# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 05:15:12 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCN(CC1)C(=O)NCc2ccccc2
#
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
 UAT  UAT  "4-methyl-~{N}-(phenylmethyl)piperidine-1-carboxamide"
  ligand  37  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 PERFECT
;

data_comp_UAT
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
 UAT  C4   C  CH2   0  -0.327  -11.9061  -27.1748   4.3787
 UAT  C14  C  CH2   0  -0.419  -10.3443  -28.0826   2.1374
 UAT  C5   C  C     0   0.644  -13.6829  -26.7409   2.7083
 UAT  C6   C  CH2   0  -0.419  -14.7875  -28.5245   4.0239
 UAT  C11  C  CR16  0  -0.240  -16.8537  -30.4423   1.4777
 UAT  C7   C  CR6   0   0.123  -15.1632  -29.4468   2.8910
 UAT  C8   C  CR16  0  -0.299  -14.1832  -30.0917   2.1398
 UAT  C9   C  CR16  0  -0.242  -14.5322  -30.8997   1.0654
 UAT  C10  C  CR16  0  -0.264  -15.8685  -31.0758   0.7309
 UAT  C12  C  CR16  0  -0.301  -16.5005  -29.6333   2.5491
 UAT  C13  C  CH2   0  -0.289  -11.3644  -26.9578   2.0218
 UAT  N1   N  NT    0  -0.464  -12.4112  -27.1313   3.0130
 UAT  N2   N  NH1   0  -0.643  -14.6612  -27.1295   3.6053
 UAT  C3   C  CH2   0  -0.413  -10.9129  -28.3121   4.5522
 UAT  C1   C  CH3   0  -0.650   -8.8033  -29.3712   3.6635
 UAT  C2   C  CH1   0  -0.241   -9.7709  -28.2030   3.5465
 UAT  O1   O  O     0  -0.501  -13.9556  -26.0850   1.7120
 UAT  H1   H  HCH2  0   0.238  -11.4057  -26.2216   4.5988
 UAT  H2   H  HCH2  0   0.268  -12.7272  -27.2598   5.0853
 UAT  H3   H  HCH2  0   0.220  -10.8210  -29.0283   1.8563
 UAT  H4   H  HCH2  0   0.234   -9.5429  -27.9056   1.4153
 UAT  H5   H  HCH2  0   0.268  -15.5526  -28.5537   4.8005
 UAT  H6   H  HCH2  0   0.268  -13.8643  -28.8636   4.4904
 UAT  H8   H  HCR6  0   0.259  -13.1386  -29.9676   2.4000
 UAT  H9   H  HCR6  0   0.252  -13.7595  -31.3958   0.4920
 UAT  H10  H  HCR6  0   0.254  -16.1409  -31.7080  -0.1044
 UAT  H11  H  HCR6  0   0.250  -17.2745  -29.1448   3.1304
 UAT  H12  H  HCH2  0   0.253  -11.8059  -26.9533   1.0277
 UAT  H13  H  HCH2  0   0.217  -10.8665  -25.9885   2.1586
 UAT  H14  H  HNH1  0   0.379  -15.5539  -26.7402   3.3350
 UAT  H15  H  HCH2  0   0.234  -10.5230  -28.2928   5.5732
 UAT  H16  H  HCH2  0   0.221  -11.4284  -29.2709   4.4249
 UAT  H17  H  HCH3  0   0.225   -8.3798  -29.4373   4.6671
 UAT  H18  H  HCH3  0   0.214   -9.3077  -30.3171   3.4533
 UAT  H19  H  HCH3  0   0.225   -7.9751  -29.2734   2.9595
 UAT  H20  H  HCH1  0   0.214   -9.2232  -27.2771   3.7655
 UAT  H7   H  HCR6  0   0.253  -17.8979  -30.5815   1.2284

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
 UAT  C9   C10  aromatic  1.389  0.020  1.389
 UAT  C9   C8   aromatic  1.389  0.020  1.389
 UAT  O1   C5   double    1.224  0.020  1.224
 UAT  C10  C11  aromatic  1.389  0.020  1.389
 UAT  C8   C7   aromatic  1.393  0.020  1.393
 UAT  C5   N2   single    1.383  0.020  1.383
 UAT  C5   N1   single    1.365  0.020  1.365
 UAT  C13  N1   single    1.452  0.020  1.452
 UAT  C13  C14  single    1.523  0.020  1.523
 UAT  C11  C12  aromatic  1.388  0.020  1.388
 UAT  C7   C12  aromatic  1.393  0.020  1.393
 UAT  C7   C6   single    1.508  0.020  1.508
 UAT  N2   C6   single    1.462  0.020  1.462
 UAT  N1   C4   single    1.457  0.020  1.457
 UAT  C14  C2   single    1.526  0.020  1.526
 UAT  C4   C3   single    1.520  0.020  1.520
 UAT  C2   C3   single    1.526  0.020  1.526
 UAT  C2   C1   single    1.521  0.020  1.521
