# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:27:26 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)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
 0Z0  0Z0  N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide  peptide  52  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0Z0
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
 0Z0  C1    C  C     0   0.365  -4.1591  -0.9783   0.8663
 0Z0  C2    C  CT    0   0.975  -5.5007  -1.5567   1.3412
 0Z0  O     O  O     0  -0.458  -3.2411  -0.9318   1.6598
 0Z0  F1    F  F     0  -0.296  -5.2958  -2.6474   2.0699
 0Z0  F2    F  F     0  -0.303  -6.1256  -0.6609   2.1079
 0Z0  F3    F  F     0  -0.298  -6.3218  -1.8802   0.3404
 0Z0  N     N  NH1   0  -0.631  -4.1350  -0.5280  -0.3840
 0Z0  CA    C  CH1   0  -0.202  -2.9551   0.0838  -0.9465
 0Z0  C     C  C     0   0.585  -1.8033  -0.9333  -0.9570
 0Z0  O1    O  O     0  -0.482  -2.0207  -2.1323  -0.9356
 0Z0  CB    C  CH2   0  -0.581  -2.6289   1.4430  -0.2998
 0Z0  CG    C  CR6   0   0.157  -3.8468   2.3202  -0.2284
 0Z0  CD1   C  CR16  0  -0.314  -4.5598   2.4578   0.9588
 0Z0  CD2   C  CR16  0  -0.303  -4.3068   2.9810  -1.3654
 0Z0  CE1   C  CR16  0  -0.239  -5.7074   3.2391   1.0119
 0Z0  CE2   C  CR16  0  -0.239  -5.4527   3.7620  -1.3174
 0Z0  CZ    C  CR16  0  -0.270  -6.1580   3.8924  -0.1272
 0Z0  N1    N  NH1   0  -0.654  -0.5733  -0.4117  -1.0547
 0Z0  CA1   C  CH1   0  -0.216   0.6074  -1.2273  -1.1988
 0Z0  C3    C  C     0   0.555   1.8017  -0.4268  -0.6900
 0Z0  O2    O  O     0  -0.451   1.7763   0.7863  -0.6140
 0Z0  CB1   C  CH3   0  -0.650   0.8478  -1.6447  -2.6524
 0Z0  N2    N  NH1   0  -0.747   2.8726  -1.1994  -0.3876
 0Z0  C11   C  CR6   0   0.392   4.1562  -0.8202   0.0017
 0Z0  C21   C  CR16  0  -0.300   4.5686   0.4992   0.1919
 0Z0  C31   C  CR16  0  -0.267   5.8737   0.7623   0.5779
 0Z0  C4    C  CR6   0  -0.215   6.7838  -0.2655   0.7785
 0Z0  C5    C  CR16  0  -0.258   6.3710  -1.5817   0.5941
 0Z0  C6    C  CR16  0  -0.339   5.0743  -1.8532   0.2096
 0Z0  C7    C  CT    0   1.052   8.1747   0.0210   1.2386
 0Z0  F11   F  F     0  -0.316   8.2926  -0.0851   2.5729
 0Z0  F21   F  F     0  -0.311   9.0655  -0.8312   0.7134
 0Z0  F31   F  F     0  -0.306   8.5767   1.2558   0.9172
 0Z0  H     H  HNH1  0   0.425  -4.9410  -0.6268  -0.9800
 0Z0  HA    H  HCH1  0   0.327  -3.1929   0.2679  -1.9978
 0Z0  HB2   H  HCH2  0   0.279  -2.2010   1.3029   0.6933
 0Z0  HB3   H  HCH2  0   0.271  -1.8759   1.9450  -0.9116
 0Z0  HD1   H  HCR6  0   0.248  -4.2101   1.9569   1.8537
 0Z0  HD2   H  HCR6  0   0.250  -3.7625   2.8873  -2.2987
 0Z0  HE1   H  HCR6  0   0.255  -6.2491   3.3361   1.9442
 0Z0  HE2   H  HCR6  0   0.255  -5.7932   4.2734  -2.2088
 0Z0  HZ    H  HCR6  0   0.255  -7.0515   4.5022  -0.0884
 0Z0  H1    H  HNH1  0   0.408  -0.4415   0.5854  -1.1204
 0Z0  HA1   H  HCH1  0   0.292   0.4907  -2.1230  -0.5847
 0Z0  HB1   H  HCH3  0   0.243   1.7248  -2.2855  -2.7400
 0Z0  HB21  H  HCH3  0   0.257  -0.0109  -2.2030  -3.0215
 0Z0  HB31  H  HCH3  0   0.242   0.9921  -0.7711  -3.2883
 0Z0  HN1   H  HNH1  0   0.427   2.7355  -2.1970  -0.4688
