# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 04:06:58 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: ~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCN(CC1)C(=O)NC2CCCCCC2
#
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
 UA8  UA8  "~{N}-cycloheptyl-4-methyl-piperidine-1-carboxamide"
  ligand  43  17  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UA8
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
 UA8  C4   C  CH2   0  -0.287  -10.7253  -26.2792   2.6061
 UA8  C14  C  CH2   0  -0.410  -10.1625  -28.4920   4.3600
 UA8  C5   C  C     0   0.736  -12.7933  -27.3713   1.9699
 UA8  C6   C  CH1   0  -0.061  -15.0179  -28.3585   1.5474
 UA8  C11  C  CH2   0  -0.443  -16.5805  -29.8329   3.0223
 UA8  C7   C  CH2   0  -0.432  -14.8051  -29.5676   0.6308
 UA8  C8   C  CH2   0  -0.441  -16.0676  -30.1274  -0.0267
 UA8  C9   C  CH2   0  -0.425  -16.7715  -31.1860   0.8221
 UA8  C10  C  CH2   0  -0.425  -17.4443  -30.6876   2.0966
 UA8  C12  C  CH2   0  -0.460  -16.2606  -28.4540   2.4396
 UA8  C13  C  CH2   0  -0.311  -11.5866  -28.0531   4.0444
 UA8  N1   N  NT    0  -0.504  -11.6641  -27.3834   2.7566
 UA8  N2   N  NH1   0  -0.691  -13.8383  -28.1379   2.3687
 UA8  C3   C  CH2   0  -0.418   -9.2961  -26.7168   2.8781
 UA8  C1   C  CH3   0  -0.650   -7.7395  -27.8246   4.5279
 UA8  C2   C  CH1   0  -0.241   -9.1595  -27.3516   4.2559
 UA8  O1   O  O     0  -0.550  -12.8539  -26.6917   0.9464
 UA8  H1   H  HCH2  0   0.212  -10.9911  -25.4708   3.3017
 UA8  H2   H  HCH2  0   0.256  -10.8090  -25.8788   1.6005
 UA8  H3   H  HCH2  0   0.217   -9.8735  -29.2889   3.6665
 UA8  H4   H  HCH2  0   0.235  -10.1521  -28.9249   5.3635
 UA8  H5   H  HCH1  0   0.242  -15.1385  -27.4714   0.9249
 UA8  H6   H  HCH2  0   0.231  -17.1277  -29.6937   3.9577
 UA8  H7   H  HCH2  0   0.218  -15.6655  -30.3705   3.2945
 UA8  H8   H  HCH2  0   0.215  -14.3257  -30.3662   1.2065
 UA8  H9   H  HCH2  0   0.232  -14.0810  -29.2774  -0.1346
 UA8  H10  H  HCH2  0   0.229  -15.7882  -30.5921  -0.9754
 UA8  H11  H  HCH2  0   0.216  -16.7589  -29.3187  -0.2870
 UA8  H12  H  HCH2  0   0.221  -17.5268  -31.6888   0.2115
 UA8  H13  H  HCH2  0   0.207  -16.0349  -31.9549   1.0799
 UA8  H14  H  HCH2  0   0.208  -18.3321  -30.1042   1.8292
 UA8  H15  H  HCH2  0   0.222  -17.8124  -31.5557   2.6510
 UA8  H16  H  HCH2  0   0.238  -16.1452  -27.7215   3.2424
 UA8  H17  H  HCH2  0   0.231  -17.1273  -28.1175   1.8639
 UA8  H18  H  HCH2  0   0.225  -11.9609  -27.4001   4.8443
 UA8  H19  H  HCH2  0   0.244  -12.2010  -28.9519   4.0505
 UA8  H20  H  HNH1  0   0.393  -13.7598  -28.7255   3.1802
 UA8  H21  H  HCH2  0   0.214   -8.9817  -27.4355   2.1135
 UA8  H22  H  HCH2  0   0.231   -8.6399  -25.8471   2.7900
 UA8  H23  H  HCH3  0   0.225   -7.6486  -28.2599   5.5245
 UA8  H24  H  HCH3  0   0.214   -7.4380  -28.5858   3.8046
 UA8  H25  H  HCH3  0   0.225   -7.0281  -27.0002   4.4570
 UA8  H26  H  HCH1  0   0.213   -9.4235  -26.5936   5.0054

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
 UA8  C8   C9   single  1.529  0.020  1.529
 UA8  C8   C7   single  1.530  0.020  1.530
 UA8  C9   C10  single  1.525  0.020  1.525
 UA8  C7   C6   single  1.532  0.020  1.532
 UA8  O1   C5   double  1.230  0.020  1.230
 UA8  C10  C11  single  1.528  0.020  1.528
