# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:50:29 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-(4-fluorobenzyl)piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC2CCNCC2)cc1
#
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
 4FP  4FP  4-(4-fluorobenzyl)piperidine  ligand  30  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FP
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
 4FP  F1    F  F     0  -0.320   1.4842  -4.3839   6.8463
 4FP  C2    C  CR6   0   0.504   1.3142  -3.7705   5.6610
 4FP  C3    C  CR16  0  -0.395   2.2170  -2.7980   5.2743
 4FP  C4    C  CR16  0  -0.291   2.0345  -2.1746   4.0486
 4FP  C5    C  CR6   0   0.133   0.9686  -2.5073   3.2131
 4FP  C6    C  CH2   0  -0.498   0.7725  -1.7951   1.9041
 4FP  C7    C  CH1   0  -0.234   0.2992  -0.3468   2.0646
 4FP  C8    C  CH2   0  -0.415   0.2546   0.3661   0.7148
 4FP  C9    C  CH2   0  -0.293  -0.2646   1.7888   0.8627
 4FP  N10   N  NH1   0  -0.596  -1.5783   1.7740   1.4810
 4FP  C11   C  CH2   0  -0.289  -1.5361   1.1970   2.8134
 4FP  C12   C  CH2   0  -0.408  -1.0638  -0.2486   2.7456
 4FP  C13   C  CR16  0  -0.301   0.0857  -3.4941   3.6416
 4FP  C14   C  CR16  0  -0.397   0.2476  -4.1337   4.8646
 4FP  H3    H  HCR6  0   0.275   3.0482  -2.5326   5.9148
 4FP  H4    H  HCR6  0   0.256   2.7439  -1.4156   3.7395
 4FP  H61   H  HCH2  0   0.244   1.7124  -1.7942   1.3431
 4FP  H62   H  HCH2  0   0.235   0.0485  -2.3428   1.2932
 4FP  H7    H  HCH1  0   0.216   1.0289   0.1792   2.6959
 4FP  H81   H  HCH2  0   0.211  -0.3980  -0.1864   0.0298
 4FP  H82   H  HCH2  0   0.226   1.2508   0.3832   0.2642
 4FP  H91   H  HCH2  0   0.183   0.4678   2.3736   1.4451
 4FP  H92   H  HCH2  0   0.228  -0.3411   2.2647  -0.1176
 4FP  HN10  H  HNH1  0   0.349  -1.9345   2.7192   1.5371
 4FP  H111  H  HCH2  0   0.228  -2.5365   1.2436   3.2493
 4FP  H112  H  HCH2  0   0.183  -0.8667   1.7536   3.4913
 4FP  H121  H  HCH2  0   0.229  -1.0183  -0.6644   3.7549
 4FP  H122  H  HCH2  0   0.208  -1.7945  -0.8431   2.1857
 4FP  H13   H  HCR6  0   0.256  -0.7469  -3.7793   3.0097
 4FP  H14   H  HCR6  0   0.275  -0.4453  -4.9002   5.1873