 0Z0  H2    H  HCR6  0   0.291   3.8920   1.3244   0.0492
 0Z0  H3    H  HCR6  0   0.276   6.1636   1.7949   0.7182
 0Z0  H5    H  HCR6  0   0.278   7.0518  -2.4091   0.7439
 0Z0  H6    H  HCR6  0   0.284   4.7694  -2.8825   0.0661

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
 0Z0  C1   C2    single    1.536  0.020  1.536
 0Z0  C1   O     double    1.214  0.020  1.214
 0Z0  C2   F1    single    1.328  0.020  1.328
 0Z0  C2   F2    single    1.334  0.020  1.334
 0Z0  C2   F3    single    1.334  0.020  1.334
 0Z0  N    CA    single    1.458  0.019  1.458
 0Z0  N    H     single    0.860  0.020  0.860
 0Z0  CA   C     single    1.525  0.021  1.525
 0Z0  CA   CB    single    1.521  0.033  1.521
 0Z0  CA   HA    single    0.970  0.020  0.970
 0Z0  C    O1    double    1.219  0.020  1.219
 0Z0  CB   CG    single    1.503  0.020  1.503
 0Z0  CB   HB2   single    0.970  0.020  1.090
 0Z0  CB   HB3   single    0.970  0.020  1.090
 0Z0  CG   CD1   aromatic  1.392  0.020  1.392
 0Z0  CG   CD2   aromatic  1.393  0.020  1.393
 0Z0  CD1  CE1   aromatic  1.389  0.020  1.389
 0Z0  CD1  HD1   single    0.930  0.020  1.080
 0Z0  CD2  CE2   aromatic  1.388  0.020  1.388
 0Z0  CD2  HD2   single    0.930  0.020  1.080
 0Z0  CE1  CZ    aromatic  1.388  0.020  1.388
 0Z0  CE1  HE1   single    0.930  0.020  1.080
 0Z0  CE2  CZ    aromatic  1.390  0.020  1.390
 0Z0  CE2  HE2   single    0.930  0.020  1.080
 0Z0  CZ   HZ    single    0.930  0.020  1.080
 0Z0  N1   CA1   single    1.442  0.020  1.442
 0Z0  N1   H1    single    0.860  0.020  1.020
 0Z0  CA1  C3    single    1.525  0.020  1.525
 0Z0  CA1  CB1   single    1.531  0.020  1.531
 0Z0  CA1  HA1   single    0.970  0.020  1.090
 0Z0  C3   O2    double    1.216  0.020  1.216
 0Z0  CB1  HB1   single    0.970  0.020  1.090
 0Z0  CB1  HB21  single    0.970  0.020  1.090
 0Z0  CB1  HB31  single    0.970  0.020  1.090
 0Z0  N2   C11   single    1.394  0.020  1.394
 0Z0  N2   HN1   single    0.860  0.020  1.020
 0Z0  C11  C21   aromatic  1.395  0.020  1.395
 0Z0  C11  C6    aromatic  1.398  0.020  1.398
 0Z0  C21  C31   aromatic  1.386  0.020  1.386
 0Z0  C21  H2    single    0.930  0.020  1.080
 0Z0  C31  C4    aromatic  1.387  0.020  1.387
 0Z0  C31  H3    single    0.930  0.020  1.080
 0Z0  C4   C5    aromatic  1.392  0.020  1.392
 0Z0  C4   C7    single    1.493  0.020  1.493
 0Z0  C5   C6    aromatic  1.379  0.020  1.379
 0Z0  C5   H5    single    0.930  0.020  1.080
 0Z0  C6   H6    single    0.930  0.020  1.080
 0Z0  C7   F11   single    1.344  0.020  1.344
 0Z0  C7   F21   single    1.340  0.020  1.340
 0Z0  C7   F31   single    1.338  0.020  1.338
 0Z0  C1   N     single    1.329  0.020  1.329
 0Z0  C    N1    single    1.340  0.020  1.340
 0Z0  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
 0Z0  N     C1   O     126.01  3.000
 0Z0  N     C1   C2    115.74  3.000
 0Z0  O     C1   C2    118.21  3.000
 0Z0  F3    C2   F2    107.79  3.000
 0Z0  F3    C2   F1    107.91  3.000
 0Z0  F2    C2   F1    107.96  3.000
 0Z0  F3    C2   C1    113.38  3.000
 0Z0  F2    C2   C1    109.50  3.000
 0Z0  F1    C2   C1    110.13  3.000
 0Z0  H     N    CA    114.00  3.000
 0Z0  H     N    C1    120.59  3.000