 UA8  C6   N2   single  1.454  0.020  1.454
 UA8  C6   C12  single  1.533  0.020  1.533
 UA8  C5   N2   single  1.356  0.020  1.356
 UA8  C5   N1   single  1.376  0.020  1.376
 UA8  C4   C3   single  1.519  0.020  1.519
 UA8  C4   N1   single  1.457  0.020  1.457
 UA8  C3   C2   single  1.523  0.020  1.523
 UA8  N1   C13  single  1.454  0.020  1.454
 UA8  C11  C12  single  1.531  0.020  1.531
 UA8  C2   C14  single  1.522  0.020  1.522
 UA8  C2   C1   single  1.521  0.020  1.521
 UA8  C13  C14  single  1.523  0.020  1.523
 UA8  C4   H1   single  0.970  0.020  1.090
 UA8  C4   H2   single  0.970  0.020  1.090
 UA8  C14  H3   single  0.970  0.020  1.090
 UA8  C14  H4   single  0.970  0.020  1.090
 UA8  C6   H5   single  0.970  0.020  1.090
 UA8  C11  H6   single  0.970  0.020  1.090
 UA8  C11  H7   single  0.970  0.020  1.090
 UA8  C7   H8   single  0.970  0.020  1.090
 UA8  C7   H9   single  0.970  0.020  1.090
 UA8  C8   H10  single  0.970  0.020  1.090
 UA8  C8   H11  single  0.970  0.020  1.090
 UA8  C9   H12  single  0.970  0.020  1.090
 UA8  C9   H13  single  0.970  0.020  1.090
 UA8  C10  H14  single  0.970  0.020  1.090
 UA8  C10  H15  single  0.970  0.020  1.090
 UA8  C12  H16  single  0.970  0.020  1.090
 UA8  C12  H17  single  0.970  0.020  1.090
 UA8  C13  H18  single  0.970  0.020  1.090
 UA8  C13  H19  single  0.970  0.020  1.090
 UA8  N2   H20  single  0.860  0.020  1.020
 UA8  C3   H21  single  0.970  0.020  1.090
 UA8  C3   H22  single  0.970  0.020  1.090
 UA8  C1   H23  single  0.970  0.020  1.090
 UA8  C1   H24  single  0.970  0.020  1.090
 UA8  C1   H25  single  0.970  0.020  1.090
 UA8  C2   H26  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
 UA8  H2   C4   H1   107.24  3.000
 UA8  H2   C4   C3   110.15  3.000
 UA8  H1   C4   C3   109.03  3.000
 UA8  H2   C4   N1   108.99  3.000
 UA8  H1   C4   N1   109.65  3.000
 UA8  C3   C4   N1   111.68  3.000
 UA8  H4   C14  H3   106.90  3.000
 UA8  H4   C14  C2   110.68  3.000
 UA8  H3   C14  C2   109.14  3.000
 UA8  H4   C14  C13  108.26  3.000
 UA8  H3   C14  C13  108.98  3.000
 UA8  C2   C14  C13  112.70  3.000
 UA8  O1   C5   N2   121.27  3.000
 UA8  N2   C5   N1   117.34  3.000
 UA8  O1   C5   N1   121.39  3.000
 UA8  H5   C6   N2   106.78  3.000
 UA8  H5   C6   C12  107.05  3.000
 UA8  N2   C6   C12  109.77  3.000
 UA8  H5   C6   C7   108.42  3.000
 UA8  C12  C6   C7   114.31  3.000
 UA8  N2   C6   C7   110.18  3.000
 UA8  H7   C11  H6   105.55  3.000
 UA8  H7   C11  C12  111.23  3.000
 UA8  H6   C11  C12  108.41  3.000
 UA8  H7   C11  C10  110.38  3.000
 UA8  H6   C11  C10  107.87  3.000
 UA8  C12  C11  C10  113.05  3.000
 UA8  H9   C7   H8   105.77  3.000
 UA8  H9   C7   C8   110.06  3.000
 UA8  H8   C7   C8   108.69  3.000
 UA8  H9   C7   C6   107.55  3.000
 UA8  H8   C7   C6   108.77  3.000
 UA8  C8   C7   C6   115.55  3.000
 UA8  H11  C8   H10  105.61  3.000
 UA8  H11  C8   C9   110.66  3.000
 UA8  H10  C8   C9   107.77  3.000
 UA8  H11  C8   C7   110.66  3.000
 UA8  H10  C8   C7   108.53  3.000
 UA8  C9   C8   C7   113.26  3.000
 UA8  H13  C9   H12  105.85  3.000
 UA8  H13  C9   C10  109.23  3.000
 UA8  H12  C9   C10  108.19  3.000
 UA8  H13  C9   C8   107.89  3.000
 UA8  H12  C9   C8   109.05  3.000
 UA8  C10  C9   C8   116.16  3.000
 UA8  H15  C10  H14  105.88  3.000
 UA8  H15  C10  C9   108.22  3.000
