# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:35:10 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C)C(=O)C1CCN(CC1)C(C)=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
 T8S  T8S  1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide  ligand  38  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8S
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
 T8S  N1   N  NT    0  -0.432  -2.8075   0.2012  -0.3337
 T8S  C4   C  C     0   0.598   1.3845  -0.5590   0.1006
 T8S  C5   C  CH1   0  -0.425   0.0466  -0.2036  -0.5327
 T8S  C6   C  CH2   0  -0.400  -0.9358  -1.3701  -0.4901
 T8S  C7   C  CH2   0  -0.328  -2.2845  -0.9431  -1.0579
 T8S  C8   C  CH2   0  -0.310  -1.9294   1.3559  -0.3864
 T8S  C10  C  C     0   0.514  -3.8721   0.1715   0.4979
 T8S  N    N  NT    0  -0.450   2.4401   0.2504  -0.1463
 T8S  C    C  CH3   0  -0.649   4.6782  -0.7750  -0.2918
 T8S  O    O  O     0  -0.505   1.4725  -1.5240   0.8527
 T8S  C1   C  CH1   0  -0.115   3.7001   0.0166   0.5683
 T8S  C11  C  CH3   0  -0.805  -4.6682  -1.1127   0.5621
 T8S  C2   C  CH3   0  -0.666   4.3047   1.3216   1.0733
 T8S  C3   C  CH3   0  -0.551   2.4378   1.3318  -1.1115
 T8S  C9   C  CH2   0  -0.429  -0.5560   1.0163   0.1788
 T8S  O1   O  O     0  -0.510  -4.2002   1.1415   1.1718
 T8S  H10  H  HCH1  0   0.259   0.1893   0.0561  -1.5864
 T8S  H11  H  HCH2  0   0.245  -0.5566  -2.2132  -1.0715
 T8S  H12  H  HCH2  0   0.231  -1.0737  -1.7194   0.5356
 T8S  H13  H  HCH2  0   0.276  -2.9863  -1.7715  -1.0292
 T8S  H14  H  HCH2  0   0.244  -2.1754  -0.6633  -2.1110
 T8S  H15  H  HCH2  0   0.241  -1.8319   1.6737  -1.4298
 T8S  H16  H  HCH2  0   0.267  -2.3767   2.1784   0.1647
 T8S  H2   H  HCH3  0   0.221   4.9453  -0.2370  -1.2035
 T8S  H1   H  HCH3  0   0.230   5.6008  -0.9644   0.2581
 T8S  H    H  HCH3  0   0.235   4.2532  -1.7372  -0.5782
 T8S  H3   H  HCH1  0   0.252   3.4502  -0.5866   1.4388
 T8S  H21  H  HCH3  0   0.263  -4.0668  -1.9426   0.9362
 T8S  H19  H  HCH3  0   0.267  -5.5097  -0.9718   1.2352
 T8S  H20  H  HCH3  0   0.265  -5.0535  -1.4043  -0.4153
 T8S  H4   H  HCH3  0   0.225   4.6759   1.9537   0.2654
 T8S  H5   H  HCH3  0   0.237   3.5815   1.8966   1.6529
 T8S  H6   H  HCH3  0   0.242   5.1501   1.0977   1.7242
 T8S  H9   H  HCH3  0   0.244   2.2416   2.3027  -0.6521
 T8S  H8   H  HCH3  0   0.261   3.4083   1.3836  -1.6036
 T8S  H7   H  HCH3  0   0.261   1.7033   1.1738  -1.8943
 T8S  H17  H  HCH2  0   0.239  -0.6486   0.8046   1.2483
 T8S  H18  H  HCH2  0   0.257   0.0910   1.8901   0.0800

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
 T8S  C1   C    single  1.524  0.020  1.524
 T8S  C1   C2   single  1.524  0.020  1.524
 T8S  N    C1   single  1.467  0.020  1.467
