# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:21:03 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: piperidine-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CN1CCCCC1
#
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
 FPI  FPI  piperidine-1-carbaldehyde  ligand  19  8  .  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_FPI
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
 FPI  N    N  NT    0  -0.402   0.2570  -0.2648  -0.6023
 FPI  C2   C  CH2   0  -0.299   1.3177  -0.4426   0.3708
 FPI  C3   C  CH2   0  -0.432   1.0539   0.3956   1.6147
 FPI  C4   C  CH2   0  -0.449  -0.3327   0.1026   2.1799
 FPI  C5   C  CH2   0  -0.433  -1.4041   0.2756   1.1075
 FPI  C6   C  CH2   0  -0.306  -1.0826  -0.5588  -0.1263
 FPI  C7   C  C1    0   0.252   0.4963   0.2430  -1.8169
 FPI  O    O  O     0  -0.503  -0.3372   0.4723  -2.6793
 FPI  H21  H  HCH2  0   0.237   1.3767  -1.5013   0.6452
 FPI  H22  H  HCH2  0   0.257   2.2704  -0.1741  -0.0872
 FPI  H31  H  HCH2  0   0.241   1.8258   0.1847   2.3579
 FPI  H32  H  HCH2  0   0.225   1.1376   1.4561   1.3585
 FPI  H41  H  HCH2  0   0.218  -0.3592  -0.9255   2.5570
 FPI  H42  H  HCH2  0   0.241  -0.5413   0.7534   3.0311
 FPI  H51  H  HCH2  0   0.240  -2.3838  -0.0175   1.4904
 FPI  H52  H  HCH2  0   0.225  -1.4760   1.3281   0.8187
 FPI  H61  H  HCH2  0   0.261  -1.7928  -0.3698  -0.9283
 FPI  H62  H  HCH2  0   0.239  -1.1414  -1.6247   0.1193
 FPI  H7   H  H     0   0.188   1.5684   0.4401  -1.9770

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
 FPI  N   C2   single  1.450  0.020  1.450
 FPI  N   C6   single  1.452  0.020  1.452
 FPI  N   C7   single  1.338  0.020  1.338
 FPI  C2  C3   single  1.523  0.020  1.523
 FPI  C2  H21  single  0.970  0.020  1.090
 FPI  C2  H22  single  0.970  0.020  1.090
 FPI  C3  C4   single  1.526  0.020  1.526
 FPI  C3  H31  single  0.970  0.020  1.090
 FPI  C3  H32  single  0.970  0.020  1.090
 FPI  C4  C5   single  1.526  0.020  1.526
 FPI  C4  H41  single  0.970  0.020  1.090
 FPI  C4  H42  single  0.970  0.020  1.090
 FPI  C5  C6   single  1.524  0.020  1.524
 FPI  C5  H51  single  0.970  0.020  1.090
 FPI  C5  H52  single  0.970  0.020  1.090
 FPI  C6  H61  single  0.970  0.020  1.090
 FPI  C6  H62  single  0.970  0.020  1.090
 FPI  C7  O    double  1.221  0.020  1.221
 FPI  C7  H7   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
 FPI  C7   N   C6   122.65  3.000
 FPI  C7   N   C2   121.65  3.000
 FPI  C6   N   C2   115.47  3.000
 FPI  H22  C2  H21  107.22  3.000
 FPI  H22  C2  C3   111.03  3.000
 FPI  H21  C2  C3   109.67  3.000
 FPI  H22  C2  N    109.08  3.000
 FPI  H21  C2  N    109.02  3.000
 FPI  C3   C2  N    110.73  3.000
 FPI  H32  C3  H31  107.00  3.000
 FPI  H32  C3  C4   110.02  3.000
 FPI  H31  C3  C4   110.68  3.000
 FPI  H32  C3  C2   109.21  3.000
 FPI  H31  C3  C2   109.10  3.000
 FPI  C4   C3  C2   110.75  3.000
 FPI  H42  C4  H41  106.65  3.000
 FPI  H42  C4  C5   110.26  3.000
 FPI  H41  C4  C5   109.36  3.000
 FPI  H42  C4  C3   110.37  3.000
 FPI  H41  C4  C3   109.26  3.000
 FPI  C5   C4  C3   110.86  3.000
 FPI  H52  C5  H51  106.97  3.000
 FPI  H52  C5  C6   109.09  3.000
 FPI  H51  C5  C6   109.04  3.000
 FPI  H52  C5  C4   109.93  3.000
 FPI  H51  C5  C4   110.68  3.000
 FPI  C6   C5  C4   111.03  3.000
 FPI  H62  C6  H61  107.43  3.000
 FPI  H62  C6  C5   109.87  3.000
 FPI  H61  C6  C5   111.35  3.000
 FPI  H62  C6  N    108.66  3.000
 FPI  H61  C6  N    109.00  3.000
 FPI  C5   C6  N    110.44  3.000
 FPI  H7   C7  O    121.88  3.000
 FPI  H7   C7  N    111.95  3.000
 FPI  O    C7  N    126.17  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
 FPI  CONST_01  O   C7  N   C2  180.00   0.0  0
 FPI  CONST_02  O   C7  N   C6    0.00   0.0  0
 FPI  Var_01    C4  C3  C2  N    53.69  30.0  1
 FPI  Var_02    C4  C5  C6  N   -53.53  30.0  1
 FPI  Var_03    C5  C6  N   C2   56.08  30.0  1
 FPI  Var_04    C5  C4  C3  C2  -53.80  30.0  1
 FPI  Var_05    C6  N   C2  C3  -56.31  30.0  1
 FPI  Var_06    C6  C5  C4  C3   53.87  30.0  1

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
 FPI  plan-1  N   0.020
 FPI  plan-1  C2  0.020
 FPI  plan-1  C6  0.020
 FPI  plan-1  C7  0.020
 FPI  plan-1  O   0.020
 FPI  plan-1  H7  0.020

