCH2  0   0.255  -2.1718  -2.0461  -1.0491
 0Z2  HG    H  HCH1  0   0.224  -5.1761  -2.4233  -0.6679
 0Z2  HD11  H  HCH3  0   0.217  -3.0946  -4.2490  -1.9485
 0Z2  HD12  H  HCH3  0   0.231  -4.8030  -4.6191  -1.7209
 0Z2  HD13  H  HCH3  0   0.228  -4.3213  -3.3273  -2.8190
 0Z2  HD21  H  HCH3  0   0.231  -3.9683  -2.8471   1.4712
 0Z2  HD22  H  HCH3  0   0.235  -4.5375  -4.3502   0.7670
 0Z2  HD23  H  HCH3  0   0.219  -2.8373  -3.9052   0.6253
 0Z2  H1    H  HNH1  0   0.405  -0.8798  -0.2710   1.0466
 0Z2  HA1   H  HCH1  0   0.287   0.1411   1.5509  -0.9981
 0Z2  HB1   H  HCH3  0   0.240  -0.0726   2.3760   1.9446
 0Z2  HB21  H  HCH3  0   0.244   0.7862   3.2796   0.6902
 0Z2  HB31  H  HCH3  0   0.256  -0.9639   3.0971   0.5985
 0Z2  HN1   H  HNH1  0   0.426   2.3244   1.7378  -0.9240
 0Z2  H2    H  HCR6  0   0.290   3.6646  -0.4120   1.8229
 0Z2  H3    H  HCR6  0   0.275   6.0329  -0.8119   2.0415
 0Z2  H5    H  HCR6  0   0.279   6.7718   1.4831  -1.5166
 0Z2  H6    H  HCR6  0   0.284   4.3883   1.8839  -1.7374

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
 0Z2  C1   C2    single    1.535  0.020  1.535
 0Z2  C1   O     double    1.214  0.020  1.214
 0Z2  C2   F1    single    1.331  0.020  1.331
 0Z2  C2   F2    single    1.331  0.020  1.331
 0Z2  C2   F3    single    1.334  0.020  1.334
 0Z2  N    CA    single    1.458  0.019  1.458
 0Z2  N    H     single    0.860  0.020  0.860
 0Z2  CA   C     single    1.525  0.021  1.525
 0Z2  CA   CB    single    1.521  0.033  1.521
 0Z2  CA   HA    single    0.970  0.020  0.970
 0Z2  C    O1    double    1.219  0.020  1.219
 0Z2  CB   CG    single    1.532  0.020  1.532
 0Z2  CB   HB2   single    0.970  0.020  1.090
 0Z2  CB   HB3   single    0.970  0.020  1.090
 0Z2  CG   CD1   single    1.526  0.020  1.526
 0Z2  CG   CD2   single    1.525  0.020  1.525
 0Z2  CG   HG    single    0.970  0.020  1.090
 0Z2  CD1  HD11  single    0.970  0.020  1.090
 0Z2  CD1  HD12  single    0.970  0.020  1.090
 0Z2  CD1  HD13  single    0.970  0.020  1.090
 0Z2  CD2  HD21  single    0.970  0.020  1.090
 0Z2  CD2  HD22  single    0.970  0.020  1.090
 0Z2  CD2  HD23  single    0.970  0.020  1.090
 0Z2  N1   CA1   single    1.442  0.020  1.442
 0Z2  N1   H1    single    0.860  0.020  1.020
 0Z2  CA1  C3    single    1.524  0.020  1.524
 0Z2  CA1  CB1   single    1.532  0.020  1.532
 0Z2  CA1  HA1   single    0.970  0.020  1.090
 0Z2  C3   O2    double    1.216  0.020  1.216
 0Z2  CB1  HB1   single    0.970  0.020  1.090
 0Z2  CB1  HB21  single    0.970  0.020  1.090
 0Z2  CB1  HB31  single    0.970  0.020  1.090
 0Z2  N2   C11   single    1.394  0.020  1.394
 0Z2  N2   HN1   single    0.860  0.020  1.020
 0Z2  C11  C21   aromatic  1.394  0.020  1.394
 0Z2  C11  C6    aromatic  1.398  0.020  1.398
 0Z2  C21  C31   aromatic  1.387  0.020  1.387
 0Z2  C21  H2    single    0.930  0.020  1.080
 0Z2  C31  C4    aromatic  1.387  0.020  1.387
 0Z2  C31  H3    single    0.930  0.020  1.080
 0Z2  C4   C5    aromatic  1.392  0.020  1.392
 0Z2  C4   C7    single    1.493  0.020  1.493
 0Z2  C5   C6    aromatic  1.379  0.020  1.379
 0Z2  C5   H5    single    0.930  0.020  1.080