 0Z0  CA    N    C1    121.68  3.000
 0Z0  HA    CA   CB    109.00  3.000
 0Z0  HA    CA   C     110.00  3.000
 0Z0  CB    CA   C     110.50  1.500
 0Z0  HA    CA   N     110.00  3.000
 0Z0  CB    CA   N     110.40  1.500
 0Z0  C     CA   N     111.00  2.800
 0Z0  N1    C    O1    123.24  3.000
 0Z0  N1    C    CA    115.54  3.000
 0Z0  O1    C    CA    121.15  3.000
 0Z0  HB3   CB   HB2   107.38  3.000
 0Z0  HB3   CB   CG    108.49  3.000
 0Z0  HB2   CB   CG    110.48  3.000
 0Z0  HB3   CB   CA    108.44  3.000
 0Z0  HB2   CB   CA    110.62  3.000
 0Z0  CG    CB   CA    111.31  3.000
 0Z0  CD2   CG   CD1   118.70  3.000
 0Z0  CD2   CG   CB    120.38  3.000
 0Z0  CD1   CG   CB    120.90  3.000
 0Z0  HD1   CD1  CE1   119.67  3.000
 0Z0  HD1   CD1  CG    119.57  3.000
 0Z0  CE1   CD1  CG    120.75  3.000
 0Z0  HD2   CD2  CE2   119.53  3.000
 0Z0  HD2   CD2  CG    119.71  3.000
 0Z0  CE2   CD2  CG    120.76  3.000
 0Z0  HE1   CE1  CZ    120.13  3.000
 0Z0  HE1   CE1  CD1   119.77  3.000
 0Z0  CZ    CE1  CD1   120.09  3.000
 0Z0  HE2   CE2  CZ    120.08  3.000
 0Z0  HE2   CE2  CD2   119.81  3.000
 0Z0  CZ    CE2  CD2   120.11  3.000
 0Z0  HZ    CZ   CE2   120.16  3.000
 0Z0  HZ    CZ   CE1   120.24  3.000
 0Z0  CE2   CZ   CE1   119.59  3.000
 0Z0  H1    N1   CA1   116.48  3.000
 0Z0  H1    N1   C     120.66  3.000
 0Z0  CA1   N1   C     122.60  3.000
 0Z0  HA1   CA1  CB1   109.09  3.000
 0Z0  HA1   CA1  C3    109.06  3.000
 0Z0  CB1   CA1  C3    109.68  3.000
 0Z0  HA1   CA1  N1    108.66  3.000
 0Z0  CB1   CA1  N1    112.18  3.000
 0Z0  C3    CA1  N1    108.11  3.000
 0Z0  N2    C3   O2    124.86  3.000
 0Z0  N2    C3   CA1   113.21  3.000
 0Z0  O2    C3   CA1   121.89  3.000
 0Z0  HB31  CB1  HB21  108.52  3.000
 0Z0  HB31  CB1  HB1   108.54  3.000
 0Z0  HB21  CB1  HB1   107.81  3.000
 0Z0  HB31  CB1  CA1   110.86  3.000
 0Z0  HB21  CB1  CA1   109.74  3.000
 0Z0  HB1   CB1  CA1   111.28  3.000
 0Z0  HN1   N2   C11   114.59  3.000
 0Z0  HN1   N2   C3    115.97  3.000
 0Z0  C11   N2   C3    129.43  3.000
 0Z0  C6    C11  C21   118.98  3.000
 0Z0  C6    C11  N2    116.45  3.000
 0Z0  C21   C11  N2    124.57  3.000
 0Z0  H2    C21  C31   118.88  3.000
 0Z0  H2    C21  C11   121.40  3.000
 0Z0  C31   C21  C11   119.72  3.000
 0Z0  H3    C31  C4    120.84  3.000
 0Z0  H3    C31  C21   118.01  3.000
 0Z0  C4    C31  C21   121.15  3.000
 0Z0  C7    C4   C5    119.92  3.000
 0Z0  C7    C4   C31   120.90  3.000
 0Z0  C5    C4   C31   119.14  3.000
 0Z0  H5    C5   C6    118.65  3.000
 0Z0  H5    C5   C4    121.22  3.000
 0Z0  C6    C5   C4    120.13  3.000
 0Z0  H6    C6   C5    119.26  3.000
 0Z0  H6    C6   C11   119.85  3.000
 0Z0  C5    C6   C11   120.89  3.000
 0Z0  F31   C7   F21   107.04  3.000
 0Z0  F31   C7   F11   106.56  3.000
 0Z0  F21   C7   F11   106.30  3.000
 0Z0  F31   C7   C4    112.53  3.000
 0Z0  F21   C7   C4    112.12  3.000
 0Z0  F11   C7   C4    111.88  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