 T8S  N    C3   single  1.450  0.020  1.450
 T8S  C4   N    single  1.353  0.020  1.353
 T8S  C4   O    double  1.227  0.020  1.227
 T8S  C5   C4   single  1.522  0.020  1.522
 T8S  C6   C5   single  1.526  0.020  1.526
 T8S  C7   C6   single  1.524  0.020  1.524
 T8S  N1   C7   single  1.452  0.020  1.452
 T8S  N1   C8   single  1.452  0.020  1.452
 T8S  C8   C9   single  1.523  0.020  1.523
 T8S  C9   C5   single  1.535  0.020  1.535
 T8S  C10  N1   single  1.351  0.020  1.351
 T8S  C10  O1   double  1.226  0.020  1.226
 T8S  C11  C10  single  1.512  0.020  1.512
 T8S  C5   H10  single  0.970  0.020  1.090
 T8S  C6   H11  single  0.970  0.020  1.090
 T8S  C6   H12  single  0.970  0.020  1.090
 T8S  C7   H13  single  0.970  0.020  1.090
 T8S  C7   H14  single  0.970  0.020  1.090
 T8S  C8   H15  single  0.970  0.020  1.090
 T8S  C8   H16  single  0.970  0.020  1.090
 T8S  C    H2   single  0.970  0.020  1.090
 T8S  C    H1   single  0.970  0.020  1.090
 T8S  C    H    single  0.970  0.020  1.090
 T8S  C1   H3   single  0.970  0.020  1.090
 T8S  C11  H21  single  0.970  0.020  1.090
 T8S  C11  H19  single  0.970  0.020  1.090
 T8S  C11  H20  single  0.970  0.020  1.090
 T8S  C2   H4   single  0.970  0.020  1.090
 T8S  C2   H5   single  0.970  0.020  1.090
 T8S  C2   H6   single  0.970  0.020  1.090
 T8S  C3   H9   single  0.970  0.020  1.090
 T8S  C3   H8   single  0.970  0.020  1.090
 T8S  C3   H7   single  0.970  0.020  1.090
 T8S  C9   H17  single  0.970  0.020  1.090
 T8S  C9   H18  single  0.970  0.020  1.090

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
 T8S  C10  N1   C8   121.09  3.000
 T8S  C10  N1   C7   125.00  3.000
 T8S  C8   N1   C7   113.02  3.000
 T8S  O    C4   N    121.78  3.000
 T8S  O    C4   C5   120.12  3.000
 T8S  N    C4   C5   118.04  3.000
 T8S  H10  C5   C9   107.98  3.000
 T8S  H10  C5   C6   106.99  3.000
 T8S  C9   C5   C6   109.99  3.000
 T8S  H10  C5   C4   109.96  3.000
 T8S  C9   C5   C4   109.73  3.000
 T8S  C6   C5   C4   112.08  3.000
 T8S  H12  C6   H11  107.27  3.000
 T8S  H12  C6   C7   109.13  3.000
 T8S  H11  C6   C7   108.98  3.000
 T8S  H12  C6   C5   110.61  3.000
 T8S  H11  C6   C5   110.60  3.000
 T8S  C7   C6   C5   110.19  3.000
 T8S  H14  C7   H13  106.54  3.000
 T8S  H14  C7   C6   109.98  3.000
 T8S  H13  C7   C6   110.37  3.000
 T8S  H14  C7   N1   108.31  3.000
 T8S  H13  C7   N1   110.82  3.000
 T8S  C6   C7   N1   110.72  3.000
 T8S  H16  C8   H15  107.48  3.000
 T8S  H16  C8   C9   110.59  3.000
 T8S  H15  C8   C9   109.75  3.000
 T8S  H16  C8   N1   109.56  3.000
 T8S  H15  C8   N1   108.62  3.000
 T8S  C9   C8   N1   110.76  3.000
 T8S  O1   C10  C11  120.51  3.000
 T8S  C11  C10  N1   117.35  3.000