 UA8  H14  C10  C9   109.12  3.000
 UA8  H15  C10  C11  109.11  3.000
 UA8  H14  C10  C11  107.95  3.000
 UA8  C9   C10  C11  116.10  3.000
 UA8  H17  C12  H16  105.32  3.000
 UA8  H17  C12  C11  108.18  3.000
 UA8  H16  C12  C11  110.26  3.000
 UA8  H17  C12  C6   108.48  3.000
 UA8  H16  C12  C6   107.47  3.000
 UA8  C11  C12  C6   116.56  3.000
 UA8  H19  C13  H18  107.12  3.000
 UA8  H19  C13  N1   110.81  3.000
 UA8  H18  C13  N1   110.68  3.000
 UA8  H19  C13  C14  106.77  3.000
 UA8  H18  C13  C14  109.81  3.000
 UA8  N1   C13  C14  111.48  3.000
 UA8  C13  N1   C5   123.65  3.000
 UA8  C13  N1   C4   113.97  3.000
 UA8  C5   N1   C4   117.58  3.000
 UA8  H20  N2   C6   115.52  3.000
 UA8  H20  N2   C5   120.52  3.000
 UA8  C6   N2   C5   123.01  3.000
 UA8  H22  C3   H21  107.07  3.000
 UA8  H22  C3   C2   110.53  3.000
 UA8  H21  C3   C2   109.40  3.000
 UA8  H22  C3   C4   108.74  3.000
 UA8  H21  C3   C4   109.51  3.000
 UA8  C2   C3   C4   111.49  3.000
 UA8  H25  C1   H24  107.66  3.000
 UA8  H25  C1   H23  107.84  3.000
 UA8  H24  C1   H23  107.68  3.000
 UA8  H25  C1   C2   111.22  3.000
 UA8  H24  C1   C2   110.85  3.000
 UA8  H23  C1   C2   111.41  3.000
 UA8  H26  C2   C1   108.48  3.000
 UA8  H26  C2   C3   107.95  3.000
 UA8  C1   C2   C3   112.03  3.000
 UA8  H26  C2   C14  108.17  3.000
 UA8  C1   C2   C14  111.71  3.000
 UA8  C3   C2   C14  108.36  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
 UA8  CONST_02  O1   C5   N1   C13   180.00   0.0  0
 UA8  CONST_04  N1   C5   N2   C6    180.00   0.0  0
 UA8  CONST_05  N2   C5   N1   C13     0.00   0.0  0
 UA8  CONST_06  O1   C5   N2   C6      0.00   0.0  0
 UA8  CONST_07  H20  N2   C5   N1      0.00   0.0  0
 UA8  CONST_08  H20  N2   C5   O1    180.00   0.0  0
 UA8  Var_01    C14  C13  N1   C4    -53.03  30.0  1
 UA8  Var_02    C3   C4   N1   C13    54.63  30.0  1
 UA8  Var_03    C2   C3   C4   N1    -55.74  30.0  1
 UA8  Var_04    C2   C14  C13  N1     53.39  30.0  1
 UA8  Var_05    C5   N1   C13  C14   152.19  30.0  1
 UA8  Var_06    C3   C4   N1   C5   -148.96  30.0  1
 UA8  Var_07    H18  C13  N1   C4     69.51  30.0  1
 UA8  Var_08    H19  C13  N1   C4   -171.80  30.0  1
 UA8  Var_09    H1   C4   N1   C13   -66.33  30.0  1
 UA8  Var_10    H2   C4   N1   C13   176.57  30.0  1
 UA8  Var_11    H21  C3   C4   N1     65.47  30.0  1
 UA8  Var_12    H22  C3   C4   N1   -177.85  30.0  1
 UA8  Var_13    H3   C14  C13  N1    -67.92  30.0  1
 UA8  Var_14    H4   C14  C13  N1    176.16  30.0  1
 UA8  Var_15    H1   C4   C3   C2     65.58  30.0  1
 UA8  Var_16    H2   C4   C3   C2   -177.00  30.0  1
 UA8  Var_17    H18  C13  C14  C2    -69.65  30.0  1
 UA8  Var_18    H19  C13  C14  C2    174.54  30.0  1
 UA8  Var_19    H1   C4   N1   C5     90.08  30.0  1
 UA8  Var_20    H2   C4   N1   C5    -27.02  30.0  1
 UA8  Var_21    H18  C13  N1   C5    -85.27  30.0  1
 UA8  Var_22    H19  C13  N1   C5     33.42  30.0  1

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
 UA8  chir_01  C6  C7  N2   C12  positiv
 UA8  chir_02  C2  C3  C14  C1   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
 UA8  plan-1  C4   0.020
 UA8  plan-1  C5   0.020
 UA8  plan-1  C6   0.020
 UA8  plan-1  C13  0.020
 UA8  plan-1  N1   0.020
 UA8  plan-1  N2   0.020
 UA8  plan-1  O1   0.020
 UA8  plan-1  H20  0.020