 0Z2  C6   H6    single    0.930  0.020  1.080
 0Z2  C7   F11   single    1.343  0.020  1.343
 0Z2  C7   F21   single    1.341  0.020  1.341
 0Z2  C7   F31   single    1.337  0.020  1.337
 0Z2  C1   N     single    1.330  0.020  1.330
 0Z2  C    N1    single    1.339  0.020  1.339
 0Z2  C3   N2    single    1.355  0.020  1.355

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
 0Z2  N     C1   O     125.41  3.000
 0Z2  N     C1   C2    116.37  3.000
 0Z2  O     C1   C2    118.22  3.000
 0Z2  F3    C2   F2    107.92  3.000
 0Z2  F3    C2   F1    107.84  3.000
 0Z2  F2    C2   F1    107.97  3.000
 0Z2  F3    C2   C1    113.48  3.000
 0Z2  F2    C2   C1    109.69  3.000
 0Z2  F1    C2   C1    109.78  3.000
 0Z2  H     N    CA    114.00  3.000
 0Z2  H     N    C1    120.41  3.000
 0Z2  CA    N    C1    120.45  3.000
 0Z2  HA    CA   CB    109.00  3.000
 0Z2  HA    CA   C     110.00  3.000
 0Z2  CB    CA   C     110.50  1.500
 0Z2  HA    CA   N     110.00  3.000
 0Z2  CB    CA   N     110.40  1.500
 0Z2  C     CA   N     111.00  2.800
 0Z2  N1    C    O1    124.13  3.000
 0Z2  N1    C    CA    114.47  3.000
 0Z2  O1    C    CA    121.34  3.000
 0Z2  HB3   CB   HB2   106.50  3.000
 0Z2  HB3   CB   CG    108.92  3.000
 0Z2  HB2   CB   CG    109.45  3.000
 0Z2  HB3   CB   CA    107.70  3.000
 0Z2  HB2   CB   CA    108.83  3.000
 0Z2  CG    CB   CA    115.09  3.000
 0Z2  HG    CG   CD2   108.15  3.000
 0Z2  HG    CG   CD1   107.42  3.000
 0Z2  CD2   CG   CD1   110.62  3.000
 0Z2  HG    CG   CB    108.84  3.000
 0Z2  CD2   CG   CB    112.32  3.000
 0Z2  CD1   CG   CB    109.36  3.000
 0Z2  HD13  CD1  HD12  107.78  3.000
 0Z2  HD13  CD1  HD11  107.78  3.000
 0Z2  HD12  CD1  HD11  107.70  3.000
 0Z2  HD13  CD1  CG    111.56  3.000
 0Z2  HD12  CD1  CG    110.89  3.000
 0Z2  HD11  CD1  CG    110.97  3.000
 0Z2  HD23  CD2  HD22  107.71  3.000
 0Z2  HD23  CD2  HD21  107.81  3.000
 0Z2  HD22  CD2  HD21  107.07  3.000
 0Z2  HD23  CD2  CG    110.83  3.000
 0Z2  HD22  CD2  CG    110.66  3.000
 0Z2  HD21  CD2  CG    112.55  3.000
 0Z2  H1    N1   CA1   117.18  3.000
 0Z2  H1    N1   C     119.41  3.000
 0Z2  CA1   N1   C     122.65  3.000
 0Z2  HA1   CA1  CB1   109.15  3.000
 0Z2  HA1   CA1  C3    109.78  3.000
 0Z2  CB1   CA1  C3    109.16  3.000
 0Z2  HA1   CA1  N1    108.47  3.000
 0Z2  CB1   CA1  N1    112.01  3.000
 0Z2  C3    CA1  N1    108.25  3.000
 0Z2  N2    C3   O2    124.77  3.000
 0Z2  N2    C3   CA1   113.50  3.000
 0Z2  O2    C3   CA1   121.67  3.000
 0Z2  HB31  CB1  HB21  108.00  3.000
 0Z2  HB31  CB1  HB1   108.53  3.000
 0Z2  HB21  CB1  HB1   108.46  3.000
 0Z2  HB31  CB1  CA1   109.73  3.000
 0Z2  HB21  CB1  CA1   111.34  3.000
 0Z2  HB1   CB1  CA1   110.69  3.000
 0Z2  HN1   N2   C11   114.63  3.000
 0Z2  HN1   N2   C3    116.18  3.000
 0Z2  C11   N2   C3    129.17  3.000
 0Z2  C6    C11  C21   118.99  3.000
 0Z2  C6    C11  N2    116.56  3.000
 0Z2  C21   C11  N2    124.44  3.000
 0Z2  H2    C21  C31   118.76  3.000
 0Z2  H2    C21  C11   121.47  3.000
 0Z2  C31   C21  C11   119.77  3.000
 0Z2  H3    C31  C4    120.98  3.000
 0Z2  H3    C31  C21   117.93  3.000
