# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 19:25:59 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: 3,3,3-trifluoro-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(O)=O)C(F)(F)F
#
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
 FLA  FLA  3,3,3-trifluoro-D-alanine  L-peptide  12  9  .  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_FLA
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
 FLA  N    N  NH2    0  -0.820  32.4475  124.3828  23.5050
 FLA  CA   C  CH1    0  -0.422  33.4582  125.0013  22.6779
 FLA  C    C  C      0   0.418  34.6887  125.4771  23.5261
 FLA  O    O  O      0  -0.581  34.4847  125.5918  24.7462
 FLA  CB   C  CT     0   0.997  33.8706  124.0112  21.6057
 FLA  OXT  O  OC    -1  -0.582  35.7267  125.7276  22.8965
 FLA  F1   F  F      0  -0.314  34.5835  124.5578  20.6116
 FLA  F2   F  F      0  -0.326  32.8007  123.4477  21.0088
 FLA  F3   F  F      0  -0.319  34.5893  122.9905  22.1020
 FLA  H    H  HNH2   0   0.346  31.5215  124.6791  23.2325
 FLA  H2   H  HNH2   0   0.349  32.6071  124.7000  24.4532
 FLA  HA   H  HCH1   0   0.254  33.0909  125.8929  22.1483

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
 FLA  N   CA   single  1.458  0.019  1.458
 FLA  N   H    single  0.860  0.020  0.860
 FLA  N   H2   single  0.890  0.020  1.040
 FLA  CA  C    single  1.525  0.021  1.525
 FLA  CA  CB   single  1.521  0.033  1.521
 FLA  CA  HA   single  0.970  0.020  0.970
 FLA  C   O    deloc   1.231  0.020  1.231
 FLA  C   OXT  deloc   1.240  0.020  1.240
 FLA  CB  F1   single  1.340  0.020  1.340
 FLA  CB  F2   single  1.348  0.020  1.348
 FLA  CB  F3   single  1.343  0.020  1.343

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
 FLA  H2   N   H   107.79  3.000
 FLA  H2   N   CA  106.96  3.000
 FLA  H    N   CA  114.00  3.000
 FLA  HA   CA  CB  109.00  3.000
 FLA  HA   CA  C   109.00  3.000
 FLA  CB   CA  C   110.50  1.500
 FLA  HA   CA  N   110.00  3.000
 FLA  CB   CA  N   110.40  1.500
 FLA  C    CA  N   111.00  2.800
 FLA  OXT  C   O   128.14  3.000
 FLA  OXT  C   CA  116.33  3.000
 FLA  O    C   CA  120.80  1.700
 FLA  F3   CB  F2  105.69  3.000
 FLA  F3   CB  F1  107.42  3.000
 FLA  F2   CB  F1  105.32  3.000
 FLA  F3   CB  CA  112.36  3.000
 FLA  F2   CB  CA  111.72  3.000
 FLA  F1   CB  CA  113.76  3.000

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
 FLA  chir_01  CA  N  C  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
 FLA  plan-1  CA   0.020
 FLA  plan-1  C    0.020
 FLA  plan-1  O    0.020
 FLA  plan-1  OXT  0.020

