# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:07:43 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
#
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
 0FG  0FG  D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide  peptide  56  28  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0FG
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
 0FG  N     N  NH2   0  -0.788   4.0083   2.1502  -2.2111
 0FG  CA    C  CH1   0  -0.247   3.5276   1.5785  -0.9674
 0FG  CB    C  CH2   0  -0.411   4.3819   0.4426  -0.3782
 0FG  CG    C  CH1   0  -0.244   5.8243   0.8188  -0.0363
 0FG  CD1   C  CH3   0  -0.661   5.8951   1.9403   0.9954
 0FG  CD2   C  CH3   0  -0.646   6.5607  -0.4177   0.4719
 0FG  C     C  C     0   0.578   2.1350   1.0104  -1.1863
 0FG  O     O  O     0  -0.493   1.8408   0.4160  -2.2121
 0FG  N1    N  NH1   0  -0.625   1.2929   1.1621  -0.1462
 0FG  CA1   C  CH1   0  -0.220   0.0313   0.4818  -0.0385
 0FG  C1    C  C     0   0.568  -1.1103   1.4873   0.0716
 0FG  O1    O  O     0  -0.488  -0.9901   2.5064   0.7337
 0FG  CB1   C  CH2   0  -0.523  -0.0024  -0.4417   1.1945
 0FG  CG1   C  CR6   0   0.145   1.1935  -1.3515   1.2462
 0FG  CD11  C  CR16  0  -0.321   2.1359  -1.2287   2.2628
 0FG  CD21  C  CR16  0  -0.292   1.3985  -2.3153   0.2609
 0FG  CE1   C  CR16  0  -0.239   3.2582  -2.0469   2.2976
 0FG  CE2   C  CR16  0  -0.241   2.5196  -3.1314   0.2893
 0FG  CZ    C  CR16  0  -0.260   3.4557  -2.9981   1.3076
 0FG  C11   C  CR6   0   0.075  -4.6607   0.9446  -0.3457
 0FG  C2    C  CR16  0  -0.267  -4.7173   0.0252   0.7004
 0FG  C3    C  CR16  0  -0.396  -5.8072  -0.8164   0.8546
 0FG  C4    C  CR6   0   0.514  -6.8457  -0.7264  -0.0546
 0FG  C5    C  CR16  0  -0.396  -6.8259   0.1702  -1.1027
 0FG  C6    C  CR16  0  -0.291  -5.7219   1.0022  -1.2409
 0FG  C7    C  CH2   0  -0.335  -3.4781   1.8646  -0.4951
 0FG  N2    N  NH1   0  -0.630  -2.2387   1.1208  -0.5521
 0FG  F     F  F     0  -0.316  -7.9056  -1.5390   0.0889
 0FG  H     H  HNH2  0   0.352   4.9184   2.5665  -2.0608
 0FG  H2    H  HNH2  0   0.341   4.1436   1.4158  -2.8958
 0FG  HA    H  HCH1  0   0.251   3.4661   2.3915  -0.2374
 0FG  HB2   H  HCH2  0   0.240   3.8952   0.0613   0.5258
 0FG  HB3   H  HCH2  0   0.225   4.3851  -0.3902  -1.0897
 0FG  HG    H  HCH1  0   0.210   6.3273   1.1541  -0.9510
 0FG  HD11  H  HCH3  0   0.230   6.9301   2.1743   1.2495
 0FG  HD12  H  HCH3  0   0.228   5.4355   2.8650   0.6431
 0FG  HD13  H  HCH3  0   0.213   5.3864   1.6478   1.9177
 0FG  HD21  H  HCH3  0   0.223   6.5369  -1.2267  -0.2603
 0FG  HD22  H  HCH3  0   0.224   7.6064  -0.1971   0.6926
 0FG  HD23  H  HCH3  0   0.215   6.0964  -0.7916   1.3878
 0FG  H1    H  HNH1  0   0.397   1.6081   1.6866   0.6551
