# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:17:13 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 0QN  0QN  N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide  peptide  48  29  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QN
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
 0QN  C1    C  C     0   0.377  -5.7987  -0.1017   0.4194
 0QN  C2    C  CT    0   0.950  -7.0426   0.4405  -0.3098
 0QN  O     O  O     0  -0.448  -5.9148  -0.5808   1.5267
 0QN  F1    F  F     0  -0.289  -8.0919   0.4463   0.4968
 0QN  F2    F  F     0  -0.305  -6.8494   1.6869  -0.7511
 0QN  F3    F  F     0  -0.305  -7.3339  -0.3205  -1.3689
 0QN  N     N  NH1   0  -0.640  -4.6770  -0.0025  -0.2949
 0QN  CA    C  CH1   0  -0.224  -3.3872  -0.4298   0.1943
 0QN  C     C  C     0   0.575  -2.3663   0.6522  -0.1511
 0QN  O1    O  O     0  -0.482  -2.5919   1.5044  -0.9965
 0QN  CB    C  CH1   0  -0.225  -2.9565  -1.7972  -0.3832
 0QN  CG1   C  CH3   0  -0.659  -3.9371  -2.8921   0.0186
 0QN  CG2   C  CH3   0  -0.672  -2.7708  -1.7605  -1.8959
 0QN  N1    N  NH1   0  -0.632  -1.2110   0.5459   0.5161
 0QN  CA1   C  CH1   0  -0.226  -0.0837   1.4198   0.3050
 0QN  C3    C  C     0   0.558   1.1899   0.6075   0.5201
 0QN  O2    O  O     0  -0.452   1.2126  -0.3514   1.2666
 0QN  CB1   C  CH3   0  -0.646  -0.0990   2.6137   1.2617
 0QN  N2    N  NH1   0  -0.745   2.2622   1.0914  -0.1511
 0QN  C11   C  CR6   0   0.390   3.5879   0.6598  -0.1234
 0QN  C21   C  CR16  0  -0.338   4.4969   1.3842  -0.9006
 0QN  C31   C  CR16  0  -0.256   5.8283   1.0286  -0.9464
 0QN  C4    C  CR6   0  -0.213   6.2862  -0.0639  -0.2152
 0QN  C5    C  CR16  0  -0.271   5.3888  -0.7813   0.5609
 0QN  C6    C  CR16  0  -0.300   4.0477  -0.4317   0.6126
 0QN  C7    C  CT    0   1.052   7.7367  -0.4140  -0.2534
 0QN  F11   F  F     0  -0.316   8.4770   0.4402   0.4726
 0QN  F21   F  F     0  -0.304   7.9842  -1.6381   0.2243
 0QN  F31   F  F     0  -0.313   8.2292  -0.3722  -1.4997
 0QN  H     H  HNH1  0   0.414  -4.6767   0.4964  -1.1739
 0QN  HA    H  HCH1  0   0.302  -3.4504  -0.5216   1.2808
 0QN  HB    H  HCH1  0   0.242  -1.9916  -2.0331   0.0760
 0QN  HG11  H  HCH3  0   0.221  -4.9203  -2.7374  -0.4294
 0QN  HG12  H  HCH3  0   0.240  -3.5741  -3.8607  -0.3264
 0QN  HG13  H  HCH3  0   0.234  -4.0620  -2.9475   1.1003
 0QN  HG21  H  HCH3  0   0.237  -1.9942  -1.0613  -2.2075
 0QN  HG22  H  HCH3  0   0.243  -2.4804  -2.7471  -2.2575
 0QN  HG23  H  HCH3  0   0.224  -3.6960  -1.4881  -2.4077
 0QN  H1    H  HNH1  0   0.409  -1.1250  -0.1394   1.2524
 0QN  HA1   H  HCH1  0   0.291  -0.1209   1.7821  -0.7239
 0QN  HB1   H  HCH3  0   0.245   0.7578   3.2666   1.0975
 0QN  HB2   H  HCH3  0   0.257  -1.0023   3.2015   1.1058
