# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:28:22 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: 2-fluoroacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CF
#
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
 FTM  FTM  '2-fluoroacetamide        '  ligand  9  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FTM
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
 FTM  F   F  F     0  -0.362  -1.8116   0.0043  -0.0580
 FTM  C2  C  CH2   0  -0.114  -0.6766  -0.7717   0.0027
 FTM  C1  C  C     0   0.438   0.5508   0.1249  -0.0028
 FTM  O   O  O     0  -0.479   0.4621   1.3389   0.0208
 FTM  N   N  NH2   0  -0.799   1.7063  -0.5506  -0.0274
 FTM  H1  H  HCH2  0   0.249  -0.6992  -1.3704   0.9166
 FTM  H2  H  HCH2  0   0.247  -0.6595  -1.4503  -0.8529
 FTM  H3  H  HNH2  0   0.412   1.7419  -1.5559  -0.0525
 FTM  H4  H  HNH2  0   0.409   2.5858  -0.0602  -0.0143

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
 FTM  O   C1  double  1.217  0.020  1.217
 FTM  C2  F   single  1.376  0.020  1.376
 FTM  C2  C1  single  1.520  0.020  1.520
 FTM  C1  N   single  1.339  0.020  1.339
 FTM  C2  H1  single  0.970  0.020  1.090
 FTM  C2  H2  single  0.970  0.020  1.090
 FTM  N   H3  single  0.860  0.020  1.020
 FTM  N   H4  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
 FTM  H2  C2  H1  108.36  3.000
 FTM  H2  C2  C1  110.55  3.000
 FTM  H1  C2  C1  110.05  3.000
 FTM  H2  C2  F   109.19  3.000
 FTM  H1  C2  F   109.19  3.000
 FTM  C1  C2  F   109.46  3.000
 FTM  N   C1  O   124.50  3.000
 FTM  N   C1  C2  113.54  3.000
 FTM  O   C1  C2  121.95  3.000
 FTM  H4  N   H3  117.13  3.000
 FTM  H4  N   C1  120.52  3.000
 FTM  H3  N   C1  122.35  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
 FTM  CONST_01  H3  N   C1  C2    0.00   0.0  0
 FTM  CONST_02  H4  N   C1  C2  180.00   0.0  0
 FTM  Var_01    O   C1  C2  F     4.19  30.0  3

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
 FTM  plan-1  C2  0.020
 FTM  plan-1  C1  0.020
 FTM  plan-1  O   0.020
 FTM  plan-1  N   0.020
 FTM  plan-1  H3  0.020
 FTM  plan-1  H4  0.020

