# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:32:40 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: tert-butyl 4-aminopiperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CCC(N)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
 70W  70W  'tert-butyl 4-aminopiperidine-1-carboxylate'  ligand  34  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_70W
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
 70W  C1   C  CT    0   0.197   2.7160   0.2572  -0.2550
 70W  C2   C  CH3   0  -0.656   3.1851   1.6964  -0.0770
 70W  C3   C  CH3   0  -0.672   2.7391  -0.1121  -1.7336
 70W  C4   C  CH3   0  -0.673   3.5901  -0.6742   0.5765
 70W  C6   C  C     0   0.765   0.5694  -0.7730   0.3012
 70W  C9   C  CH2   0  -0.324  -1.7095  -1.4499   0.7932
 70W  C10  C  CH2   0  -0.428  -2.6955  -1.0504  -0.2992
 70W  C11  C  CH1   0  -0.088  -3.2175   0.3688  -0.0888
 70W  C12  C  CH2   0  -0.441  -2.0451   1.3383   0.0937
 70W  C13  C  CH2   0  -0.324  -1.0872   0.8574   1.1771
 70W  O5   O  O2    0  -0.498   1.3595   0.2960   0.2572
 70W  O7   O  O     0  -0.528   0.8775  -1.8784  -0.1047
 70W  N8   N  NT    0  -0.476  -0.6232  -0.4892   0.8824
 70W  H1   H  HCH3  0   0.236   2.5672   2.3899  -0.6493
 70W  H2   H  HCH3  0   0.236   3.1558   1.9958   0.9720
 70W  H3   H  HCH3  0   0.229   4.2127   1.7984  -0.4249
 70W  H4   H  HCH3  0   0.232   3.7450   0.0486  -2.1239
 70W  H5   H  HCH3  0   0.246   2.4758  -1.1527  -1.9062
 70W  H6   H  HCH3  0   0.234   2.0588   0.5215  -2.3051
 70W  H7   H  HCH3  0   0.233   4.6343  -0.5305   0.2961
 70W  H8   H  HCH3  0   0.234   3.5009  -0.4466   1.6402
 70W  H9   H  HCH3  0   0.245   3.3466  -1.7226   0.4221
 70W  H10  H  HCH2  0   0.239  -2.2203  -1.4735   1.7609
 70W  H11  H  HCH2  0   0.263  -1.3109  -2.4452   0.6172
 70W  H12  H  HCH2  0   0.219  -2.1986  -1.1169  -1.2740
 70W  H13  H  HCH2  0   0.238  -3.5302  -1.7550  -0.3146
 70W  H14  H  HCH1  0   0.217  -3.8013   0.3729   0.8405
 70W  H15  H  HCH2  0   0.217  -1.5021   1.4330  -0.8536
 70W  H16  H  HCH2  0   0.235  -2.4185   2.3331   0.3522
 70W  H17  H  HCH2  0   0.268  -0.2502   1.5382   1.2952
 70W  H18  H  HCH2  0   0.237  -1.6075   0.8248   2.1397
 70W  N14  N  NH2   0  -0.790  -4.1274   0.7248  -1.1669
 70W  H19  H  HNH2  0   0.343  -4.5034   1.6509  -1.0000
 70W  H20  H  HNH2  0   0.334  -3.6024   0.7979  -2.0319

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
 70W  O7   C6   double  1.217  0.020  1.217
 70W  C9   N8   single  1.453  0.020  1.453
 70W  C9   C10  single  1.525  0.020  1.525
 70W  C6   N8   single  1.357  0.020  1.357
 70W  C6   O5   single  1.330  0.020  1.330
 70W  C4   C1   single  1.524  0.020  1.524
 70W  N8   C13  single  1.455  0.020  1.455
 70W  C10  C11  single  1.527  0.020  1.527
 70W  O5   C1   single  1.450  0.020  1.450
 70W  C11  N14  single  1.455  0.020  1.455
 70W  C11  C12  single  1.532  0.020  1.532
 70W  C1   C3   single  1.524  0.020  1.524
 70W  C1   C2   single  1.524  0.020  1.524
 70W  C13  C12  single  1.524  0.020  1.524
 70W  C2   H1   single  0.970  0.020  1.090
 70W  C2   H2   single  0.970  0.020  1.090
 70W  C2   H3   single  0.970  0.020  1.090
 70W  C3   H4   single  0.970  0.020  1.090
 70W  C3   H5   single  0.970  0.020  1.090
 70W  C3   H6   single  0.970  0.020  1.090
 70W  C4   H7   single  0.970  0.020  1.090
 70W  C4   H8   single  0.970  0.020  1.090
 70W  C4   H9   single  0.970  0.020  1.090
 70W  C9   H10  single  0.970  0.020  1.090
