# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:48:38 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: difluoro-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCSC(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
 2FM  2FM  'difluoro-L-methionine    '  L-peptide  19  11  .  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_2FM
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
 2FM  OXT  O  OC     0  -0.601  15.5420  10.3026  21.6974
 2FM  C    C  C      0   0.403  15.0622  11.1216  20.8891
 2FM  O    O  O     -1  -0.609  15.1678  12.3633  20.9227
 2FM  CA   C  CH1    0  -0.196  14.1835  10.5402  19.7532
 2FM  N    N  NH2    0  -0.795  14.6154   9.1965  19.4112
 2FM  CB   C  CH2    0  -0.438  12.7152  10.6599  20.2048
 2FM  CG   C  CH2    0  -0.569  11.7322  10.2283  19.1266
 2FM  SD   S  S2     0  -0.033  10.0413  10.4738  19.7651
 2FM  CE   C  CH1    0   0.386   9.0582   9.8924  18.3928
 2FM  FZ1  F  F      0  -0.332   9.3187   8.5925  18.0997
 2FM  FZ2  F  F      0  -0.333   9.3217  10.5872  17.2564
 2FM  HA   H  HCH1   0   0.204  14.3054  11.1722  18.8665
 2FM  HN1  H  HNH2   0   0.327  14.6213   8.6331  20.2520
 2FM  HN2  H  HNH2   0   0.334  13.9730   8.7578  18.7634
 2FM  HB1  H  HCH2   0   0.233  12.5168  11.6996  20.4774
 2FM  HB2  H  HCH2   0   0.229  12.5657  10.0558  21.1054
 2FM  HG1  H  HCH2   0   0.268  11.8594   9.1761  18.8729
 2FM  HG2  H  HCH2   0   0.275  11.8673  10.8272  18.2256
 2FM  HE   H  HCH1   0   0.248   8.0018   9.9989  18.6443

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
 2FM  OXT  C    deloc   1.247  0.020  1.247
 2FM  C    O    deloc   1.231  0.020  1.231
 2FM  C    CA   single  1.525  0.021  1.525
 2FM  CA   N    single  1.458  0.019  1.458
 2FM  CA   CB   single  1.530  0.020  1.530
 2FM  CA   HA   single  0.970  0.020  0.970
 2FM  N    HN1  single  0.890  0.020  1.040
 2FM  N    HN2  single  0.890  0.020  1.040
 2FM  CB   CG   single  1.521  0.020  1.521
 2FM  CB   HB1  single  0.970  0.020  1.090
 2FM  CB   HB2  single  0.970  0.020  1.090
 2FM  CG   SD   single  1.824  0.020  1.824
 2FM  CG   HG1  single  0.970  0.020  1.090
 2FM  CG   HG2  single  0.970  0.020  1.090
 2FM  SD   CE   single  1.785  0.020  1.785
 2FM  CE   FZ1  single  1.358  0.020  1.358
 2FM  CE   FZ2  single  1.358  0.020  1.358
 2FM  CE   HE   single  0.970  0.020  1.090

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
 2FM  CA   C   O    120.80  1.700
 2FM  CA   C   OXT  116.56  3.000
 2FM  O    C   OXT  127.17  3.000
 2FM  HA   CA  CB   109.00  3.000
 2FM  HA   CA  N    110.00  3.000
 2FM  CB   CA  N    110.50  1.700
 2FM  HA   CA  C    110.00  3.000
 2FM  CB   CA  C    110.10  1.900
 2FM  N    CA  C    111.00  2.800
 2FM  HN2  N   HN1  107.10  3.000
 2FM  HN2  N   CA   111.28  3.000
 2FM  HN1  N   CA   108.73  3.000
 2FM  HB2  CB  HB1  107.15  3.000
 2FM  HB2  CB  CG   109.77  3.000
 2FM  HB1  CB  CG   109.22  3.000
 2FM  HB2  CB  CA   109.17  3.000
 2FM  HB1  CB  CA   108.66  3.000
 2FM  CG   CB  CA   112.71  3.000
 2FM  HG2  CG  HG1  108.88  3.000
 2FM  HG2  CG  SD   109.28  3.000
 2FM  HG1  CG  SD   108.64  3.000
 2FM  HG2  CG  CB   110.47  3.000
 2FM  HG1  CG  CB   111.31  3.000
 2FM  SD   CG  CB   108.22  3.000
 2FM  CE   SD  CG   101.39  3.000
 2FM  HE   CE  FZ2  109.32  3.000
 2FM  HE   CE  FZ1  109.20  3.000
 2FM  FZ2  CE  FZ1  105.78  3.000
 2FM  HE   CE  SD   108.92  3.000
 2FM  FZ2  CE  SD   111.70  3.000
 2FM  FZ1  CE  SD   111.84  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
 2FM  Var_01  SD   CG  CB  CA  -178.02  30.0  3
 2FM  Var_02  FZ1  CE  SD  CG    59.94  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
 2FM  chir_01  CA  C  N  CB  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
 2FM  plan-1  OXT  0.020
 2FM  plan-1  C    0.020
 2FM  plan-1  O    0.020
 2FM  plan-1  CA   0.020