 0FG  HA1   H  HCH1  0   0.285  -0.0854  -0.1257  -0.9363
 0FG  HB21  H  HCH2  0   0.263  -0.0414   0.1660   2.1019
 0FG  HB31  H  HCH2  0   0.269  -0.9281  -1.0228   1.1623
 0FG  HD1   H  HCR6  0   0.248   1.9941  -0.4801   3.0336
 0FG  HD2   H  HCR6  0   0.248   0.6751  -2.4314  -0.5382
 0FG  HE1   H  HCR6  0   0.251   3.9816  -1.9347   3.0952
 0FG  HE2   H  HCR6  0   0.253   2.6632  -3.8733  -0.4858
 0FG  HZ    H  HCR6  0   0.251   4.3314  -3.6337   1.3284
 0FG  H21   H  HCR6  0   0.263  -3.9009  -0.0407   1.4095
 0FG  H3    H  HCR6  0   0.281  -5.8500  -1.5284   1.6682
 0FG  H5    H  HCR6  0   0.281  -7.6508   0.2192  -1.8010
 0FG  H6    H  HCR6  0   0.267  -5.6946   1.7045  -2.0648
 0FG  H11   H  HCH2  0   0.263  -3.5961   2.4803  -1.3905
 0FG  H2A   H  HCH2  0   0.270  -3.4207   2.5476   0.3526
 0FG  HN2   H  HNH1  0   0.407  -2.2169   0.3079  -1.1479

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
 0FG  N     CA    single    1.458  0.019  1.458
 0FG  N     H     single    0.860  0.020  0.860
 0FG  N     H2    single    0.890  0.020  1.040
 0FG  CA    CB    single    1.521  0.033  1.521
 0FG  CA    C     single    1.525  0.021  1.525
 0FG  CA    HA    single    0.970  0.020  0.970
 0FG  CB    CG    single    1.529  0.020  1.529
 0FG  CB    HB2   single    0.970  0.020  1.090
 0FG  CB    HB3   single    0.970  0.020  1.090
 0FG  CG    CD1   single    1.526  0.020  1.526
 0FG  CG    CD2   single    1.526  0.020  1.526
 0FG  CG    HG    single    0.970  0.020  1.090
 0FG  CD1   HD11  single    0.970  0.020  1.090
 0FG  CD1   HD12  single    0.970  0.020  1.090
 0FG  CD1   HD13  single    0.970  0.020  1.090
 0FG  CD2   HD21  single    0.970  0.020  1.090
 0FG  CD2   HD22  single    0.970  0.020  1.090
 0FG  CD2   HD23  single    0.970  0.020  1.090
 0FG  C     O     double    1.231  0.020  1.231
 0FG  C     N1    single    1.347  0.020  1.347
 0FG  N1    CA1   single    1.437  0.020  1.437
 0FG  N1    H1    single    0.860  0.020  1.020
 0FG  CA1   C1    single    1.525  0.020  1.525
 0FG  CA1   CB1   single    1.541  0.020  1.541
 0FG  CA1   HA1   single    0.970  0.020  1.090
 0FG  C1    O1    double    1.221  0.020  1.221
 0FG  C1    N2    single    1.340  0.020  1.340
 0FG  CB1   CG1   single    1.504  0.020  1.504
 0FG  CB1   HB21  single    0.970  0.020  1.090
 0FG  CB1   HB31  single    0.970  0.020  1.090
 0FG  CG1   CD11  aromatic  1.392  0.020  1.392
 0FG  CG1   CD21  aromatic  1.393  0.020  1.393
 0FG  CD11  CE1   aromatic  1.389  0.020  1.389
 0FG  CD11  HD1   single    0.930  0.020  1.080
 0FG  CD21  CE2   aromatic  1.387  0.020  1.387
 0FG  CD21  HD2   single    0.930  0.020  1.080
 0FG  CE1   CZ    aromatic  1.387  0.020  1.387