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
 4FP  F1   C2    single    1.345  0.020  1.345
 4FP  C2   C3    aromatic  1.382  0.020  1.382
 4FP  C2   C14   aromatic  1.380  0.020  1.380
 4FP  C3   C4    aromatic  1.387  0.020  1.387
 4FP  C3   H3    single    0.930  0.020  1.080
 4FP  C4   C5    aromatic  1.395  0.020  1.395
 4FP  C4   H4    single    0.930  0.020  1.080
 4FP  C5   C6    single    1.503  0.020  1.503
 4FP  C5   C13   aromatic  1.392  0.020  1.392
 4FP  C6   C7    single    1.532  0.020  1.532
 4FP  C6   H61   single    0.970  0.020  1.090
 4FP  C6   H62   single    0.970  0.020  1.090
 4FP  C7   C12   single    1.527  0.020  1.527
 4FP  C7   C8    single    1.527  0.020  1.527
 4FP  C7   H7    single    0.970  0.020  1.090
 4FP  C8   C9    single    1.522  0.020  1.522
 4FP  C8   H81   single    0.970  0.020  1.090
 4FP  C8   H82   single    0.970  0.020  1.090
 4FP  C9   N10   single    1.452  0.020  1.452
 4FP  C9   H91   single    0.970  0.020  1.090
 4FP  C9   H92   single    0.970  0.020  1.090
 4FP  N10  C11   single    1.453  0.020  1.453
 4FP  N10  HN10  single    0.890  0.020  1.040
 4FP  C11  C12   single    1.522  0.020  1.522
 4FP  C11  H111  single    0.970  0.020  1.090
 4FP  C11  H112  single    0.970  0.020  1.090
 4FP  C12  H121  single    0.970  0.020  1.090
 4FP  C12  H122  single    0.970  0.020  1.090
 4FP  C13  C14   aromatic  1.390  0.020  1.390
 4FP  C13  H13   single    0.930  0.020  1.080
 4FP  C14  H14   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
 4FP  C14   C2   C3    121.91  3.000
 4FP  C14   C2   F1    119.09  3.000
 4FP  C3    C2   F1    119.00  3.000
 4FP  H3    C3   C4    120.91  3.000
 4FP  H3    C3   C2    120.56  3.000
 4FP  C4    C3   C2    118.53  3.000
 4FP  H4    C4   C5    119.77  3.000
 4FP  H4    C4   C3    118.72  3.000
 4FP  C5    C4   C3    121.51  3.000
 4FP  C13   C5   C6    121.42  3.000
 4FP  C13   C5   C4    118.01  3.000
 4FP  C6    C5   C4    120.56  3.000
 4FP  H62   C6   H61   106.40  3.000
 4FP  H62   C6   C7    109.10  3.000
 4FP  H61   C6   C7    108.55  3.000
 4FP  H62   C6   C5    109.60  3.000
 4FP  H61   C6   C5    109.56  3.000
 4FP  C7    C6   C5    113.39  3.000
 4FP  H7    C7   C12   107.81  3.000
 4FP  H7    C7   C8    107.67  3.000
 4FP  C12   C7   C8    109.76  3.000
 4FP  H7    C7   C6    107.91  3.000
 4FP  C8    C7   C6    110.96  3.000
 4FP  C12   C7   C6    112.54  3.000
 4FP  H82   C8   H81   107.03  3.000
 4FP  H82   C8   C9    109.65  3.000
 4FP  H81   C8   C9    109.21  3.000
 4FP  H82   C8   C7    110.18  3.000
 4FP  H81   C8   C7    109.54  3.000
 4FP  C9    C8   C7    111.13  3.000
 4FP  H92   C9   H91   106.82  3.000
 4FP  H92   C9   N10   108.86  3.000
 4FP  H91   C9   N10   112.40  3.000
 4FP  H92   C9   C8    110.12  3.000
 4FP  H91   C9   C8    108.68  3.000
 4FP  N10   C9   C8    109.91  3.000
 4FP  HN10  N10  C11   109.30  3.000
 4FP  HN10  N10  C9    109.43  3.000
 4FP  C11   N10  C9    111.62  3.000
 4FP  H112  C11  H111  106.79  3.000
 4FP  H112  C11  C12   108.55  3.000
 4FP  H111  C11  C12   110.03  3.000
 4FP  H112  C11  N10   112.38  3.000
 4FP  H111  C11  N10   108.82  3.000
 4FP  C12   C11  N10   110.21  3.000
 4FP  H122  C12  H121  107.05  3.000
 4FP  H122  C12  C11   109.34  3.000
 4FP  H121  C12  C11   109.46  3.000
 4FP  H122  C12  C7    109.42  3.000
 4FP  H121  C12  C7    110.51  3.000
 4FP  C11   C12  C7    110.98  3.000
 4FP  H13   C13  C14   118.80  3.000
 4FP  H13   C13  C5    119.64  3.000
 4FP  C14   C13  C5    121.56  3.000
 4FP  H14   C14  C13   120.91  3.000
 4FP  H14   C14  C2    120.60  3.000
 4FP  C13   C14  C2    118.48  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
 4FP  CONST_01  C5   C4   C3   C2    0.00   0.0  0
 4FP  CONST_02  C5   C13  C14  C2    0.00   0.0  0
 4FP  CONST_03  C13  C14  C2   C3    0.00   0.0  0
 4FP  CONST_04  C13  C5   C4   C3    0.00   0.0  0
 4FP  CONST_05  C14  C2   C3   C4    0.00   0.0  0
 4FP  CONST_06  C14  C13  C5   C4    0.00   0.0  0
 4FP  CONST_07  C4   C3   C2   F1  180.00   0.0  0
 4FP  CONST_08  C13  C14  C2   F1  180.00   0.0  0
 4FP  CONST_09  C6   C5   C4   C3  180.00   0.0  0
 4FP  CONST_10  C14  C13  C5   C6  180.00   0.0  0
 4FP  CONST_11  H4   C4   C3   C2  180.00   0.0  0
 4FP  CONST_12  H13  C13  C14  C2  180.00   0.0  0
 4FP  CONST_13  H14  C14  C2   C3  180.00   0.0  0
 4FP  CONST_14  H3   C3   C4   C5  180.00   0.0  0
 4FP  Var_01    N10  C11  C12  C7   56.69  30.0  1
 4FP  Var_02    N10  C9   C8   C7  -57.01  30.0  1
 4FP  Var_03    C11  N10  C9   C8   61.46  30.0  1
 4FP  Var_04    C12  C11  N10  C9  -61.43  30.0  1
 4FP  Var_05    C7   C6   C5   C4  -71.26  30.0  2

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
 4FP  chir_01  C7  C6  C12  C8  positiv

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
 4FP  plan-1  F1   0.020
 4FP  plan-1  C2   0.020
 4FP  plan-1  C3   0.020
 4FP  plan-1  C4   0.020
 4FP  plan-1  C5   0.020
 4FP  plan-1  C6   0.020
 4FP  plan-1  C13  0.020
 4FP  plan-1  C14  0.020
 4FP  plan-1  H3   0.020
 4FP  plan-1  H4   0.020
 4FP  plan-1  H13  0.020
 4FP  plan-1  H14  0.020

