# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 11:52:54 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (4S)-4-amino-5-cyclohexyl-2,2-difluoro-3,3-dihydroxypentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O
#
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
 CHF  CHF  '(4S)-4-amino-5-cyclohexyl-2,2-difluoro-3,3-dihydroxypentanoic acid'  peptide  36  18  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHF
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
 CHF  N     N  NH2    0  -0.833   0.1288   1.8292  -0.1423
 CHF  CA    C  CH1    0  -0.209   0.0229   0.3720  -0.1098
 CHF  CB    C  CH2    0  -0.396   0.8260  -0.2413  -1.2570
 CHF  CG    C  CH1    0  -0.256   0.3895   0.1829  -2.6622
 CHF  CD1   C  CH2    0  -0.408   1.2515  -0.5339  -3.7033
 CHF  CD2   C  CH2    0  -0.422  -1.0926  -0.0822  -2.9310
 CHF  CE1   C  CH2    0  -0.432   0.8602  -0.1639  -5.1297
 CHF  CE2   C  CH2    0  -0.428  -1.4892   0.2807  -4.3594
 CHF  CZ    C  CH2    0  -0.429  -0.6185  -0.4363  -5.3849
 CHF  CH    C  CT     0   0.427   0.5832  -0.0931   1.2860
 CHF  OH1   O  OH1    0  -0.665   1.1459  -1.3682   1.2476
 CHF  OH2   O  OH1    0  -0.680   1.5976   0.7630   1.6565
 CHF  CM    C  CT     0   0.615  -0.5143  -0.0796   2.3775
 CHF  F1    F  F      0  -0.356  -1.1763   1.1131   2.3308
 CHF  F2    F  F      0  -0.366  -1.4584  -1.0246   2.0478
 CHF  C     C  C      0   0.314   0.0103  -0.3472   3.8113
 CHF  O     O  O      0  -0.586   0.1997   0.6552   4.5124
 CHF  OXT   O  OC    -1  -0.593   0.1899  -1.5425   4.0861
 CHF  H     H  HNH2   0   0.368  -0.7034   2.2751   0.2176
 CHF  H2    H  HNH2   0   0.372   0.2609   2.1730  -1.0827
 CHF  HA    H  HCH1   0   0.243  -1.0151   0.0385  -0.2103
 CHF  HB2   H  HCH2   0   0.225   1.8872  -0.0018  -1.1314
 CHF  HB3   H  HCH2   0   0.226   0.7471  -1.3288  -1.1985
 CHF  HG    H  HCH1   0   0.205   0.5679   1.2599  -2.7941
 CHF  HD12  H  HCH2   0   0.225   2.3071  -0.3040  -3.5306
 CHF  HD13  H  HCH2   0   0.205   1.1458  -1.6174  -3.5672
 CHF  HD23  H  HCH2   0   0.207  -1.3028  -1.1433  -2.7489
 CHF  HD22  H  HCH2   0   0.230  -1.7146   0.4806  -2.2301
 CHF  HE12  H  HCH2   0   0.208   1.0682   0.8982  -5.2990
 CHF  HE13  H  HCH2   0   0.225   1.4771  -0.7162  -5.8430
 CHF  HE23  H  HCH2   0   0.208  -1.3909   1.3636  -4.4951
 CHF  HE22  H  HCH2   0   0.225  -2.5436   0.0451  -4.5237
 CHF  HZ2   H  HCH2   0   0.225  -0.8929  -0.1276  -6.3967
 CHF  HZ3   H  HCH2   0   0.207  -0.8035  -1.5147  -5.3276
 CHF  HH1   H  HOH1   0   0.450   0.4536  -2.0371   1.2132
 CHF  HH2   H  HOH1   0   0.451   1.4276   1.5666   1.1126

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
 CHF  N    CA    single  1.458  0.019  1.458
 CHF  N    H     single  0.860  0.020  0.860
 CHF  N    H2    single  0.890  0.020  1.040
 CHF  CA   CB    single  1.521  0.033  1.521
 CHF  CA   CH    single  1.574  0.020  1.574
 CHF  CA   HA    single  0.970  0.020  0.970
 CHF  CB   CG    single  1.531  0.020  1.531
 CHF  CB   HB2   single  0.970  0.020  1.090
 CHF  CB   HB3   single  0.970  0.020  1.090
 CHF  CG   CD1   single  1.530  0.020  1.530
 CHF  CG   CD2   single  1.529  0.020  1.529
 CHF  CG   HG    single  0.970  0.020  1.090
 CHF  CD1  CE1   single  1.525  0.020  1.525
 CHF  CD1  HD12  single  0.970  0.020  1.090
 CHF  CD1  HD13  single  0.970  0.020  1.090
 CHF  CD2  CE2   single  1.526  0.020  1.526
 CHF  CD2  HD23  single  0.970  0.020  1.090
 CHF  CD2  HD22  single  0.970  0.020  1.090
 CHF  CE1  CZ    single  1.525  0.020  1.525
 CHF  CE1  HE12  single  0.970  0.020  1.090
 CHF  CE1  HE13  single  0.970  0.020  1.090
 CHF  CE2  CZ    single  1.524  0.020  1.524
 CHF  CE2  HE23  single  0.970  0.020  1.090
 CHF  CE2  HE22  single  0.970  0.020  1.090
 CHF  CZ   HZ2   single  0.970  0.020  1.090
 CHF  CZ   HZ3   single  0.970  0.020  1.090
 CHF  CH   OH1   single  1.394  0.020  1.394
 CHF  CH   OH2   single  1.378  0.020  1.378
 CHF  CH   CM    single  1.548  0.020  1.548
 CHF  OH1  HH1   single  0.850  0.020  0.980
 CHF  OH2  HH2   single  0.850  0.020  0.980
 CHF  CM   F1    single  1.365  0.020  1.365
 CHF  CM   F2    single  1.376  0.020  1.376
 CHF  CM   C     single  1.550  0.020  1.550
 CHF  C    O     deloc   1.231  0.020  1.231
 CHF  C    OXT   deloc   1.240  0.020  1.240

