# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:24:44 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: trifluoro-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCSC(F)(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
 MF3  MF3  'trifluoro-L-methionine   '  L-peptide  19  12  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_MF3
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
 MF3  N    N  NH2    0  -0.793  20.3354  -15.2807   9.7276
 MF3  CA   C  CH1    0  -0.203  20.5456  -14.1156   8.8887
 MF3  C    C  C      0   0.404  19.4562  -14.0181   7.7882
 MF3  O    O  O      0  -0.595  18.8263  -15.0578   7.5185
 MF3  CB   C  CH2    0  -0.441  21.9190  -14.0450   8.1939
 MF3  CG   C  CH2    0  -0.579  23.0708  -14.0181   9.1893
 MF3  SD   S  S2     0  -0.037  24.6200  -13.8146   8.2492
 MF3  CE   C  CT     0   0.837  25.8309  -14.0821   9.5349
 MF3  OXT  O  OC    -1  -0.611  19.3376  -12.9029   7.2432
 MF3  FZ1  F  F      0  -0.294  25.7166  -13.2277  10.5547
 MF3  FZ2  F  F      0  -0.294  27.0415  -13.9217   8.9987
 MF3  FZ3  F  F      0  -0.294  25.7818  -15.3084  10.0633
 MF3  H    H  HNH2   0   0.334  21.1107  -15.4243  10.3621
 MF3  H2   H  HNH2   0   0.328  20.2685  -16.1044   9.1435
 MF3  HA   H  HCH1   0   0.209  20.4591  -13.2248   9.5222
 MF3  HB2  H  HCH2   0   0.234  22.0342  -14.9021   7.5227
 MF3  HB3  H  HCH2   0   0.236  21.9493  -13.1435   7.5779
 MF3  HG2  H  HCH2   0   0.283  22.9585  -13.1851   9.8835
 MF3  HG3  H  HCH2   0   0.276  23.1246  -14.9494   9.7523

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
 MF3  N   CA   single  1.458  0.019  1.458
 MF3  N   H    single  0.860  0.020  0.860
 MF3  N   H2   single  0.890  0.020  1.040
 MF3  CA  C    single  1.525  0.021  1.525
 MF3  CA  CB   single  1.521  0.033  1.521
 MF3  CA  HA   single  0.970  0.020  0.970
 MF3  C   O    deloc   1.231  0.020  1.231
 MF3  C   OXT  deloc   1.247  0.020  1.247
 MF3  CB  CG   single  1.523  0.020  1.523
 MF3  CB  HB2  single  0.970  0.020  1.090
 MF3  CB  HB3  single  0.970  0.020  1.090
 MF3  CG  SD   single  1.824  0.020  1.824
 MF3  CG  HG2  single  0.970  0.020  1.090
 MF3  CG  HG3  single  0.970  0.020  1.090
 MF3  SD  CE   single  1.786  0.020  1.786
 MF3  CE  FZ1  single  1.335  0.020  1.335
 MF3  CE  FZ2  single  1.334  0.020  1.334
 MF3  CE  FZ3  single  1.336  0.020  1.336

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
 MF3  H2   N   H    107.28  3.000
 MF3  H2   N   CA   109.23  3.000
 MF3  H    N   CA   114.00  3.000
 MF3  HA   CA  CB   109.00  3.000
 MF3  HA   CA  C    110.00  3.000
 MF3  CB   CA  C    110.50  1.500
 MF3  HA   CA  N    110.00  3.000
 MF3  CB   CA  N    110.40  1.500
 MF3  C    CA  N    111.00  2.800
 MF3  OXT  C   O    127.16  3.000
 MF3  OXT  C   CA   120.80  1.700
 MF3  O    C   CA   120.80  1.700
 MF3  HB3  CB  HB2  107.30  3.000
 MF3  HB3  CB  CG   109.46  3.000
 MF3  HB2  CB  CG   109.58  3.000
 MF3  HB3  CB  CA   108.48  3.000
 MF3  HB2  CB  CA   109.54  3.000
 MF3  CG   CB  CA   112.35  3.000
 MF3  HG3  CG  HG2  109.22  3.000
 MF3  HG3  CG  SD   108.65  3.000
 MF3  HG2  CG  SD   109.30  3.000
 MF3  HG3  CG  CB   111.11  3.000
 MF3  HG2  CG  CB   110.61  3.000
 MF3  SD   CG  CB   107.91  3.000
 MF3  CE   SD  CG   100.84  3.000
 MF3  FZ3  CE  FZ2  107.62  3.000
 MF3  FZ3  CE  FZ1  106.39  3.000
 MF3  FZ2  CE  FZ1  107.93  3.000
 MF3  FZ3  CE  SD   113.40  3.000
 MF3  FZ2  CE  SD   107.93  3.000
 MF3  FZ1  CE  SD   113.32  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
 MF3  Var_01  SD   CG  CB  CA  -176.02  30.0  3
 MF3  Var_02  FZ1  CE  SD  CG   -58.63  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
 MF3  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
 MF3  plan-1  CA   0.020
 MF3  plan-1  C    0.020
 MF3  plan-1  O    0.020
 MF3  plan-1  OXT  0.020

