# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:45:10 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: {4-[(2S)-2-amino-2-carboxyethyl]phenoxy}(fluoro)propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)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
 FLT  FLT  '{4-[(2S)-2-amino-2-carboxyethyl]phenoxy}(fluoro)propanedioic acid'  L-peptide  30  21  .  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_FLT
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
 FLT  N    N  NH2    0  -0.808  -3.0571  -4.7648  29.1099
 FLT  CA   C  CH1    0  -0.159  -2.7265  -4.2706  27.7747
 FLT  CB   C  CH2    0  -0.505  -1.2548  -4.5872  27.4887
 FLT  CG   C  CR6    0   0.104  -0.7977  -4.0459  26.1645
 FLT  CD1  C  CR16   0  -0.304  -0.4737  -2.7018  26.0145
 FLT  CE1  C  CR16   0  -0.342  -0.1048  -2.1586  24.7904
 FLT  CD2  C  CR16   0  -0.288  -0.7265  -4.8486  25.0284
 FLT  CE2  C  CR16   0  -0.346  -0.3438  -4.3316  23.8014
 FLT  CZ   C  CR6    0   0.345  -0.0268  -2.9804  23.6677
 FLT  OH   O  O2     0  -0.495   0.3021  -2.5810  22.4149
 FLT  C1   C  CT     0   0.415   0.7875  -1.3052  22.1621
 FLT  C2   C  C      0   0.317   2.0303  -0.9343  23.0181
 FLT  F1   F  F      0  -0.386  -0.2518  -0.4094  22.3889
 FLT  O3   O  OC    -1  -0.585   2.0497   0.1872  23.5465
 FLT  O4   O  O      0  -0.590   2.9082  -1.8134  23.0230
 FLT  C3   C  C      0   0.327   1.1843  -1.2052  20.6590
 FLT  C    C  C      0   0.398  -3.6385  -4.9388  26.7147
 FLT  OXT  O  OC    -1  -0.607  -3.5851  -6.1827  26.6389
 FLT  H    H  HNH2   0   0.336  -4.0250  -4.5508  29.3191
 FLT  H2   H  HNH2   0   0.333  -2.5171  -4.2453  29.7925
 FLT  HA1  H  HCH1   0   0.175  -2.8519  -3.1807  27.6914
 FLT  HB2  H  HCH2   0   0.226  -0.6410  -4.1598  28.2895
 FLT  HB3  H  HCH2   0   0.226  -1.1172  -5.6696  27.5273
 FLT  HD1  H  HCR6   0   0.240  -0.5187  -2.0458  26.8769
 FLT  HE1  H  HCR6   0   0.272   0.1180  -1.1034  24.7400
 FLT  HD2  H  HCR6   0   0.237  -0.9801  -5.8993  25.1015
 FLT  HE2  H  HCR6   0   0.249  -0.2915  -4.9767  22.9327
 FLT  O    O  O      0  -0.607  -4.3457  -4.1783  26.0245
 FLT  O1   O  OC    -1  -0.600   1.3570  -0.0398  20.2629
 FLT  O2   O  O      0  -0.580   1.3207  -2.2640  20.0316

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
 FLT  N    CA   single    1.458  0.019  1.458
 FLT  N    H    single    0.860  0.020  0.860
 FLT  N    H2   single    0.890  0.020  1.040
 FLT  CA   CB   single    1.530  0.020  1.530
 FLT  CA   C    single    1.525  0.021  1.525
 FLT  CA   HA1  single    0.970  0.020  1.090
 FLT  CB   CG   single    1.502  0.020  1.502
 FLT  CB   HB2  single    0.970  0.020  1.090
 FLT  CB   HB3  single    0.970  0.020  1.090
 FLT  CG   CD1  aromatic  1.391  0.020  1.391
 FLT  CG   CD2  aromatic  1.393  0.020  1.393
 FLT  CD1  CE1  aromatic  1.389  0.020  1.389
 FLT  CD1  HD1  single    0.930  0.020  1.080
 FLT  CE1  CZ   aromatic  1.394  0.020  1.394
 FLT  CE1  HE1  single    0.930  0.020  1.080
 FLT  CD2  CE2  aromatic  1.385  0.020  1.385
 FLT  CD2  HD2  single    0.930  0.020  1.080
 FLT  CE2  CZ   aromatic  1.394  0.020  1.394
 FLT  CE2  HE2  single    0.930  0.020  1.080
 FLT  CZ   OH   single    1.355  0.020  1.355
 FLT  OH   C1   single    1.388  0.020  1.388
 FLT  C1   C2   single    1.554  0.020  1.554
 FLT  C1   F1   single    1.391  0.020  1.391
 FLT  C1   C3   single    1.558  0.020  1.558
 FLT  C2   O3   deloc     1.240  0.020  1.240
 FLT  C2   O4   deloc     1.242  0.020  1.242
 FLT  O1   C3   deloc     1.243  0.020  1.243
 FLT  O2   C3   deloc     1.238  0.020  1.238
 FLT  O    C    deloc     1.231  0.020  1.231
 FLT  C    OXT  deloc     1.247  0.020  1.247