 0Z0  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 0Z0  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 0Z0  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 0Z0  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 0Z0  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 0Z0  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 0Z0  CONST_07  C4   C31  C21  C11    0.00   0.0  0
 0Z0  CONST_08  C4   C5   C6   C11    0.00   0.0  0
 0Z0  CONST_09  C5   C6   C11  C21    0.00   0.0  0
 0Z0  CONST_10  C5   C4   C31  C21    0.00   0.0  0
 0Z0  CONST_11  C6   C11  C21  C31    0.00   0.0  0
 0Z0  CONST_12  C6   C5   C4   C31    0.00   0.0  0
 0Z0  CONST_13  CE1  CD1  CG   CB   180.00   0.0  0
 0Z0  CONST_14  CE2  CD2  CG   CB   180.00   0.0  0
 0Z0  CONST_15  C31  C21  C11  N2   180.00   0.0  0
 0Z0  CONST_16  C5   C6   C11  N2   180.00   0.0  0
 0Z0  CONST_17  C7   C4   C31  C21  180.00   0.0  0
 0Z0  CONST_18  C7   C4   C5   C6   180.00   0.0  0
 0Z0  CONST_19  HE1  CE1  CD1  CG   180.00   0.0  0
 0Z0  CONST_20  HE2  CE2  CD2  CG   180.00   0.0  0
 0Z0  CONST_21  HD2  CD2  CG   CD1  180.00   0.0  0
 0Z0  CONST_22  HZ   CZ   CE1  CD1  180.00   0.0  0
 0Z0  CONST_23  HD1  CD1  CG   CD2  180.00   0.0  0
 0Z0  CONST_24  H3   C31  C21  C11  180.00   0.0  0
 0Z0  CONST_25  H5   C5   C6   C11  180.00   0.0  0
 0Z0  CONST_26  H6   C6   C11  C21  180.00   0.0  0
 0Z0  CONST_27  H2   C21  C31  C4   180.00   0.0  0
 0Z0  CONST_28  C21  C11  N2   C3     0.00   0.0  0
 0Z0  CONST_29  C6   C11  N2   C3   180.00   0.0  0
 0Z0  CONST_30  HN1  N2   C11  C21  180.00   0.0  0
 0Z0  CONST_31  C11  N2   C3   CA1  180.00   0.0  0
 0Z0  CONST_32  C11  N2   C3   O2     0.00   0.0  0
 0Z0  CONST_33  CA   N    C1   C2   180.00   0.0  0
 0Z0  CONST_34  CA   N    C1   O      0.00   0.0  0
 0Z0  CONST_35  CA1  N1   C    CA   180.00   0.0  0
 0Z0  CONST_36  CA1  N1   C    O1     0.00   0.0  0
 0Z0  CONST_37  H    N    C1   C2     0.00   0.0  0
 0Z0  CONST_38  H1   N1   C    CA     0.00   0.0  0
 0Z0  Var_01    CD1  CG   CB   CA   100.84  30.0  2
 0Z0  Var_02    F11  C7   C4   C31   94.92  30.0  2
 0Z0  Var_03    F1   C2   C1   O    -42.85  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
 0Z0  chir_01  CA   N   C   CB   positiv
 0Z0  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
 0Z0  plan-1  CB   0.020
 0Z0  plan-1  CG   0.020
 0Z0  plan-1  CD1  0.020
 0Z0  plan-1  CD2  0.020
 0Z0  plan-1  CE1  0.020
 0Z0  plan-1  CE2  0.020
 0Z0  plan-1  CZ   0.020
 0Z0  plan-1  HD1  0.020
 0Z0  plan-1  HD2  0.020
 0Z0  plan-1  HE1  0.020
 0Z0  plan-1  HE2  0.020
 0Z0  plan-1  HZ   0.020
 0Z0  plan-2  N2   0.020
 0Z0  plan-2  C11  0.020
 0Z0  plan-2  C21  0.020
 0Z0  plan-2  C31  0.020
 0Z0  plan-2  C4   0.020
 0Z0  plan-2  C5   0.020
 0Z0  plan-2  C6   0.020
 0Z0  plan-2  C7   0.020
 0Z0  plan-2  H2   0.020
 0Z0  plan-2  H3   0.020
 0Z0  plan-2  H5   0.020
 0Z0  plan-2  H6   0.020
 0Z0  plan-3  C1   0.020
 0Z0  plan-3  C2   0.020
 0Z0  plan-3  O    0.020
 0Z0  plan-3  N    0.020
 0Z0  plan-3  CA   0.020
 0Z0  plan-3  H    0.020
 0Z0  plan-4  CA   0.020
 0Z0  plan-4  C    0.020
 0Z0  plan-4  O1   0.020
 0Z0  plan-4  N1   0.020
 0Z0  plan-4  CA1  0.020
 0Z0  plan-4  H1   0.020
 0Z0  plan-5  CA1  0.020
 0Z0  plan-5  C3   0.020
 0Z0  plan-5  O2   0.020
 0Z0  plan-5  N2   0.020
 0Z0  plan-5  C11  0.020
 0Z0  plan-5  HN1  0.020