 0QN  HB3   H  HCH3  0   0.242  -0.0804   2.2773   2.2984
 0QN  HN2   H  HNH1  0   0.427   2.0900   1.8787  -0.7595
 0QN  H2    H  HCR6  0   0.284   4.1556   2.2368  -1.4750
 0QN  H3    H  HCR6  0   0.279   6.5006   1.6116  -1.5619
 0QN  H5    H  HCR6  0   0.275   5.7131  -1.6352   1.1398
 0QN  H6    H  HCR6  0   0.292   3.3807  -1.0149   1.2239

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
 0QN  C1   C2    single    1.540  0.020  1.540
 0QN  C1   O     double    1.212  0.020  1.212
 0QN  C2   F1    single    1.323  0.020  1.323
 0QN  C2   F2    single    1.336  0.020  1.336
 0QN  C2   F3    single    1.336  0.020  1.336
 0QN  N    CA    single    1.458  0.019  1.458
 0QN  N    H     single    0.860  0.020  0.860
 0QN  CA   C     single    1.525  0.021  1.525
 0QN  CA   CB    single    1.521  0.033  1.521
 0QN  CA   HA    single    0.970  0.020  0.970
 0QN  C    O1    double    1.221  0.020  1.221
 0QN  CB   CG1   single    1.524  0.020  1.524
 0QN  CB   CG2   single    1.524  0.020  1.524
 0QN  CB   HB    single    0.970  0.020  1.090
 0QN  CG1  HG11  single    0.970  0.020  1.090
 0QN  CG1  HG12  single    0.970  0.020  1.090
 0QN  CG1  HG13  single    0.970  0.020  1.090
 0QN  CG2  HG21  single    0.970  0.020  1.090
 0QN  CG2  HG22  single    0.970  0.020  1.090
 0QN  CG2  HG23  single    0.970  0.020  1.090
 0QN  N1   CA1   single    1.442  0.020  1.442
 0QN  N1   H1    single    0.860  0.020  1.020
 0QN  CA1  C3    single    1.526  0.020  1.526
 0QN  CA1  CB1   single    1.530  0.020  1.530
 0QN  CA1  HA1   single    0.970  0.020  1.090
 0QN  C3   O2    double    1.215  0.020  1.215
 0QN  CB1  HB1   single    0.970  0.020  1.090
 0QN  CB1  HB2   single    0.970  0.020  1.090
 0QN  CB1  HB3   single    0.970  0.020  1.090
 0QN  N2   C11   single    1.394  0.020  1.394
 0QN  N2   HN2   single    0.860  0.020  1.020
 0QN  C11  C21   aromatic  1.398  0.020  1.398
 0QN  C11  C6    aromatic  1.394  0.020  1.394
 0QN  C21  C31   aromatic  1.379  0.020  1.379
 0QN  C21  H2    single    0.930  0.020  1.080
 0QN  C31  C4    aromatic  1.392  0.020  1.392
 0QN  C31  H3    single    0.930  0.020  1.080
 0QN  C4   C5    aromatic  1.387  0.020  1.387
 0QN  C4   C7    single    1.493  0.020  1.493
 0QN  C5   C6    aromatic  1.387  0.020  1.387
 0QN  C5   H5    single    0.930  0.020  1.080
 0QN  C6   H6    single    0.930  0.020  1.080
 0QN  C7   F11   single    1.343  0.020  1.343
 0QN  C7   F21   single    1.337  0.020  1.337
 0QN  C7   F31   single    1.341  0.020  1.341
 0QN  C1   N     single    1.333  0.020  1.333
 0QN  C    N1    single    1.338  0.020  1.338
 0QN  C3   N2    single    1.354  0.020  1.354

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
 0QN  N     C1   O     126.82  3.000
 0QN  N     C1   C2    113.55  3.000
