# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 02:29:39 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: S-{2-[(4-fluorophenyl)(1-methylethyl)amino]-2-oxoethyl}-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C(=O)CSC[C@H](N)C(O)=O)c1ccc(F)cc1
#
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
 FOE  FOE  S-{2-[(4-fluorophenyl)(1-methylethyl)amino]-2-oxoethyl}-L-cysteine  L-peptide  39  21  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FOE
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
 FOE  N     N  NH2    0  -0.792  17.5370  28.2611  22.9932
 FOE  CA    C  CH1    0  -0.179  17.1205  29.3148  22.0735
 FOE  C     C  C      0   0.411  17.9477  30.5856  22.3834
 FOE  O     O  O      0  -0.607  17.7823  31.0613  23.5258
 FOE  CB    C  CH2    0  -0.579  15.6242  29.5975  22.1915
 FOE  SG    S  S2     0  -0.012  14.9898  30.9194  21.1193
 FOE  C1    C  CH2    0  -0.714  14.9389  30.0962  19.4914
 FOE  C2    C  C      0   0.554  16.0855  30.5269  18.5998
 FOE  O3    O  O      0  -0.479  17.0636  29.8122  18.4474
 FOE  N4    N  NT     0  -0.529  15.9761  31.7380  17.9932
 FOE  C6    C  CH1    0  -0.108  17.0979  32.2285  17.1720
 FOE  C7    C  CH3    0  -0.654  18.1426  32.9370  18.0257
 FOE  C8    C  C1     0  -0.417  13.8002  34.3926  19.4176
 FOE  C9    C  C1     0  -0.216  14.8950  33.5678  19.2003
 FOE  C10   C  C      0   0.227  14.8578  32.5860  18.2161
 FOE  C11   C  C1     0  -0.226  13.7153  32.4482  17.4342
 FOE  C12   C  C1     0  -0.416  12.6101  33.2564  17.6455
 FOE  C13   C  C      0   0.536  12.6732  34.2147  18.6398
 FOE  F14   F  F      0  -0.311  11.6010  34.9897  18.8581
 FOE  OXT   O  OC    -1  -0.601  18.7107  31.0146  21.4969
 FOE  H     H  HNH2   0   0.336  16.9406  27.4490  22.8834
 FOE  H2    H  HNH2   0   0.329  17.3957  28.5898  23.9414
 FOE  HA    H  HCH1   0   0.209  17.3359  28.9802  21.0559
 FOE  HB2   H  HCH2   0   0.263  15.0401  28.6917  22.0088
 FOE  HB3   H  HCH2   0   0.264  15.3968  29.9335  23.2056
 FOE  H11A  H  HCH2   0   0.306  15.0098  29.0209  19.6496
 FOE  H12A  H  HCH2   0   0.306  13.9665  30.3015  19.0472
 FOE  H51   H  HCH3   0   0.245  17.4686  33.3484  15.3910
 FOE  H52   H  HCH3   0   0.240  15.8700  32.6102  15.4157
 FOE  H53   H  HCH3   0   0.229  16.1980  34.0550  16.3810
 FOE  H6    H  HCH1   0   0.252  17.5556  31.3414  16.7346
 FOE  H71   H  HCH3   0   0.232  19.0187  33.1751  17.4210
 FOE  H72   H  HCH3   0   0.222  17.7578  33.8747  18.4305
 FOE  H73   H  HCH3   0   0.234  18.4705  32.3138  18.8577
 FOE  H11   H  H      0   0.277  13.6838  31.6921  16.6602
 FOE  H12   H  H      0   0.283  11.7153  33.1417  17.0481
 FOE  H8    H  H      0   0.283  13.8242  35.1513  20.1887
 FOE  C5    C  CH3    0  -0.674  16.6181  33.1114  16.0306
 FOE  H9    H  H      0   0.275  15.7775  33.6807  19.8145

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
 FOE  N    CA    single    1.458  0.019  1.458
 FOE  N    H     single    0.860  0.020  0.860
 FOE  N    H2    single    0.890  0.020  1.040
 FOE  CA   C     single    1.525  0.021  1.525
 FOE  CA   CB    single    1.530  0.020  1.530