 0FG  CE1   HE1   single    0.930  0.020  1.080
 0FG  CE2   CZ    aromatic  1.390  0.020  1.390
 0FG  CE2   HE2   single    0.930  0.020  1.080
 0FG  CZ    HZ    single    0.930  0.020  1.080
 0FG  C11   C2    aromatic  1.394  0.020  1.394
 0FG  C11   C6    aromatic  1.390  0.020  1.390
 0FG  C11   C7    single    1.506  0.020  1.506
 0FG  C2    C3    aromatic  1.386  0.020  1.386
 0FG  C2    H21   single    0.930  0.020  1.080
 0FG  C3    C4    aromatic  1.383  0.020  1.383
 0FG  C3    H3    single    0.930  0.020  1.080
 0FG  C4    C5    aromatic  1.379  0.020  1.379
 0FG  C4    F     single    1.343  0.020  1.343
 0FG  C5    C6    aromatic  1.389  0.020  1.389
 0FG  C5    H5    single    0.930  0.020  1.080
 0FG  C6    H6    single    0.930  0.020  1.080
 0FG  C7    N2    single    1.447  0.020  1.447
 0FG  C7    H11   single    0.970  0.020  1.090
 0FG  C7    H2A   single    0.970  0.020  1.090
 0FG  N2    HN2   single    0.860  0.020  1.020

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
 0FG  H2    N     H     106.17  3.000
 0FG  H2    N     CA    109.76  3.000
 0FG  H     N     CA    114.00  3.000
 0FG  HA    CA    C     110.00  3.000
 0FG  HA    CA    CB    109.00  3.000
 0FG  C     CA    CB    110.50  1.500
 0FG  HA    CA    N     110.00  3.000
 0FG  C     CA    N     111.00  2.800
 0FG  CB    CA    N     110.40  1.500
 0FG  HB3   CB    HB2   105.83  3.000
 0FG  HB3   CB    CG    109.24  3.000
 0FG  HB2   CB    CG    108.68  3.000
 0FG  HB3   CB    CA    108.31  3.000
 0FG  HB2   CB    CA    109.05  3.000
 0FG  CG    CB    CA    115.32  3.000
 0FG  HG    CG    CD2   107.71  3.000
 0FG  HG    CG    CD1   108.55  3.000
 0FG  CD2   CG    CD1   110.36  3.000
 0FG  HG    CG    CB    108.75  3.000
 0FG  CD2   CG    CB    109.28  3.000
 0FG  CD1   CG    CB    112.07  3.000
 0FG  HD13  CD1   HD12  107.65  3.000
 0FG  HD13  CD1   HD11  107.60  3.000
 0FG  HD12  CD1   HD11  107.04  3.000
 0FG  HD13  CD1   CG    110.63  3.000
 0FG  HD12  CD1   CG    112.65  3.000
 0FG  HD11  CD1   CG    111.05  3.000
 0FG  HD23  CD2   HD22  107.86  3.000
 0FG  HD23  CD2   HD21  107.42  3.000
 0FG  HD22  CD2   HD21  107.84  3.000
 0FG  HD23  CD2   CG    110.57  3.000
 0FG  HD22  CD2   CG    111.47  3.000
 0FG  HD21  CD2   CG    111.51  3.000
 0FG  N1    C     O     123.55  3.000
 0FG  N1    C     CA    114.81  3.000
 0FG  O     C     CA    120.80  1.700
 0FG  H1    N1    CA1   117.46  3.000
 0FG  H1    N1    C     118.48  3.000
 0FG  CA1   N1    C     123.60  3.000
 0FG  HA1   CA1   CB1   108.83  3.000
 0FG  HA1   CA1   C1    110.28  3.000
 0FG  CB1   CA1   C1    108.73  3.000
 0FG  HA1   CA1   N1    107.21  3.000
 0FG  CB1   CA1   N1    111.27  3.000
 0FG  C1    CA1   N1    110.50  3.000