 0QN  O     C1   C2    119.61  3.000
 0QN  F3    C2   F2    107.51  3.000
 0QN  F3    C2   F1    108.22  3.000
 0QN  F2    C2   F1    108.17  3.000
 0QN  F3    C2   C1    110.53  3.000
 0QN  F2    C2   C1    111.58  3.000
 0QN  F1    C2   C1    110.69  3.000
 0QN  H     N    CA    114.00  3.000
 0QN  H     N    C1    120.19  3.000
 0QN  CA    N    C1    123.22  3.000
 0QN  HA    CA   CB    109.00  3.000
 0QN  HA    CA   C     110.00  3.000
 0QN  CB    CA   C     110.50  1.500
 0QN  HA    CA   N     110.00  3.000
 0QN  CB    CA   N     110.40  1.500
 0QN  C     CA   N     111.00  2.800
 0QN  N1    C    O1    124.05  3.000
 0QN  N1    C    CA    114.08  3.000
 0QN  O1    C    CA    121.83  3.000
 0QN  HB    CB   CG2   108.31  3.000
 0QN  HB    CB   CG1   107.58  3.000
 0QN  CG2   CB   CG1   110.94  3.000
 0QN  HB    CB   CA    106.24  3.000
 0QN  CG2   CB   CA    112.54  3.000
 0QN  CG1   CB   CA    110.97  3.000
 0QN  HG13  CG1  HG12  107.87  3.000
 0QN  HG13  CG1  HG11  108.14  3.000
 0QN  HG12  CG1  HG11  107.21  3.000
 0QN  HG13  CG1  CB    111.83  3.000
 0QN  HG12  CG1  CB    109.91  3.000
 0QN  HG11  CG1  CB    111.69  3.000
 0QN  HG23  CG2  HG22  107.22  3.000
 0QN  HG23  CG2  HG21  108.03  3.000
 0QN  HG22  CG2  HG21  107.20  3.000
 0QN  HG23  CG2  CB    111.59  3.000
 0QN  HG22  CG2  CB    109.86  3.000
 0QN  HG21  CG2  CB    112.69  3.000
 0QN  H1    N1   CA1   116.85  3.000
 0QN  H1    N1   C     119.41  3.000
 0QN  CA1   N1   C     123.62  3.000
 0QN  HA1   CA1  CB1   109.27  3.000
 0QN  HA1   CA1  C3    109.76  3.000
 0QN  CB1   CA1  C3    109.61  3.000
 0QN  HA1   CA1  N1    108.21  3.000
 0QN  CB1   CA1  N1    111.93  3.000
 0QN  C3    CA1  N1    108.02  3.000
 0QN  N2    C3   O2    124.85  3.000
 0QN  N2    C3   CA1   113.63  3.000
 0QN  O2    C3   CA1   121.48  3.000
 0QN  HB3   CB1  HB2   108.47  3.000
 0QN  HB3   CB1  HB1   108.35  3.000
 0QN  HB2   CB1  HB1   107.90  3.000
 0QN  HB3   CB1  CA1   110.71  3.000
 0QN  HB2   CB1  CA1   109.87  3.000
 0QN  HB1   CB1  CA1   111.44  3.000
 0QN  HN2   N2   C11   114.55  3.000
 0QN  HN2   N2   C3    116.24  3.000
 0QN  C11   N2   C3    129.22  3.000
 0QN  C6    C11  C21   118.98  3.000
 0QN  C6    C11  N2    124.49  3.000
 0QN  C21   C11  N2    116.53  3.000
 0QN  H2    C21  C31   119.32  3.000
 0QN  H2    C21  C11   119.85  3.000
 0QN  C31   C21  C11   120.83  3.000
 0QN  H3    C31  C4    121.14  3.000
 0QN  H3    C31  C21   118.68  3.000
 0QN  C4    C31  C21   120.17  3.000
 0QN  C7    C4   C5    121.46  3.000
 0QN  C7    C4   C31   119.36  3.000
 0QN  C5    C4   C31   119.15  3.000
 0QN  H5    C5   C6    117.98  3.000
 0QN  H5    C5   C4    120.94  3.000
 0QN  C6    C5   C4    121.08  3.000
 0QN  H6    C6   C5    118.93  3.000