 FOE  CA   HA    single    0.970  0.020  0.970
 FOE  C    O     deloc     1.231  0.020  1.231
 FOE  C    OXT   deloc     1.246  0.020  1.246
 FOE  CB   SG    single    1.816  0.020  1.816
 FOE  CB   HB2   single    0.970  0.020  1.090
 FOE  CB   HB3   single    0.970  0.020  1.090
 FOE  SG   C1    single    1.825  0.020  1.825
 FOE  C1   C2    single    1.515  0.020  1.515
 FOE  C1   H11A  single    0.970  0.020  1.090
 FOE  C1   H12A  single    0.970  0.020  1.090
 FOE  C2   O3    double    1.221  0.020  1.221
 FOE  C2   N4    single    1.359  0.020  1.359
 FOE  N4   C6    single    1.474  0.020  1.474
 FOE  N4   C10   single    1.421  0.020  1.421
 FOE  C5   C6    single    1.521  0.020  1.521
 FOE  C5   H51   single    0.970  0.020  1.090
 FOE  C5   H52   single    0.970  0.020  1.090
 FOE  C5   H53   single    0.970  0.020  1.090
 FOE  C6   C7    single    1.524  0.020  1.524
 FOE  C6   H6    single    0.970  0.020  1.090
 FOE  C7   H71   single    0.970  0.020  1.090
 FOE  C7   H72   single    0.970  0.020  1.090
 FOE  C7   H73   single    0.970  0.020  1.090
 FOE  C8   C9    aromatic  1.388  0.020  1.388
 FOE  C8   C13   aromatic  1.381  0.020  1.381
 FOE  C8   H8    single    0.930  0.020  1.080
 FOE  C9   C10   aromatic  1.391  0.020  1.391
 FOE  C9   H9    single    0.930  0.020  1.080
 FOE  C10  C11   aromatic  1.391  0.020  1.391
 FOE  C11  C12   aromatic  1.385  0.020  1.385
 FOE  C11  H11   single    0.930  0.020  1.080
 FOE  C12  C13   aromatic  1.382  0.020  1.382
 FOE  C12  H12   single    0.930  0.020  1.080
 FOE  C13  F14   single    1.341  0.020  1.341

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
 FOE  H2    N    H     106.21  3.000
 FOE  H2    N    CA    108.41  3.000
 FOE  H     N    CA    114.00  3.000
 FOE  HA    CA   CB    109.00  3.000
 FOE  HA    CA   C     109.00  3.000
 FOE  CB    CA   C     110.10  1.900
 FOE  HA    CA   N     110.00  3.000
 FOE  CB    CA   N     110.50  1.700
 FOE  C     CA   N     111.00  2.800
 FOE  OXT   C    O     126.94  3.000
 FOE  OXT   C    CA    117.88  3.000
 FOE  O     C    CA    120.80  1.700
 FOE  HB3   CB   HB2   107.39  3.000
 FOE  HB3   CB   SG    104.56  3.000
 FOE  HB2   CB   SG    108.52  3.000
 FOE  HB3   CB   CA    109.43  3.000
 FOE  HB2   CB   CA    110.93  3.000
 FOE  SG    CB   CA    115.54  3.000
 FOE  C1    SG   CB    102.01  3.000
 FOE  H12A  C1   H11A  107.67  3.000
 FOE  H12A  C1   C2    112.48  3.000
 FOE  H11A  C1   C2    108.47  3.000
 FOE  H12A  C1   SG    107.69  3.000
 FOE  H11A  C1   SG    108.30  3.000
 FOE  C2    C1   SG    112.07  3.000
 FOE  N4    C2   O3    122.04  3.000
 FOE  N4    C2   C1    117.07  3.000
 FOE  O3    C2   C1    120.89  3.000
 FOE  C10   N4   C6    119.19  3.000
 FOE  C10   N4   C2    121.68  3.000
 FOE  C6    N4   C2    118.94  3.000
 FOE  H6    C6   C7    108.39  3.000
 FOE  H6    C6   C5    107.69  3.000
 FOE  C7    C6   C5    111.52  3.000
 FOE  H6    C6   N4    105.80  3.000
 FOE  C7    C6   N4    111.36  3.000
 FOE  C5    C6   N4    111.79  3.000
 FOE  H73   C7   H72   108.31  3.000