 0FG  N2    C1    O1    124.28  3.000
 0FG  N2    C1    CA1   114.60  3.000
 0FG  O1    C1    CA1   121.04  3.000
 0FG  HB31  CB1   HB21  106.85  3.000
 0FG  HB31  CB1   CG1   110.66  3.000
 0FG  HB21  CB1   CG1   109.65  3.000
 0FG  HB31  CB1   CA1   108.27  3.000
 0FG  HB21  CB1   CA1   109.39  3.000
 0FG  CG1   CB1   CA1   111.88  3.000
 0FG  CD21  CG1   CD11  118.55  3.000
 0FG  CD21  CG1   CB1   120.75  3.000
 0FG  CD11  CG1   CB1   120.69  3.000
 0FG  HD1   CD11  CE1   119.65  3.000
 0FG  HD1   CD11  CG1   119.47  3.000
 0FG  CE1   CD11  CG1   120.89  3.000
 0FG  HD2   CD21  CE2   119.43  3.000
 0FG  HD2   CD21  CG1   119.81  3.000
 0FG  CE2   CD21  CG1   120.76  3.000
 0FG  HE1   CE1   CZ    120.12  3.000
 0FG  HE1   CE1   CD11  119.81  3.000
 0FG  CZ    CE1   CD11  120.06  3.000
 0FG  HE2   CE2   CZ    120.07  3.000
 0FG  HE2   CE2   CD21  119.73  3.000
 0FG  CZ    CE2   CD21  120.20  3.000
 0FG  HZ    CZ    CE2   120.19  3.000
 0FG  HZ    CZ    CE1   120.28  3.000
 0FG  CE2   CZ    CE1   119.53  3.000
 0FG  C7    C11   C6    120.70  3.000
 0FG  C7    C11   C2    120.62  3.000
 0FG  C6    C11   C2    118.68  3.000
 0FG  H21   C2    C3    118.88  3.000
 0FG  H21   C2    C11   120.05  3.000
 0FG  C3    C2    C11   121.07  3.000
 0FG  H3    C3    C4    120.49  3.000
 0FG  H3    C3    C2    120.96  3.000
 0FG  C4    C3    C2    118.55  3.000
 0FG  F     C4    C5    119.05  3.000
 0FG  F     C4    C3    118.87  3.000
 0FG  C5    C4    C3    122.07  3.000
 0FG  H5    C5    C6    120.97  3.000
 0FG  H5    C5    C4    120.60  3.000
 0FG  C6    C5    C4    118.44  3.000
 0FG  H6    C6    C5    118.95  3.000
 0FG  H6    C6    C11   119.85  3.000
 0FG  C5    C6    C11   121.20  3.000
 0FG  H2A   C7    H11   106.85  3.000
 0FG  H2A   C7    N2    107.92  3.000
 0FG  H11   C7    N2    110.47  3.000
 0FG  H2A   C7    C11   110.30  3.000
 0FG  H11   C7    C11   109.92  3.000
 0FG  N2    C7    C11   111.26  3.000
 0FG  HN2   N2    C7    117.16  3.000
 0FG  HN2   N2    C1    118.51  3.000
 0FG  C7    N2    C1    124.22  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
 0FG  CONST_01  CZ    CE1   CD11  CG1      0.00   0.0  0
 0FG  CONST_02  CZ    CE2   CD21  CG1      0.00   0.0  0
 0FG  CONST_03  CE2   CD21  CG1   CD11     0.00   0.0  0
 0FG  CONST_04  CE2   CZ    CE1   CD11     0.00   0.0  0
 0FG  CONST_05  CE1   CD11  CG1   CD21     0.00   0.0  0
 0FG  CONST_06  CE1   CZ    CE2   CD21     0.00   0.0  0
 0FG  CONST_07  C4    C3    C2    C11      0.00   0.0  0
 0FG  CONST_08  C4    C5    C6    C11      0.00   0.0  0
 0FG  CONST_09  C5    C6    C11   C2       0.00   0.0  0
 0FG  CONST_10  C5    C4    C3    C2       0.00   0.0  0
 0FG  CONST_11  C6    C11   C2    C3       0.00   0.0  0