 0Z2  C4    C31  C21   121.09  3.000
 0Z2  C7    C4   C5    119.37  3.000
 0Z2  C7    C4   C31   121.47  3.000
 0Z2  C5    C4   C31   119.15  3.000
 0Z2  H5    C5   C6    118.61  3.000
 0Z2  H5    C5   C4    121.23  3.000
 0Z2  C6    C5   C4    120.16  3.000
 0Z2  H6    C6   C5    119.30  3.000
 0Z2  H6    C6   C11   119.86  3.000
 0Z2  C5    C6   C11   120.85  3.000
 0Z2  F31   C7   F21   107.02  3.000
 0Z2  F31   C7   F11   106.75  3.000
 0Z2  F21   C7   F11   106.24  3.000
 0Z2  F31   C7   C4    112.66  3.000
 0Z2  F21   C7   C4    111.93  3.000
 0Z2  F11   C7   C4    111.84  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
 0Z2  CONST_01  C4    C31  C21  C11    0.00   0.0  0
 0Z2  CONST_02  C4    C5   C6   C11    0.00   0.0  0
 0Z2  CONST_03  C5    C6   C11  C21    0.00   0.0  0
 0Z2  CONST_04  C5    C4   C31  C21    0.00   0.0  0
 0Z2  CONST_05  C6    C11  C21  C31    0.00   0.0  0
 0Z2  CONST_06  C6    C5   C4   C31    0.00   0.0  0
 0Z2  CONST_07  C31   C21  C11  N2   180.00   0.0  0
 0Z2  CONST_08  C5    C6   C11  N2   180.00   0.0  0
 0Z2  CONST_09  C7    C4   C31  C21  180.00   0.0  0
 0Z2  CONST_10  C7    C4   C5   C6   180.00   0.0  0
 0Z2  CONST_11  H3    C31  C21  C11  180.00   0.0  0
 0Z2  CONST_12  H5    C5   C6   C11  180.00   0.0  0
 0Z2  CONST_13  H6    C6   C11  C21  180.00   0.0  0
 0Z2  CONST_14  H2    C21  C31  C4   180.00   0.0  0
 0Z2  CONST_15  C21   C11  N2   C3     0.00   0.0  0
 0Z2  CONST_16  C6    C11  N2   C3   180.00   0.0  0
 0Z2  CONST_17  HN1   N2   C11  C21  180.00   0.0  0
 0Z2  CONST_18  C11   N2   C3   CA1  180.00   0.0  0
 0Z2  CONST_19  C11   N2   C3   O2     0.00   0.0  0
 0Z2  CONST_20  CA    N    C1   C2   180.00   0.0  0
 0Z2  CONST_21  CA    N    C1   O      0.00   0.0  0
 0Z2  CONST_22  CA1   N1   C    CA   180.00   0.0  0
 0Z2  CONST_23  CA1   N1   C    O1     0.00   0.0  0
 0Z2  CONST_24  H     N    C1   C2     0.00   0.0  0
 0Z2  CONST_25  H1    N1   C    CA     0.00   0.0  0
 0Z2  Var_01    F11   C7   C4   C31  104.47  30.0  2
 0Z2  Var_02    F1    C2   C1   O    -59.85  30.0  3
 0Z2  Var_03    CD1   CG   CB   CA   177.38  30.0  3
 0Z2  Var_04    HD11  CD1  CG   CB    63.17  30.0  3
 0Z2  Var_05    HD21  CD2  CG   CB    61.90  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
 0Z2  chir_01  CA   N   C   CB   positiv
 0Z2  chir_02  CA1  N1  C3  CB1  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
 0Z2  plan-1  N2   0.020
 0Z2  plan-1  C11  0.020
 0Z2  plan-1  C21  0.020
 0Z2  plan-1  C31  0.020
 0Z2  plan-1  C4   0.020
 0Z2  plan-1  C5   0.020
 0Z2  plan-1  C6   0.020
 0Z2  plan-1  C7   0.020
 0Z2  plan-1  H2   0.020
 0Z2  plan-1  H3   0.020
 0Z2  plan-1  H5   0.020
 0Z2  plan-1  H6   0.020
 0Z2  plan-2  C1   0.020
 0Z2  plan-2  C2   0.020
 0Z2  plan-2  O    0.020
 0Z2  plan-2  N    0.020
 0Z2  plan-2  CA   0.020
 0Z2  plan-2  H    0.020
 0Z2  plan-3  CA   0.020
 0Z2  plan-3  C    0.020
 0Z2  plan-3  O1   0.020
 0Z2  plan-3  N1   0.020
 0Z2  plan-3  CA1  0.020
 0Z2  plan-3  H1   0.020
 0Z2  plan-4  CA1  0.020
 0Z2  plan-4  C3   0.020
 0Z2  plan-4  O2   0.020
 0Z2  plan-4  N2   0.020
 0Z2  plan-4  C11  0.020
 0Z2  plan-4  HN1  0.020