 FOE  H73   C7   H71   107.84  3.000
 FOE  H72   C7   H71   107.53  3.000
 FOE  H73   C7   C6    111.59  3.000
 FOE  H72   C7   C6    111.45  3.000
 FOE  H71   C7   C6    109.97  3.000
 FOE  H8    C8   C13   120.65  3.000
 FOE  H8    C8   C9    120.72  3.000
 FOE  C13   C8   C9    118.63  3.000
 FOE  H9    C9   C10   119.85  3.000
 FOE  H9    C9   C8    119.53  3.000
 FOE  C10   C9   C8    120.61  3.000
 FOE  C11   C10  C9    119.32  3.000
 FOE  C11   C10  N4    119.93  3.000
 FOE  C9    C10  N4    120.74  3.000
 FOE  H11   C11  C12   119.56  3.000
 FOE  H11   C11  C10   119.66  3.000
 FOE  C12   C11  C10   120.77  3.000
 FOE  H12   C12  C13   120.56  3.000
 FOE  H12   C12  C11   120.90  3.000
 FOE  C13   C12  C11   118.54  3.000
 FOE  F14   C13  C12   118.77  3.000
 FOE  F14   C13  C8    119.11  3.000
 FOE  C12   C13  C8    122.12  3.000
 FOE  H53   C5   H52   108.34  3.000
 FOE  H53   C5   H51   107.51  3.000
 FOE  H52   C5   H51   107.72  3.000
 FOE  H53   C5   C6    112.50  3.000
 FOE  H52   C5   C6    111.90  3.000
 FOE  H51   C5   C6    108.69  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
 FOE  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 FOE  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 FOE  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 FOE  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 FOE  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 FOE  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 FOE  CONST_07  C8   C9   C10  N4    180.00   0.0  0
 FOE  CONST_08  C12  C11  C10  N4    180.00   0.0  0
 FOE  CONST_09  F14  C13  C8   C9    180.00   0.0  0
 FOE  CONST_10  F14  C13  C12  C11   180.00   0.0  0
 FOE  CONST_11  H12  C12  C13  C8    180.00   0.0  0
 FOE  CONST_12  H11  C11  C10  C9    180.00   0.0  0
 FOE  CONST_13  H8   C8   C9   C10   180.00   0.0  0
 FOE  CONST_14  H9   C9   C10  C11   180.00   0.0  0
 FOE  CONST_19  C10  N4   C2   C1      0.00   0.0  0
 FOE  CONST_20  C10  N4   C2   O3    180.00   0.0  0
 FOE  CONST_21  C6   N4   C2   C1    180.00   0.0  0
 FOE  CONST_22  C6   N4   C2   O3      0.00   0.0  0
 FOE  Var_01    C10  N4   C6   C5    -35.74  30.0  2
 FOE  Var_02    C2   C1   SG   CB   -103.51  30.0  3
 FOE  Var_03    O3   C2   C1   SG    101.62  30.0  3
 FOE  Var_04    HB2  CB   SG   C1    -49.37  30.0  1
 FOE  Var_05    H51  C5   C6   N4   -173.42  30.0  3
 FOE  Var_06    H71  C7   C6   N4    172.67  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
 FOE  chir_01  CA  N  C  CB  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
 FOE  plan-1  N4   0.020
 FOE  plan-1  C8   0.020
 FOE  plan-1  C9   0.020
 FOE  plan-1  C10  0.020
 FOE  plan-1  C11  0.020
 FOE  plan-1  C12  0.020
 FOE  plan-1  C13  0.020
 FOE  plan-1  F14  0.020
 FOE  plan-1  H11  0.020
 FOE  plan-1  H12  0.020
 FOE  plan-1  H8   0.020
 FOE  plan-1  H9   0.020
 FOE  plan-2  C1   0.020
 FOE  plan-2  C2   0.020
 FOE  plan-2  O3   0.020
 FOE  plan-2  N4   0.020
 FOE  plan-2  C6   0.020
 FOE  plan-2  C10  0.020
 FOE  plan-3  CA   0.020
 FOE  plan-3  C    0.020
 FOE  plan-3  O    0.020
 FOE  plan-3  OXT  0.020