 0FG  CONST_12  C6    C5    C4    C3       0.00   0.0  0
 0FG  CONST_13  CE1   CD11  CG1   CB1    180.00   0.0  0
 0FG  CONST_14  CE2   CD21  CG1   CB1    180.00   0.0  0
 0FG  CONST_15  F     C4    C3    C2     180.00   0.0  0
 0FG  CONST_16  C7    C11   C2    C3     180.00   0.0  0
 0FG  CONST_17  C7    C11   C6    C5     180.00   0.0  0
 0FG  CONST_18  F     C4    C5    C6     180.00   0.0  0
 0FG  CONST_19  HE1   CE1   CD11  CG1    180.00   0.0  0
 0FG  CONST_20  HE2   CE2   CD21  CG1    180.00   0.0  0
 0FG  CONST_21  HD2   CD21  CG1   CD11   180.00   0.0  0
 0FG  CONST_22  HZ    CZ    CE1   CD11   180.00   0.0  0
 0FG  CONST_23  HD1   CD11  CG1   CD21   180.00   0.0  0
 0FG  CONST_24  H3    C3    C2    C11    180.00   0.0  0
 0FG  CONST_25  H5    C5    C6    C11    180.00   0.0  0
 0FG  CONST_26  H6    C6    C11   C2     180.00   0.0  0
 0FG  CONST_27  H21   C2    C3    C4     180.00   0.0  0
 0FG  CONST_28  CA1   N1    C     CA     180.00   0.0  0
 0FG  CONST_29  CA1   N1    C     O        0.00   0.0  0
 0FG  CONST_30  C7    N2    C1    CA1    180.00   0.0  0
 0FG  CONST_31  C7    N2    C1    O1       0.00   0.0  0
 0FG  CONST_32  H1    N1    C     CA       0.00   0.0  0
 0FG  CONST_33  HN2   N2    C1    CA1      0.00   0.0  0
 0FG  Var_01    CD11  CG1   CB1   CA1    114.16  30.0  2
 0FG  Var_02    N2    C7    C11   C2      55.04  30.0  2
 0FG  Var_03    C11   C7    N2    C1    -138.61  30.0  1
 0FG  Var_04    CD1   CG    CB    CA      60.01  30.0  3
 0FG  Var_05    HD11  CD1   CG    CB     178.27  30.0  3
 0FG  Var_06    HD21  CD2   CG    CB      57.34  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
 0FG  chir_01  CA   N   CB  C    positiv
 0FG  chir_02  CA1  N1  C1  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
 0FG  plan-1  CB1   0.020
 0FG  plan-1  CG1   0.020
 0FG  plan-1  CD11  0.020
 0FG  plan-1  CD21  0.020
 0FG  plan-1  CE1   0.020
 0FG  plan-1  CE2   0.020
 0FG  plan-1  CZ    0.020
 0FG  plan-1  HD1   0.020
 0FG  plan-1  HD2   0.020
 0FG  plan-1  HE1   0.020
 0FG  plan-1  HE2   0.020
 0FG  plan-1  HZ    0.020
 0FG  plan-2  C11   0.020
 0FG  plan-2  C2    0.020
 0FG  plan-2  C3    0.020
 0FG  plan-2  C4    0.020
 0FG  plan-2  C5    0.020
 0FG  plan-2  C6    0.020
 0FG  plan-2  C7    0.020
 0FG  plan-2  F     0.020
 0FG  plan-2  H21   0.020
 0FG  plan-2  H3    0.020
 0FG  plan-2  H5    0.020
 0FG  plan-2  H6    0.020
 0FG  plan-3  CA    0.020
 0FG  plan-3  C     0.020
 0FG  plan-3  O     0.020
 0FG  plan-3  N1    0.020
 0FG  plan-3  CA1   0.020
 0FG  plan-3  H1    0.020
 0FG  plan-4  CA1   0.020
 0FG  plan-4  C1    0.020
 0FG  plan-4  O1    0.020
 0FG  plan-4  C7    0.020
 0FG  plan-4  N2    0.020
 0FG  plan-4  HN2   0.020