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
 CHF  H2    N    H     106.81  3.000
 CHF  H2    N    CA    111.69  3.000
 CHF  H     N    CA    114.00  3.000
 CHF  HA    CA   CH    109.20  3.000
 CHF  HA    CA   CB    109.00  3.000
 CHF  CH    CA   CB    111.09  3.000
 CHF  HA    CA   N     110.00  3.000
 CHF  CH    CA   N     106.77  3.000
 CHF  CB    CA   N     110.40  1.500
 CHF  HB3   CB   HB2   106.37  3.000
 CHF  HB3   CB   CG    107.72  3.000
 CHF  HB2   CB   CG    108.71  3.000
 CHF  HB3   CB   CA    108.75  3.000
 CHF  HB2   CB   CA    109.59  3.000
 CHF  CG    CB   CA    115.32  3.000
 CHF  HG    CG   CD2   107.81  3.000
 CHF  HG    CG   CD1   106.61  3.000
 CHF  CD2   CG   CD1   110.19  3.000
 CHF  HG    CG   CB    109.58  3.000
 CHF  CD2   CG   CB    112.92  3.000
 CHF  CD1   CG   CB    109.51  3.000
 CHF  HD13  CD1  HD12  106.32  3.000
 CHF  HD13  CD1  CE1   109.33  3.000
 CHF  HD12  CD1  CE1   110.14  3.000
 CHF  HD13  CD1  CG    108.90  3.000
 CHF  HD12  CD1  CG    109.73  3.000
 CHF  CE1   CD1  CG    112.23  3.000
 CHF  HD22  CD2  HD23  106.42  3.000
 CHF  HD22  CD2  CE2   109.26  3.000
 CHF  HD23  CD2  CE2   109.61  3.000
 CHF  HD22  CD2  CG    110.45  3.000
 CHF  HD23  CD2  CG    108.91  3.000
 CHF  CE2   CD2  CG    112.03  3.000
 CHF  HE13  CE1  HE12  106.38  3.000
 CHF  HE13  CE1  CZ    110.35  3.000
 CHF  HE12  CE1  CZ    109.35  3.000
 CHF  HE13  CE1  CD1   110.06  3.000
 CHF  HE12  CE1  CD1   109.34  3.000
 CHF  CZ    CE1  CD1   111.23  3.000
 CHF  HE22  CE2  HE23  106.32  3.000
 CHF  HE22  CE2  CZ    110.40  3.000
 CHF  HE23  CE2  CZ    109.28  3.000
 CHF  HE22  CE2  CD2   109.88  3.000
 CHF  HE23  CE2  CD2   109.12  3.000
 CHF  CZ    CE2  CD2   111.68  3.000
 CHF  HZ3   CZ   HZ2   106.50  3.000
 CHF  HZ3   CZ   CE2   109.35  3.000
 CHF  HZ2   CZ   CE2   110.28  3.000
 CHF  HZ3   CZ   CE1   109.31  3.000
 CHF  HZ2   CZ   CE1   110.36  3.000
 CHF  CE2   CZ   CE1   110.93  3.000
 CHF  CM    CH   OH2   109.08  3.000
 CHF  CM    CH   OH1   108.27  3.000
 CHF  OH2   CH   OH1   106.17  3.000
 CHF  CM    CH   CA    111.73  3.000
 CHF  OH2   CH   CA    108.47  3.000
 CHF  OH1   CH   CA    112.91  3.000
 CHF  HH1   OH1  CH    110.25  3.000
 CHF  HH2   OH2  CH    103.37  3.000
 CHF  C     CM   F2    109.59  3.000
 CHF  C     CM   F1    110.28  3.000
 CHF  F2    CM   F1    105.02  3.000
 CHF  C     CM   CH    114.25  3.000
 CHF  F2    CM   CH    108.15  3.000
 CHF  F1    CM   CH    109.10  3.000
 CHF  OXT   C    O     129.28  3.000
 CHF  OXT   C    CM    114.87  3.000
 CHF  O     C    CM    115.84  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
 CHF  Var_01  CZ   CE1  CD1  CG   -55.74  30.0  1
 CHF  Var_02  CZ   CE2  CD2  CG    55.14  30.0  1
 CHF  Var_03  CE1  CZ   CE2  CD2  -54.98  30.0  1
 CHF  Var_04  F1   CM   CH   CA   -48.44  30.0  3
 CHF  Var_05  O    C    CM   CH    98.33  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
 CHF  chir_01  CA  N   CB   CH   negativ
 CHF  chir_02  CG  CB  CD1  CD2  negativ

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
 CHF  plan-1  CM   0.020
 CHF  plan-1  C    0.020
 CHF  plan-1  O    0.020
 CHF  plan-1  OXT  0.020

