# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:00:23 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-piperidin-4-ylbutanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCCCC1CCNCC1
#
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
 C1R  C1R  '4-piperidin-4-ylbutanal  '  ligand  28  11  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C1R
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
 C1R  C1   C  CH2   0  -0.289   2.6536  -1.5347  -0.2173
 C1R  C2   C  CH2   0  -0.419   1.2666  -1.1063   0.2398
 C1R  C3   C  CH1   0  -0.233   0.9341   0.3082  -0.2375
 C1R  C4   C  CH2   0  -0.411   2.0609   1.2567   0.1698
 C1R  C5   C  CH2   0  -0.293   3.4151   0.7410  -0.2920
 C1R  N6   N  NH1   0  -0.595   3.6491  -0.5860   0.2491
 C1R  C7   C  CH2   0  -0.402  -0.4145   0.8074   0.2744
 C1R  C8   C  CH2   0  -0.447  -1.6132   0.0612  -0.2981
 C1R  C9   C  CH2   0  -0.545  -2.9384   0.6194   0.2228
 C1R  O12  O  O     0  -0.384  -5.0472  -0.5345   0.1272
 C1R  C10  C  C1    0   0.190  -4.1083  -0.0326  -0.4411
 C1R  H11  H  HCH2  0   0.182   2.6501  -1.6337  -1.3164
 C1R  H12  H  HCH2  0   0.228   2.8909  -2.5216   0.1863
 C1R  H21  H  HCH2  0   0.207   1.2240  -1.1357   1.3347
 C1R  H22  H  HCH2  0   0.228   0.5297  -1.8246  -0.1272
 C1R  H3   H  HCH1  0   0.205   0.8935   0.2925  -1.3360
 C1R  H41  H  HCH2  0   0.223   1.8834   2.2522  -0.2465
 C1R  H42  H  HCH2  0   0.208   2.0691   1.3641   1.2601
 C1R  H51  H  HCH2  0   0.181   3.4418   0.7555  -1.3953
 C1R  H52  H  HCH2  0   0.227   4.2093   1.4080   0.0511
 C1R  HN6  H  HNH1  0   0.349   4.5705  -0.9040  -0.0220
 C1R  H71  H  HCH2  0   0.221  -0.5153   1.8703   0.0280
 C1R  H72  H  HCH2  0   0.213  -0.4317   0.7475   1.3686
 C1R  H81  H  HCH2  0   0.239  -1.5490  -1.0031  -0.0579
 C1R  H82  H  HCH2  0   0.226  -1.5915   0.1317  -1.3906
 C1R  H91  H  HCH2  0   0.262  -2.9916   1.6883  -0.0184
 C1R  H92  H  HCH2  0   0.249  -3.0163   0.5202   1.3070
 C1R  H10  H  H     0   0.180  -4.0607  -0.0259  -1.5464

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
 C1R  C1   C2   single  1.522  0.020  1.522
 C1R  C1   N6   single  1.452  0.020  1.452
 C1R  C1   H11  single  0.970  0.020  1.090
 C1R  C1   H12  single  0.970  0.020  1.090
 C1R  C2   C3   single  1.529  0.020  1.529
 C1R  C2   H21  single  0.970  0.020  1.090
 C1R  C2   H22  single  0.970  0.020  1.090
 C1R  C3   C4   single  1.528  0.020  1.528
 C1R  C3   C7   single  1.526  0.020  1.526
 C1R  C3   H3   single  0.970  0.020  1.090
 C1R  C4   C5   single  1.521  0.020  1.521
 C1R  C4   H41  single  0.970  0.020  1.090
 C1R  C4   H42  single  0.970  0.020  1.090
 C1R  C5   N6   single  1.452  0.020  1.452
 C1R  C5   H51  single  0.970  0.020  1.090
 C1R  C5   H52  single  0.970  0.020  1.090
 C1R  N6   HN6  single  0.890  0.020  1.040
 C1R  C7   C8   single  1.524  0.020  1.524
 C1R  C7   H71  single  0.970  0.020  1.090
