# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:01:22 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-formyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCN1C=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
 FPK  FPK  '1-formyl-L-proline       '  L-peptide  18  10  .  2016-04-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FPK
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
 FPK  C    C  C      0   0.399  139.0716  117.4622  40.6519
 FPK  N    N  NT     0  -0.417  139.7560  115.0520  40.8995
 FPK  OXT  O  OC     0  -0.606  138.5640  118.4134  41.2763
 FPK  CA   C  CH1    0  -0.149  139.7002  116.3600  41.5351
 FPK  CB   C  CH2    0  -0.489  141.1831  116.6723  41.8169
 FPK  CC   C  CH2    0  -0.460  141.8803  115.3142  41.7829
 FPK  CD   C  CH2    0  -0.271  141.1143  114.5805  40.6924
 FPK  CE   C  C1     0   0.241  138.6669  114.3550  40.5869
 FPK  OE   O  O      0  -0.504  137.5149  114.7177  40.7804
 FPK  O    O  O     -1  -0.598  139.1859  117.3303  39.4209
 FPK  HA   H  HCH1   0   0.229  139.1443  116.2792  42.4739
 FPK  HB   H  HCH2   0   0.234  141.5910  117.3063  41.0256
 FPK  HBA  H  HCH2   0   0.249  141.3162  117.2004  42.7597
 FPK  HC   H  HCH2   0   0.244  142.9457  115.3881  41.5659
 FPK  HCA  H  HCH2   0   0.235  141.7663  114.7932  42.7359
 FPK  HD   H  HCH2   0   0.251  141.1729  113.4948  40.7724
 FPK  HDA  H  HCH2   0   0.231  141.4831  114.8676  39.7022
 FPK  HE   H  H      0   0.182  138.9039  113.3774  40.1343

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
 FPK  O   C    deloc   1.231  0.020  1.231
 FPK  C   OXT  deloc   1.246  0.020  1.246
 FPK  C   CA   single  1.525  0.021  1.525
 FPK  CE  N    single  1.330  0.020  1.330
 FPK  N   CD   single  1.473  0.014  1.473
 FPK  N   CA   single  1.466  0.015  1.466
 FPK  CA  CB   single  1.530  0.020  1.530
 FPK  CA  HA   single  0.970  0.020  0.970
 FPK  CC  CB   single  1.527  0.020  1.527
 FPK  CB  HB   single  0.970  0.020  1.090
 FPK  CB  HBA  single  0.970  0.020  1.090
 FPK  CD  CC   single  1.521  0.020  1.521
 FPK  CC  HC   single  0.970  0.020  1.090
 FPK  CC  HCA  single  0.970  0.020  1.090
 FPK  CD  HD   single  0.970  0.020  1.090
 FPK  CD  HDA  single  0.970  0.020  1.090
 FPK  OE  CE   double  1.223  0.020  1.223
 FPK  CE  HE   single  0.930  0.020  1.080

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
 FPK  O    C   CA   119.00  3.000
 FPK  CA   C   OXT  115.07  3.000
 FPK  O    C   OXT  127.92  3.000
 FPK  CE   N   CD   124.19  3.000
 FPK  CD   N   CA   112.95  3.000
 FPK  CE   N   CA   122.83  3.000
 FPK  HA   CA  CB   109.00  3.000
 FPK  HA   CA  N    110.00  3.000
 FPK  CB   CA  N    103.00  1.100
 FPK  HA   CA  C    109.00  3.000
 FPK  CB   CA  C    110.10  1.900
 FPK  N    CA  C    112.10  2.500
 FPK  HBA  CB  HB   107.45  3.000
 FPK  HBA  CB  CC   113.25  3.000
 FPK  HB   CB  CC   109.23  3.000
 FPK  HBA  CB  CA   111.98  3.000
 FPK  HB   CB  CA   110.14  3.000
 FPK  CC   CB  CA   104.77  3.000
 FPK  HCA  CC  HC   107.95  3.000
 FPK  HCA  CC  CD   110.06  3.000
 FPK  HC   CC  CD   112.47  3.000
 FPK  HCA  CC  CB   110.93  3.000
 FPK  HC   CC  CB   112.98  3.000
 FPK  CD   CC  CB   102.41  3.000
 FPK  HDA  CD  HD   108.02  3.000
 FPK  HDA  CD  CC   110.62  3.000
 FPK  HD   CD  CC   113.61  3.000
 FPK  HDA  CD  N    111.03  3.000
 FPK  HD   CD  N    111.29  3.000
 FPK  CC   CD  N    102.24  3.000
 FPK  HE   CE  OE   122.01  3.000
 FPK  HE   CE  N    112.64  3.000
 FPK  OE   CE  N    125.35  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
 FPK  CONST_01  OE  CE  N   CA    0.00   0.0  0
 FPK  CONST_02  OE  CE  N   CD  180.00   0.0  0
 FPK  Var_01    CB  CC  CD  N   -36.78  30.0  1
 FPK  Var_02    CC  CD  N   CA   25.85  30.0  1
 FPK  Var_03    CD  CC  CB  CA   35.59  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
 FPK  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
 FPK  plan-1  N    0.020
 FPK  plan-1  CA   0.020
 FPK  plan-1  CD   0.020
 FPK  plan-1  CE   0.020
 FPK  plan-1  OE   0.020
 FPK  plan-1  HE   0.020
 FPK  plan-2  C    0.020
 FPK  plan-2  OXT  0.020
 FPK  plan-2  CA   0.020
 FPK  plan-2  O    0.020