 UAT  C4   H1   single    0.970  0.020  1.090
 UAT  C4   H2   single    0.970  0.020  1.090
 UAT  C14  H3   single    0.970  0.020  1.090
 UAT  C14  H4   single    0.970  0.020  1.090
 UAT  C6   H5   single    0.970  0.020  1.090
 UAT  C6   H6   single    0.970  0.020  1.090
 UAT  C11  H7   single    0.930  0.020  1.080
 UAT  C8   H8   single    0.930  0.020  1.080
 UAT  C9   H9   single    0.930  0.020  1.080
 UAT  C10  H10  single    0.930  0.020  1.080
 UAT  C12  H11  single    0.930  0.020  1.080
 UAT  C13  H12  single    0.970  0.020  1.090
 UAT  C13  H13  single    0.970  0.020  1.090
 UAT  N2   H14  single    0.890  0.020  1.040
 UAT  C3   H15  single    0.970  0.020  1.090
 UAT  C3   H16  single    0.970  0.020  1.090
 UAT  C1   H17  single    0.970  0.020  1.090
 UAT  C1   H18  single    0.970  0.020  1.090
 UAT  C1   H19  single    0.970  0.020  1.090
 UAT  C2   H20  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
 UAT  H2   C4   H1   106.36  3.000
 UAT  H2   C4   C3   111.16  3.000
 UAT  H1   C4   C3   109.18  3.000
 UAT  H2   C4   N1   110.48  3.000
 UAT  H1   C4   N1   108.65  3.000
 UAT  C3   C4   N1   110.85  3.000
 UAT  H4   C14  H3   106.81  3.000
 UAT  H4   C14  C2   110.32  3.000
 UAT  H3   C14  C2   109.41  3.000
 UAT  H4   C14  C13  108.75  3.000
 UAT  H3   C14  C13  109.06  3.000
 UAT  C2   C14  C13  112.33  3.000
 UAT  O1   C5   N2   121.41  3.000
 UAT  N2   C5   N1   115.72  3.000
 UAT  O1   C5   N1   122.87  3.000
 UAT  H6   C6   H5   106.35  3.000
 UAT  H6   C6   N2   110.29  3.000
 UAT  H5   C6   N2   106.86  3.000
 UAT  H6   C6   C7   110.04  3.000
 UAT  H5   C6   C7   110.11  3.000
 UAT  N2   C6   C7   112.95  3.000
 UAT  H7   C11  C12  119.88  3.000
 UAT  H7   C11  C10  120.10  3.000
 UAT  C12  C11  C10  120.02  3.000
 UAT  C12  C7   C8   118.75  3.000
 UAT  C12  C7   C6   120.36  3.000
 UAT  C8   C7   C6   120.86  3.000
 UAT  H8   C8   C9   119.65  3.000
 UAT  H8   C8   C7   119.71  3.000
 UAT  C9   C8   C7   120.64  3.000
 UAT  H9   C9   C10  120.08  3.000
 UAT  H9   C9   C8   119.80  3.000
 UAT  C10  C9   C8   120.13  3.000
 UAT  H10  C10  C9   120.14  3.000
 UAT  H10  C10  C11  120.18  3.000
 UAT  C9   C10  C11  119.68  3.000
 UAT  H11  C12  C7   119.56  3.000
 UAT  H11  C12  C11  119.65  3.000
 UAT  C7   C12  C11  120.78  3.000
 UAT  H13  C13  H12  107.11  3.000
 UAT  H13  C13  N1   110.32  3.000
 UAT  H12  C13  N1   109.37  3.000
 UAT  H13  C13  C14  109.80  3.000
 UAT  H12  C13  C14  110.13  3.000
 UAT  N1   C13  C14  110.05  3.000
 UAT  C13  N1   C5   119.03  3.000
 UAT  C13  N1   C4   113.17  3.000
 UAT  C5   N1   C4   122.75  3.000
 UAT  H14  N2   C6   111.58  3.000
 UAT  H14  N2   C5   110.06  3.000
 UAT  C6   N2   C5   121.00  3.000
 UAT  H16  C3   H15  106.97  3.000
 UAT  H16  C3   C2   109.75  3.000
 UAT  H15  C3   C2   110.33  3.000
 UAT  H16  C3   C4   109.51  3.000
 UAT  H15  C3   C4   109.06  3.000
 UAT  C2   C3   C4   111.12  3.000
 UAT  H19  C1   H18  107.70  3.000
 UAT  H19  C1   H17  107.70  3.000
 UAT  H18  C1   H17  107.68  3.000
 UAT  H19  C1   C2   111.36  3.000
 UAT  H18  C1   C2   110.88  3.000
 UAT  H17  C1   C2   111.34  3.000
 UAT  H20  C2   C1   108.36  3.000
 UAT  H20  C2   C3   107.59  3.000
 UAT  C1   C2   C3   111.75  3.000
 UAT  H20  C2   C14  107.76  3.000
 UAT  C1   C2   C14  111.75  3.000
 UAT  C3   C2   C14  109.46  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
 UAT  CONST_01  C8   C9   C10  C11     0.00   0.0  0
