# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 21:17:35 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (4R)-4-fluoro-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C[C@@H](F)CN1
#
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
 FP9  FP9  '(4R)-4-fluoro-L-proline  '  L-peptide  16  9  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FP9
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
 FP9  C    C  C      0   0.392  12.0140   7.3552  33.2379
 FP9  N    N  NH1    0  -0.580  12.2492   8.9883  31.3166
 FP9  O    O  O      0  -0.597  10.9137   7.0276  32.7581
 FP9  CA   C  CH1    0  -0.211  12.7476   8.5690  32.6316
 FP9  CB   C  CH2    0  -0.535  12.5754   9.7957  33.5819
 FP9  CD   C  CH2    0  -0.365  11.4067  10.1485  31.5564
 FP9  FD   F  F      0  -0.394  13.1806  11.6132  32.1563
 FP9  CG   C  CH1    0   0.173  12.0832  10.9099  32.6817
 FP9  OXT  O  OC    -1  -0.622  12.5978   6.8320  34.2113
 FP9  HN   H  HNH1   0   0.339  13.0379   9.2889  30.7578
 FP9  HA   H  HCH1   0   0.227  13.8066   8.3161  32.5403
 FP9  HB   H  HCH2   0   0.241  11.8204   9.6075  34.3481
 FP9  HBA  H  HCH2   0   0.250  13.4931  10.0691  34.1032
 FP9  HD   H  HCH2   0   0.244  11.2664  10.7438  30.6529
 FP9  HDA  H  HCH2   0   0.224  10.4179   9.8286  31.8976
 FP9  HG   H  HCH1   0   0.213  11.4430  11.6385  33.1823

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
 FP9  C   O    deloc   1.231  0.020  1.231
 FP9  C   CA   single  1.525  0.021  1.525
 FP9  C   OXT  deloc   1.250  0.020  1.250
 FP9  N   CA   single  1.466  0.015  1.466
 FP9  N   CD   single  1.473  0.014  1.473
 FP9  N   HN   single  0.890  0.020  1.040
 FP9  CA  CB   single  1.530  0.020  1.530
 FP9  CA  HA   single  0.970  0.020  0.970
 FP9  CB  CG   single  1.515  0.020  1.515
 FP9  CB  HB   single  0.970  0.020  1.090
 FP9  CB  HBA  single  0.970  0.020  1.090
 FP9  CD  CG   single  1.518  0.020  1.518
 FP9  CD  HD   single  0.970  0.020  1.090
 FP9  CD  HDA  single  0.970  0.020  1.090
 FP9  FD  CG   single  1.405  0.020  1.405
 FP9  CG  HG   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
 FP9  OXT  C   CA  114.42  3.000
 FP9  OXT  C   O   127.10  3.000
 FP9  CA   C   O   119.00  3.000
 FP9  HN   N   CD  107.79  3.000
 FP9  HN   N   CA  108.35  3.000
 FP9  CD   N   CA  106.09  3.000
 FP9  HA   CA  CB  109.00  3.000
 FP9  HA   CA  N   110.00  3.000
 FP9  CB   CA  N   103.00  1.100
 FP9  HA   CA  C   109.00  3.000
 FP9  CB   CA  C   110.10  1.900
 FP9  N    CA  C   112.10  2.500
 FP9  HBA  CB  HB  106.84  3.000
 FP9  HBA  CB  CG  111.92  3.000
 FP9  HB   CB  CG  108.61  3.000
 FP9  HBA  CB  CA  113.28  3.000
 FP9  HB   CB  CA  111.59  3.000
 FP9  CG   CB  CA  104.60  3.000
 FP9  HDA  CD  HD  107.56  3.000
 FP9  HDA  CD  CG  108.56  3.000
 FP9  HD   CD  CG  113.43  3.000
 FP9  HDA  CD  N   110.00  3.000
 FP9  HD   CD  N   111.92  3.000
 FP9  CG   CD  N   103.20  1.500
 FP9  HG   CG  FD  107.18  3.000
 FP9  HG   CG  CD  114.43  3.000
 FP9  FD   CG  CD  108.78  3.000
 FP9  HG   CG  CB  114.15  3.000
 FP9  FD   CG  CB  109.67  3.000
 FP9  CD   CG  CB  102.50  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
 FP9  Var_01  CG  CD  N  CA  36.42  30.0  1

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
 FP9  chir_01  CA  C   N   CB  negativ
 FP9  chir_02  CG  FD  CD  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
 FP9  plan-1  C    0.020
 FP9  plan-1  O    0.020
 FP9  plan-1  CA   0.020
 FP9  plan-1  OXT  0.020