 T8S  O1   C10  N1   122.13  3.000
 T8S  C3   N    C1   116.40  3.000
 T8S  C3   N    C4   124.51  3.000
 T8S  C1   N    C4   119.06  3.000
 T8S  H    C    H1   107.99  3.000
 T8S  H    C    H2   108.11  3.000
 T8S  H1   C    H2   107.43  3.000
 T8S  H    C    C1   110.89  3.000
 T8S  H1   C    C1   110.40  3.000
 T8S  H2   C    C1   111.86  3.000
 T8S  H3   C1   C2   107.50  3.000
 T8S  H3   C1   C    108.11  3.000
 T8S  C2   C1   C    112.15  3.000
 T8S  H3   C1   N    106.30  3.000
 T8S  C2   C1   N    111.44  3.000
 T8S  C    C1   N    111.03  3.000
 T8S  H20  C11  H19  108.43  3.000
 T8S  H20  C11  H21  107.38  3.000
 T8S  H19  C11  H21  108.25  3.000
 T8S  H20  C11  C10  112.03  3.000
 T8S  H19  C11  C10  108.89  3.000
 T8S  H21  C11  C10  111.74  3.000
 T8S  H6   C2   H5   107.77  3.000
 T8S  H6   C2   H4   107.30  3.000
 T8S  H5   C2   H4   108.28  3.000
 T8S  H6   C2   C1   109.24  3.000
 T8S  H5   C2   C1   111.37  3.000
 T8S  H4   C2   C1   112.69  3.000
 T8S  H7   C3   H8   106.51  3.000
 T8S  H7   C3   H9   108.15  3.000
 T8S  H8   C3   H9   107.93  3.000
 T8S  H7   C3   N    111.89  3.000
 T8S  H8   C3   N    109.56  3.000
 T8S  H9   C3   N    112.55  3.000
 T8S  H18  C9   H17  107.07  3.000
 T8S  H18  C9   C8   108.80  3.000
 T8S  H17  C9   C8   109.24  3.000
 T8S  H18  C9   C5   111.18  3.000
 T8S  H17  C9   C5   109.41  3.000
 T8S  C8   C9   C5   111.04  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
 T8S  CONST_01  O1   C10  N1   C7  180.00   0.0  0
 T8S  CONST_02  C11  C10  N1   C7    0.00   0.0  0
 T8S  CONST_03  O1   C10  N1   C8    0.00   0.0  0
 T8S  CONST_04  C11  C10  N1   C8  180.00   0.0  0
 T8S  CONST_05  C1   N    C4   C5  180.00   0.0  0
 T8S  CONST_06  C3   N    C4   C5    0.00   0.0  0
 T8S  CONST_07  C1   N    C4   O     0.00   0.0  0
 T8S  CONST_08  C3   N    C4   O   180.00   0.0  0
 T8S  Var_01    C5   C6   C7   N1  -56.94  30.0  1
 T8S  Var_02    C5   C9   C8   N1   54.64  30.0  1
 T8S  Var_03    C8   N1   C7   C6   59.48  30.0  1
 T8S  Var_04    C9   C8   N1   C7  -58.16  30.0  1
 T8S  Var_05    H21  C11  C10  N1   62.83  30.0  3
 T8S  Var_06    C    C1   N    C4   98.36  30.0  3
 T8S  Var_07    H9   C3   N    C4   97.37  30.0  3
 T8S  Var_08    H2   C    C1   N    61.85  30.0  3
 T8S  Var_09    H4   C2   C1   N   -69.42  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
 T8S  chir_01  C5  C4  C6  C9  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
 T8S  plan-1  C4   0.020
 T8S  plan-1  C5   0.020
 T8S  plan-1  N    0.020
 T8S  plan-1  O    0.020
 T8S  plan-1  C1   0.020
 T8S  plan-1  C3   0.020
 T8S  plan-2  N1   0.020
 T8S  plan-2  C7   0.020
 T8S  plan-2  C8   0.020
 T8S  plan-2  C10  0.020
 T8S  plan-2  C11  0.020
 T8S  plan-2  O1   0.020