 C1R  C7   H72  single  0.970  0.020  1.090
 C1R  C8   C9   single  1.529  0.020  1.529
 C1R  C8   H81  single  0.970  0.020  1.090
 C1R  C8   H82  single  0.970  0.020  1.090
 C1R  C9   C10  single  1.495  0.020  1.495
 C1R  C9   H91  single  0.970  0.020  1.090
 C1R  C9   H92  single  0.970  0.020  1.090
 C1R  O12  C10  double  1.207  0.020  1.207
 C1R  C10  H10  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
 C1R  H12  C1   H11  106.71  3.000
 C1R  H12  C1   N6   108.83  3.000
 C1R  H11  C1   N6   112.38  3.000
 C1R  H12  C1   C2   109.96  3.000
 C1R  H11  C1   C2   108.75  3.000
 C1R  N6   C1   C2   110.15  3.000
 C1R  H22  C2   H21  106.96  3.000
 C1R  H22  C2   C3   110.89  3.000
 C1R  H21  C2   C3   109.16  3.000
 C1R  H22  C2   C1   109.19  3.000
 C1R  H21  C2   C1   109.14  3.000
 C1R  C3   C2   C1   111.39  3.000
 C1R  H3   C3   C7   107.88  3.000
 C1R  H3   C3   C4   107.60  3.000
 C1R  C7   C3   C4   111.05  3.000
 C1R  H3   C3   C2   107.86  3.000
 C1R  C7   C3   C2   112.94  3.000
 C1R  C4   C3   C2   109.30  3.000
 C1R  H42  C4   H41  106.91  3.000
 C1R  H42  C4   C5   109.20  3.000
 C1R  H41  C4   C5   109.73  3.000
 C1R  H42  C4   C3   109.37  3.000
 C1R  H41  C4   C3   110.11  3.000
 C1R  C5   C4   C3   111.42  3.000
 C1R  H52  C5   H51  106.76  3.000
 C1R  H52  C5   N6   108.89  3.000
 C1R  H51  C5   N6   112.37  3.000
 C1R  H52  C5   C4   110.18  3.000
 C1R  H51  C5   C4   108.70  3.000
 C1R  N6   C5   C4   109.89  3.000
 C1R  HN6  N6   C5   109.52  3.000
 C1R  HN6  N6   C1   109.45  3.000
 C1R  C5   N6   C1   111.52  3.000
 C1R  H72  C7   H71  106.03  3.000
 C1R  H72  C7   C8   109.64  3.000
 C1R  H71  C7   C8   108.55  3.000
 C1R  H72  C7   C3   109.32  3.000
 C1R  H71  C7   C3   108.84  3.000
 C1R  C8   C7   C3   114.14  3.000
 C1R  H82  C8   H81  106.31  3.000
 C1R  H82  C8   C9   109.48  3.000
 C1R  H81  C8   C9   109.36  3.000
 C1R  H82  C8   C7   109.14  3.000
 C1R  H81  C8   C7   110.37  3.000
 C1R  C9   C8   C7   112.02  3.000
 C1R  H92  C9   H91  107.67  3.000
 C1R  H92  C9   C10  110.22  3.000
 C1R  H91  C9   C10  106.82  3.000
 C1R  H92  C9   C8   111.53  3.000
 C1R  H91  C9   C8   108.83  3.000
 C1R  C10  C9   C8   111.57  3.000
 C1R  H10  C10  O12  120.43  3.000
 C1R  H10  C10  C9   114.04  3.000
 C1R  O12  C10  C9   125.53  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
 C1R  Var_01  C4   C5   N6  C1    61.59  30.0  1
 C1R  Var_02  C5   N6   C1  C2   -61.37  30.0  1
 C1R  Var_03  N6   C1   C2  C3    56.65  30.0  1
 C1R  Var_04  N6   C5   C4  C3   -57.27  30.0  1
 C1R  Var_05  C9   C8   C7  C3  -178.76  30.0  3
 C1R  Var_06  C10  C9   C8  C7   174.66  30.0  3
 C1R  Var_07  O12  C10  C9  C8   128.30  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
 C1R  chir_01  C3  C2  C4  C7  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
 C1R  plan-1  C9   0.020
 C1R  plan-1  O12  0.020
 C1R  plan-1  C10  0.020
 C1R  plan-1  H10  0.020