 0QN  H6    C6   C11   121.30  3.000
 0QN  C5    C6   C11   119.77  3.000
 0QN  F31   C7   F21   107.01  3.000
 0QN  F31   C7   F11   106.27  3.000
 0QN  F21   C7   F11   106.68  3.000
 0QN  F31   C7   C4    111.93  3.000
 0QN  F21   C7   C4    112.68  3.000
 0QN  F11   C7   C4    111.87  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
 0QN  CONST_01  C4    C31  C21  C11    0.00   0.0  0
 0QN  CONST_02  C4    C5   C6   C11    0.00   0.0  0
 0QN  CONST_03  C5    C6   C11  C21    0.00   0.0  0
 0QN  CONST_04  C5    C4   C31  C21    0.00   0.0  0
 0QN  CONST_05  C6    C11  C21  C31    0.00   0.0  0
 0QN  CONST_06  C6    C5   C4   C31    0.00   0.0  0
 0QN  CONST_07  C31   C21  C11  N2   180.00   0.0  0
 0QN  CONST_08  C5    C6   C11  N2   180.00   0.0  0
 0QN  CONST_09  C7    C4   C31  C21  180.00   0.0  0
 0QN  CONST_10  C7    C4   C5   C6   180.00   0.0  0
 0QN  CONST_11  H3    C31  C21  C11  180.00   0.0  0
 0QN  CONST_12  H5    C5   C6   C11  180.00   0.0  0
 0QN  CONST_13  H6    C6   C11  C21  180.00   0.0  0
 0QN  CONST_14  H2    C21  C31  C4   180.00   0.0  0
 0QN  CONST_15  C21   C11  N2   C3   180.00   0.0  0
 0QN  CONST_16  C6    C11  N2   C3     0.00   0.0  0
 0QN  CONST_17  HN2   N2   C11  C21    0.00   0.0  0
 0QN  CONST_18  C11   N2   C3   CA1  180.00   0.0  0
 0QN  CONST_19  C11   N2   C3   O2     0.00   0.0  0
 0QN  CONST_20  CA    N    C1   C2   180.00   0.0  0
 0QN  CONST_21  CA    N    C1   O      0.00   0.0  0
 0QN  CONST_22  CA1   N1   C    CA   180.00   0.0  0
 0QN  CONST_23  CA1   N1   C    O1     0.00   0.0  0
 0QN  CONST_24  H     N    C1   C2     0.00   0.0  0
 0QN  CONST_25  H1    N1   C    CA     0.00   0.0  0
 0QN  Var_01    F11   C7   C4   C31   74.47  30.0  2
 0QN  Var_02    F1    C2   C1   O      7.91  30.0  3
 0QN  Var_03    HG11  CG1  CB   CA    65.83  30.0  3
 0QN  Var_04    HG21  CG2  CB   CA    61.24  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
 0QN  chir_01  CA   N   C   CB   positiv
 0QN  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
 0QN  plan-1  N2   0.020
 0QN  plan-1  C11  0.020
 0QN  plan-1  C21  0.020
 0QN  plan-1  C31  0.020
 0QN  plan-1  C4   0.020
 0QN  plan-1  C5   0.020
 0QN  plan-1  C6   0.020
 0QN  plan-1  C7   0.020
 0QN  plan-1  H2   0.020
 0QN  plan-1  H3   0.020
 0QN  plan-1  H5   0.020
 0QN  plan-1  H6   0.020
 0QN  plan-2  C1   0.020
 0QN  plan-2  C2   0.020
 0QN  plan-2  O    0.020
 0QN  plan-2  N    0.020
 0QN  plan-2  CA   0.020
 0QN  plan-2  H    0.020
 0QN  plan-3  CA   0.020
 0QN  plan-3  C    0.020
 0QN  plan-3  O1   0.020
 0QN  plan-3  N1   0.020
 0QN  plan-3  CA1  0.020
 0QN  plan-3  H1   0.020
 0QN  plan-4  CA1  0.020
 0QN  plan-4  C3   0.020
 0QN  plan-4  O2   0.020
 0QN  plan-4  N2   0.020
 0QN  plan-4  C11  0.020
 0QN  plan-4  HN2  0.020