 UAT  CONST_02  C8   C7   C12  C11     0.00   0.0  0
 UAT  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 UAT  CONST_04  C10  C11  C12  C7      0.00   0.0  0
 UAT  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 UAT  CONST_06  C12  C7   C8   C9      0.00   0.0  0
 UAT  CONST_07  C9   C8   C7   C6    180.00   0.0  0
 UAT  CONST_08  C11  C12  C7   C6    180.00   0.0  0
 UAT  CONST_09  H9   C9   C10  C11   180.00   0.0  0
 UAT  CONST_10  H9   C9   C8   C7    180.00   0.0  0
 UAT  CONST_11  H7   C11  C12  C7    180.00   0.0  0
 UAT  CONST_12  H10  C10  C9   C8    180.00   0.0  0
 UAT  CONST_13  H11  C12  C7   C8    180.00   0.0  0
 UAT  CONST_14  H7   C11  C10  C9    180.00   0.0  0
 UAT  CONST_15  H8   C8   C9   C10   180.00   0.0  0
 UAT  CONST_16  H11  C12  C11  C10   180.00   0.0  0
 UAT  CONST_17  H10  C10  C11  C12   180.00   0.0  0
 UAT  CONST_18  H8   C8   C7   C12   180.00   0.0  0
 UAT  CONST_20  O1   C5   N1   C13     0.00   0.0  0
 UAT  CONST_22  N2   C5   N1   C13   180.00   0.0  0
 UAT  CONST_24  H14  N2   C5   N1    180.00   0.0  0
 UAT  CONST_26  H14  N2   C5   O1      0.00   0.0  0
 UAT  Var_01    C14  C13  N1   C4     57.79  30.0  1
 UAT  Var_02    C3   C4   N1   C13   -58.89  30.0  1
 UAT  Var_03    C2   C14  C13  N1    -54.94  30.0  1
 UAT  Var_04    C2   C3   C4   N1     55.88  30.0  1
 UAT  Var_05    C5   N1   C13  C14  -146.64  30.0  1
 UAT  Var_06    C3   C4   N1   C5    146.57  30.0  1
 UAT  Var_07    H12  C13  N1   C4    178.90  30.0  1
 UAT  Var_08    H13  C13  N1   C4    -63.53  30.0  1
 UAT  Var_09    H1   C4   N1   C13    61.09  30.0  1
 UAT  Var_10    H2   C4   N1   C13   177.42  30.0  1
 UAT  Var_11    H3   C14  C13  N1     66.53  30.0  1
 UAT  Var_12    H4   C14  C13  N1   -177.34  30.0  1
 UAT  Var_13    H15  C3   C4   N1    177.73  30.0  1
 UAT  Var_14    H16  C3   C4   N1    -65.53  30.0  1
 UAT  Var_15    H12  C13  C14  C2   -175.60  30.0  1
 UAT  Var_16    H13  C13  C14  C2     66.68  30.0  1
 UAT  Var_17    H1   C4   C3   C2    -63.78  30.0  1
 UAT  Var_18    H2   C4   C3   C2    179.18  30.0  1
 UAT  Var_19    N2   C6   C7   C8     91.93  30.0  2
 UAT  Var_20    N2   C6   C7   C12   -85.92  30.0  2
 UAT  Var_21    H12  C13  N1   C5    -25.52  30.0  1
 UAT  Var_22    H13  C13  N1   C5     92.05  30.0  1
 UAT  Var_23    H1   C4   N1   C5    -93.45  30.0  1
 UAT  Var_24    H2   C4   N1   C5     22.88  30.0  1
 UAT  Var_25    H5   C6   C7   C8   -148.70  30.0  2
 UAT  Var_26    H6   C6   C7   C8    -31.79  30.0  2
 UAT  Var_27    H5   C6   C7   C12    33.45  30.0  2
 UAT  Var_28    H6   C6   C7   C12   150.36  30.0  2
 UAT  Var_29    C7   C6   N2   C5    -64.49  30.0  3
 UAT  Var_30    H14  N2   C6   C7     67.43  30.0  1
 UAT  Var_31    H5   C6   N2   C5    174.28  30.0  3
 UAT  Var_32    H6   C6   N2   C5     59.09  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
 UAT  chir_01  C2  C14  C3  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
 UAT  plan-1  C6   0.020
 UAT  plan-1  C11  0.020
 UAT  plan-1  C7   0.020
 UAT  plan-1  C8   0.020
 UAT  plan-1  C9   0.020
 UAT  plan-1  C10  0.020
 UAT  plan-1  C12  0.020
 UAT  plan-1  H8   0.020
 UAT  plan-1  H9   0.020
 UAT  plan-1  H10  0.020
 UAT  plan-1  H11  0.020
 UAT  plan-1  H7   0.020
 UAT  plan-2  C4   0.020
 UAT  plan-2  C5   0.020
 UAT  plan-2  C6   0.020
 UAT  plan-2  C13  0.020
 UAT  plan-2  N1   0.020
 UAT  plan-2  N2   0.020
 UAT  plan-2  O1   0.020
 UAT  plan-2  H14  0.020