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
 FLT  H2   N    H    105.17  3.000
 FLT  H2   N    CA   108.75  3.000
 FLT  H    N    CA   114.00  3.000
 FLT  HA1  CA   C    107.96  3.000
 FLT  HA1  CA   CB   107.46  3.000
 FLT  C    CA   CB   110.10  1.900
 FLT  HA1  CA   N    112.23  3.000
 FLT  C    CA   N    111.00  2.800
 FLT  CB   CA   N    110.50  1.700
 FLT  HB3  CB   HB2  106.87  3.000
 FLT  HB3  CB   CG   110.49  3.000
 FLT  HB2  CB   CG   109.47  3.000
 FLT  HB3  CB   CA   108.62  3.000
 FLT  HB2  CB   CA   108.73  3.000
 FLT  CG   CB   CA   112.49  3.000
 FLT  CD2  CG   CD1  117.20  3.000
 FLT  CD2  CG   CB   121.80  3.000
 FLT  CD1  CG   CB   120.96  3.000
 FLT  HD1  CD1  CE1  118.37  3.000
 FLT  HD1  CD1  CG   119.29  3.000
 FLT  CE1  CD1  CG   122.34  3.000
 FLT  HE1  CE1  CZ   121.82  3.000
 FLT  HE1  CE1  CD1  118.57  3.000
 FLT  CZ   CE1  CD1  119.62  3.000
 FLT  HD2  CD2  CE2  119.10  3.000
 FLT  HD2  CD2  CG   119.47  3.000
 FLT  CE2  CD2  CG   121.43  3.000
 FLT  HE2  CE2  CZ   119.29  3.000
 FLT  HE2  CE2  CD2  120.09  3.000
 FLT  CZ   CE2  CD2  120.62  3.000
 FLT  OH   CZ   CE2  115.42  3.000
 FLT  OH   CZ   CE1  125.77  3.000
 FLT  CE2  CZ   CE1  118.79  3.000
 FLT  C1   OH   CZ   121.60  3.000
 FLT  C3   C1   F1   107.84  3.000
 FLT  C3   C1   C2   108.21  3.000
 FLT  F1   C1   C2   110.74  3.000
 FLT  C3   C1   OH   108.89  3.000
 FLT  F1   C1   OH   107.52  3.000
 FLT  C2   C1   OH   113.49  3.000
 FLT  O4   C2   O3   128.84  3.000
 FLT  O4   C2   C1   113.48  3.000
 FLT  O3   C2   C1   117.59  3.000
 FLT  O2   C3   O1   128.68  3.000
 FLT  O2   C3   C1   117.52  3.000
 FLT  O1   C3   C1   113.77  3.000
 FLT  OXT  C    O    126.78  3.000
 FLT  OXT  C    CA   116.51  3.000
 FLT  O    C    CA   120.80  1.700

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
 FLT  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 FLT  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 FLT  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 FLT  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 FLT  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 FLT  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 FLT  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 FLT  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 FLT  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 FLT  CONST_10  OH   CZ   CE2  CD2   180.00   0.0  0
 FLT  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 FLT  CONST_12  HE2  CE2  CD2  CG    180.00   0.0  0
 FLT  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 FLT  CONST_14  HD1  CD1  CG   CD2   180.00   0.0  0
 FLT  Var_01    CD1  CG   CB   CA     78.90  30.0  2
 FLT  Var_02    C2   C1   OH   CZ     54.50  30.0  3
 FLT  Var_03    O3   C2   C1   OH   -134.98  30.0  3
 FLT  Var_04    O1   C3   C1   OH    165.37  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
 FLT  chir_01  CA  N  CB  C  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
 FLT  plan-1  CB   0.020
 FLT  plan-1  CG   0.020
 FLT  plan-1  CD1  0.020
 FLT  plan-1  CE1  0.020
 FLT  plan-1  CD2  0.020
 FLT  plan-1  CE2  0.020
 FLT  plan-1  CZ   0.020
 FLT  plan-1  OH   0.020
 FLT  plan-1  HD1  0.020
 FLT  plan-1  HE1  0.020
 FLT  plan-1  HD2  0.020
 FLT  plan-1  HE2  0.020
 FLT  plan-2  C1   0.020
 FLT  plan-2  C2   0.020
 FLT  plan-2  O3   0.020
 FLT  plan-2  O4   0.020
 FLT  plan-3  C1   0.020
 FLT  plan-3  C3   0.020
 FLT  plan-3  O1   0.020
 FLT  plan-3  O2   0.020
 FLT  plan-4  CA   0.020
 FLT  plan-4  C    0.020
 FLT  plan-4  OXT  0.020
 FLT  plan-4  O    0.020