 70W  C9   H11  single  0.970  0.020  1.090
 70W  C10  H12  single  0.970  0.020  1.090
 70W  C10  H13  single  0.970  0.020  1.090
 70W  C11  H14  single  0.970  0.020  1.090
 70W  C12  H15  single  0.970  0.020  1.090
 70W  C12  H16  single  0.970  0.020  1.090
 70W  C13  H17  single  0.970  0.020  1.090
 70W  C13  H18  single  0.970  0.020  1.090
 70W  N14  H19  single  0.890  0.020  1.040
 70W  N14  H20  single  0.890  0.020  1.040

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
 70W  O5   C1   C4   111.10  3.000
 70W  O5   C1   C3   111.29  3.000
 70W  C4   C1   C3   111.87  3.000
 70W  C3   C1   C2   109.72  3.000
 70W  O5   C1   C2   102.79  3.000
 70W  C4   C1   C2   109.69  3.000
 70W  H3   C2   H2   107.85  3.000
 70W  H3   C2   H1   107.88  3.000
 70W  H2   C2   H1   108.34  3.000
 70W  H3   C2   C1   109.96  3.000
 70W  H2   C2   C1   111.29  3.000
 70W  H1   C2   C1   111.39  3.000
 70W  H6   C3   H5   108.76  3.000
 70W  H6   C3   H4   107.57  3.000
 70W  H5   C3   H4   107.92  3.000
 70W  H6   C3   C1   110.97  3.000
 70W  H5   C3   C1   112.47  3.000
 70W  H4   C3   C1   108.98  3.000
 70W  H9   C4   H8   108.73  3.000
 70W  H9   C4   H7   107.75  3.000
 70W  H8   C4   H7   107.54  3.000
 70W  H9   C4   C1   112.54  3.000
 70W  H8   C4   C1   110.94  3.000
 70W  H7   C4   C1   109.16  3.000
 70W  N8   C6   O7   123.73  3.000
 70W  N8   C6   O5   111.61  3.000
 70W  O7   C6   O5   124.64  3.000
 70W  H11  C9   H10  107.13  3.000
 70W  H11  C9   N8   109.96  3.000
 70W  H10  C9   N8   107.99  3.000
 70W  H11  C9   C10  111.17  3.000
 70W  H10  C9   C10  109.71  3.000
 70W  N8   C9   C10  110.75  3.000
 70W  H13  C10  H12  107.14  3.000
 70W  H13  C10  C11  109.89  3.000
 70W  H12  C10  C11  109.51  3.000
 70W  H13  C10  C9   109.59  3.000
 70W  H12  C10  C9   109.15  3.000
 70W  C11  C10  C9   111.46  3.000
 70W  H14  C11  N14  107.09  3.000
 70W  H14  C11  C12  107.69  3.000
 70W  N14  C11  C12  114.33  3.000
 70W  H14  C11  C10  107.58  3.000
 70W  C12  C11  C10  110.06  3.000
 70W  N14  C11  C10  109.82  3.000
 70W  H16  C12  H15  107.15  3.000
 70W  H16  C12  C13  109.49  3.000
 70W  H15  C12  C13  109.29  3.000
 70W  H16  C12  C11  110.02  3.000
 70W  H15  C12  C11  109.32  3.000
 70W  C13  C12  C11  111.46  3.000
 70W  H18  C13  H17  106.83  3.000
 70W  H18  C13  N8   107.59  3.000
 70W  H17  C13  N8   110.90  3.000
 70W  H18  C13  C12  109.62  3.000
 70W  H17  C13  C12  111.36  3.000
 70W  N8   C13  C12  110.41  3.000
 70W  C6   O5   C1   123.08  3.000
 70W  C13  N8   C9   112.71  3.000
 70W  C13  N8   C6   124.11  3.000
 70W  C9   N8   C6   119.52  3.000
 70W  H20  N14  H19  105.46  3.000
 70W  H20  N14  C11  109.02  3.000
 70W  H19  N14  C11  109.48  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
 70W  Var_01  C12  C13  N8   C9   -59.44  30.0  1
 70W  Var_02  C13  N8   C9   C10   59.30  30.0  1
 70W  Var_03  N8   C9   C10  C11  -55.17  30.0  1
 70W  Var_04  N8   C13  C12  C11   55.55  30.0  1
 70W  Var_05  O7   C6   N8   C9   -12.96  30.0  2
 70W  Var_06  N8   C6   O5   C1   176.97  30.0  1
 70W  Var_07  H7   C4   C1   C2   -55.82  30.0  3
 70W  Var_08  H4   C3   C1   C2    56.53  30.0  3
 70W  Var_09  H1   C2   C1   C3    57.62  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
 70W  chir_01  C11  C10  N14  C12  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
 70W  plan-1  C6  0.020
 70W  plan-1  O5  0.020
 70W  plan-1  O7  0.020
 70W  plan-1  N8  0.020

